LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.52401 3.52401 3.52401 Created orthogonal box = (0 0 0) to (4.31601 2.49185 118.006) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.75469 4.9837 6.10377 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 2 1 31 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.376 | 4.376 | 4.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -523.78397 -523.78397 4118.43 -238.18608 -238.18608 12831.662 -523.78397 0 100 -524.46936 -524.46936 -41.193102 -60.314928 79.63843 -142.90281 -524.46936 0 200 -524.47785 -524.47785 -63.134269 18.278135 -322.93745 115.25651 -524.47785 0 300 -524.48018 -524.48018 7.7414745 -8.6186416 3.6075335 28.235532 -524.48018 0 400 -524.48033 -524.48033 1.8838059 -17.573668 3.0867195 20.138366 -524.48033 0 500 -524.48043 -524.48043 33.916588 40.317949 12.962505 48.469312 -524.48043 0 600 -524.57899 -524.57899 -697.81371 -1366.2663 -452.69086 -274.48399 -524.57899 0 700 -524.94846 -524.94846 233.16954 -358.15217 31.435219 1026.2256 -524.94846 0 800 -525.03845 -525.03845 13.666153 -354.13079 605.00802 -209.87877 -525.03845 0 900 -525.06395 -525.06395 -582.75895 -826.17819 97.844466 -1019.9431 -525.06395 0 1000 -525.08548 -525.08548 -16.502142 25.075383 51.822689 -126.4045 -525.08548 0 1100 -525.09041 -525.09041 -57.01062 56.568773 -181.46387 -46.136761 -525.09041 0 1200 -525.10271 -525.10271 7.4557128 -107.98184 139.43544 -9.086459 -525.10271 0 1300 -525.10464 -525.10464 3.4689583 -30.848905 28.722106 12.533674 -525.10464 0 1400 -525.10472 -525.10472 10.341481 9.3200161 8.5815239 13.122905 -525.10472 0 1500 -525.10477 -525.10477 0.048236273 -0.034958986 0.6240997 -0.44443189 -525.10477 0 1600 -525.1048 -525.1048 1.576771 5.9724074 0.37138849 -1.613483 -525.1048 0 1700 -525.1048 -525.1048 1.8879934 1.6439009 1.5750917 2.4449874 -525.1048 0 1800 -525.1048 -525.1048 -0.035680912 -0.088943742 -0.089098409 0.070999416 -525.1048 0 1900 -525.1048 -525.1048 0.0038293562 0.05533864 0.0066526585 -0.05050323 -525.1048 0 2000 -525.1048 -525.1048 -0.12337936 0.003957638 -0.13560312 -0.23849261 -525.1048 0 2100 -525.1048 -525.1048 0.0023923691 -0.018504025 -0.026456 0.052137132 -525.1048 0 2200 -525.1048 -525.1048 0.0063294004 0.008712856 0.0056226496 0.0046526956 -525.1048 0 2300 -525.1048 -525.1048 1.6306959e-05 0.00052554123 3.3538486e-05 -0.00051015884 -525.1048 0 2307 -525.1048 -525.1048 3.5974975e-05 -0.00079689051 -0.00025866187 0.0011634773 -525.1048 0 Loop time of 6.38133 on 1 procs for 2307 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 = -523.783969739 -525.104799138 -525.104799138 Force two-norm initial, final = 11.3142 2.75528e-06 Force max component initial, final = 10.1644 9.21364e-07 Final line search alpha, max atom move = 1 9.21364e-07 Iterations, force evaluations = 2307 4612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6707 | 4.6707 | 4.6707 | 0.0 | 73.19 Neigh | 1.0193 | 1.0193 | 1.0193 | 0.0 | 15.97 Comm | 0.27765 | 0.27765 | 0.27765 | 0.0 | 4.35 Output | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4132 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4315 ave 4315 max 4315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19611 ave 19611 max 19611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19611 Ave neighs/atom = 169.06 Neighbor list builds = 845 Dangerous builds = 477 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2307 -523.90941 -523.90941 3391.433 4735.3247 -4586.8129 10025.787 -523.90941 0 2400 -524.37329 -524.37329 -158.47261 31.670888 -221.8994 -285.18931 -524.37329 0 2500 -524.37975 -524.37975 659.94882 1262.2381 352.86908 364.73924 -524.37975 0 2600 -524.89513 -524.89513 1378.0021 -963.83127 4776.4821 321.35558 -524.89513 0 2700 -525.06365 -525.06365 -337.25931 553.91508 118.45801 -1684.151 -525.06365 0 2800 -525.09901 -525.09901 -180.83373 592.42744 -1086.2721 -48.656546 -525.09901 0 2900 -525.11672 -525.11672 -138.65439 -136.90803 -79.99627 -199.05888 -525.11672 0 3000 -525.12679 -525.12679 701.68265 687.80991 388.49733 1028.7407 -525.12679 0 3100 -525.13249 -525.13249 -25.297984 -98.10848 33.199535 -10.985006 -525.13249 0 3200 -525.13341 -525.13341 -14.16602 130.68439 -37.263886 -135.91857 -525.13341 0 3300 -525.13407 -525.13407 -1.9535633 -6.1815719 1.3030079 -0.98212605 -525.13407 0 3400 -525.13412 -525.13412 -44.295753 -45.275935 -56.947631 -30.663694 -525.13412 0 3500 -525.13415 -525.13415 3.5333025 3.1482809 4.1908957 3.2607309 -525.13415 0 3600 -525.13416 -525.13416 0.92858115 0.84711005 0.27898288 1.6596505 -525.13416 0 3700 -525.13417 -525.13417 -0.40636798 0.41167919 -0.89882619 -0.73195693 -525.13417 0 3800 -525.13418 -525.13418 1.9443759 1.0742522 5.7882961 -1.0294206 -525.13418 0 3900 -525.13418 -525.13418 -0.55340464 -0.59572138 -0.36134162 -0.70315092 -525.13418 0 4000 -525.13418 -525.13418 -0.89829734 -0.6398074 -3.7597816 1.7046969 -525.13418 0 4100 -525.13418 -525.13418 -1.1129842 -1.7464818 0.36808432 -1.9605552 -525.13418 0 4200 -525.13418 -525.13418 -0.1237478 -0.068580198 -0.093312738 -0.20935046 -525.13418 0 4300 -525.13418 -525.13418 -0.031292018 -0.047127678 -0.036908294 -0.009840082 -525.13418 0 4400 -525.13418 -525.13418 -0.0074877441 -0.0093314472 -0.0080418285 -0.0050899565 -525.13418 0 4416 -525.13418 -525.13418 6.9601587e-06 7.280782e-05 -2.5120738e-06 -4.9415271e-05 -525.13418 0 Loop time of 6.76555 on 1 procs for 2109 steps with 116 atoms 37.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.909405081 -525.134177713 -525.134177713 Force two-norm initial, final = 10.3309 2.70654e-06 Force max component initial, final = 7.94787 4.88124e-07 Final line search alpha, max atom move = 1 4.88124e-07 Iterations, force evaluations = 2109 4215 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8282 | 4.8282 | 4.8282 | 0.0 | 71.36 Neigh | 1.0092 | 1.0092 | 1.0092 | 0.0 | 14.92 Comm | 0.32201 | 0.32201 | 0.32201 | 0.0 | 4.76 Output | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.6057 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 685 Dangerous builds = 378 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4416 -525.13418 -525.13418 6.9599514e-06 7.2807865e-05 -2.5124347e-06 -4.9415576e-05 -525.13418 0 4424 -525.13418 -525.13418 2.9788206e-05 -0.00041989791 -0.00032908601 0.00083834853 -525.13418 0 Loop time of 0.0202169 on 1 procs for 8 steps with 116 atoms 19.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.134177713 -525.134177713 -525.134177713 Force two-norm initial, final = 2.33456e-06 1.48154e-06 Force max component initial, final = 4.88124e-07 6.64556e-07 Final line search alpha, max atom move = 1 6.64556e-07 Iterations, force evaluations = 8 16 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019449 | 0.019449 | 0.019449 | 0.0 | 96.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2452e-06 | 5.2452e-06 | 5.2452e-06 | 0.0 | 0.03 Other | | 0.0005736 | | | 2.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4424 -525.11699 -525.11699 55.705536 -543.05147 561.64291 148.52517 -525.11699 0 4500 -525.11717 -525.11717 -0.29644896 -0.15426854 -0.17042099 -0.56465735 -525.11717 0 4600 -525.11717 -525.11717 -0.055839936 -0.12401322 -0.066939958 0.023433367 -525.11717 0 4700 -525.11717 -525.11717 0.071856349 0.055917629 0.054671202 0.10498022 -525.11717 0 4763 -525.11717 -525.11717 -0.0021958067 -0.0054852864 -0.0051536426 0.0040515089 -525.11717 0 Loop time of 0.977708 on 1 procs for 339 steps with 116 atoms 35.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.116988407 -525.117166449 -525.117166449 Force two-norm initial, final = 0.631535 6.82958e-06 Force max component initial, final = 0.445213 4.34947e-06 Final line search alpha, max atom move = 1 4.34947e-06 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85851 | 0.85851 | 0.85851 | 0.0 | 87.81 Neigh | 0.04613 | 0.04613 | 0.04613 | 0.0 | 4.72 Comm | 0.0098431 | 0.0098431 | 0.0098431 | 0.0 | 1.01 Output | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.01 Modify | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.03 Other | | 0.06284 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 4763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4763 -525.07198 -525.07198 166.47036 -468.35391 564.65382 403.11118 -525.07198 0 4800 -525.07252 -525.07252 -19.269556 8.7773743 -30.274495 -36.311547 -525.07252 0 4900 -525.07254 -525.07254 -1.5165893 -1.7452916 -1.9066437 -0.8978327 -525.07254 0 5000 -525.07254 -525.07254 -0.38161744 -0.50038813 -0.3735081 -0.27095609 -525.07254 0 5100 -525.07254 -525.07254 -0.072364912 -0.073629602 -0.077375058 -0.066090076 -525.07254 0 5161 -525.07254 -525.07254 -0.019777005 -0.027152347 -0.013102078 -0.019076589 -525.07254 0 Loop time of 0.942561 on 1 procs for 398 steps with 116 atoms 42.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.071984145 -525.072544796 -525.072544796 Force two-norm initial, final = 0.671428 2.9424e-05 Force max component initial, final = 0.447613 2.15315e-05 Final line search alpha, max atom move = 1 2.15315e-05 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75871 | 0.75871 | 0.75871 | 0.0 | 80.49 Neigh | 0.074891 | 0.074891 | 0.074891 | 0.0 | 7.95 Comm | 0.049811 | 0.049811 | 0.049811 | 0.0 | 5.28 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00039148 | 0.00039148 | 0.00039148 | 0.0 | 0.04 Other | | 0.05869 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 5161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5161 -525.01063 -525.01063 288.25317 -276.8326 542.36125 599.23086 -525.01063 0 5200 -525.01166 -525.01166 -1.3074151 2.5646788 -5.3465081 -1.140416 -525.01166 0 5300 -525.0117 -525.0117 -1.6550449 -2.1191074 -2.7602552 -0.085772031 -525.0117 0 5400 -525.0117 -525.0117 -1.3495708 -1.2634474 -2.2368342 -0.54843075 -525.0117 0 5500 -525.0117 -525.0117 -1.0311527 -0.65690239 -1.3140966 -1.1224589 -525.0117 0 5600 -525.0117 -525.0117 -0.040456296 -0.38492026 0.23550665 0.028044726 -525.0117 0 5700 -525.0117 -525.0117 0.27339629 0.3107796 0.29410765 0.21530161 -525.0117 0 5800 -525.0117 -525.0117 -0.0039939401 0.15786272 -0.12861638 -0.041228163 -525.0117 0 5861 -525.0117 -525.0117 0.069233306 0.040152353 0.13783177 0.029715794 -525.0117 0 Loop time of 2.15381 on 1 procs for 700 steps with 116 atoms 34.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.010631267 -525.011704977 -525.011704977 Force two-norm initial, final = 0.693657 0.000140177 Force max component initial, final = 0.475067 0.000109273 Final line search alpha, max atom move = 1 0.000109273 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8991 | 1.8991 | 1.8991 | 0.0 | 88.18 Neigh | 0.050116 | 0.050116 | 0.050116 | 0.0 | 2.33 Comm | 0.021578 | 0.021578 | 0.021578 | 0.0 | 1.00 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 0.03 Other | | 0.1821 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 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 : 5861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5861 -524.94597 -524.94597 428.37142 40.571364 502.37511 742.16779 -524.94597 0 5900 -524.94746 -524.94746 -9.0540505 -2.6806648 -8.6559234 -15.825563 -524.94746 0 6000 -524.94754 -524.94754 0.4914394 4.0781118 -2.3534316 -0.25036206 -524.94754 0 6100 -524.94754 -524.94754 0.680657 0.65365375 0.31784071 1.0704765 -524.94754 0 6200 -524.94754 -524.94754 -0.040380657 -0.051234707 -0.06180088 -0.0081063829 -524.94754 0 6300 -524.94754 -524.94754 9.3948529e-05 0.00080213916 0.00136703 -0.0018873236 -524.94754 0 6319 -524.94754 -524.94754 -0.00030688324 -0.00048707988 0.00065505384 -0.0010886237 -524.94754 0 Loop time of 1.3718 on 1 procs for 458 steps with 116 atoms 32.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.945971297 -524.947542398 -524.947542398 Force two-norm initial, final = 0.733905 1.08572e-06 Force max component initial, final = 0.588484 8.63243e-07 Final line search alpha, max atom move = 1 8.63243e-07 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0442 | 1.0442 | 1.0442 | 0.0 | 76.12 Neigh | 0.053584 | 0.053584 | 0.053584 | 0.0 | 3.91 Comm | 0.036891 | 0.036891 | 0.036891 | 0.0 | 2.69 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.008251 | 0.008251 | 0.008251 | 0.0 | 0.60 Other | | 0.2288 | | | 16.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 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 : 6319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6319 -524.89073 -524.89073 541.46039 369.22672 440.78789 814.36655 -524.89073 0 6400 -524.89256 -524.89256 -0.3550951 -4.619938 28.434139 -24.879487 -524.89256 0 6500 -524.89258 -524.89258 0.42488748 0.55724965 0.41145111 0.30596168 -524.89258 0 6600 -524.89258 -524.89258 -0.0085190834 -0.020072513 -0.0010717798 -0.0044129578 -524.89258 0 6621 -524.89258 -524.89258 0.0073952265 0.046957013 0.066202424 -0.090973758 -524.89258 0 Loop time of 1.04024 on 1 procs for 302 steps with 116 atoms 32.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.890730647 -524.892582713 -524.892582713 Force two-norm initial, final = 0.813035 0.000111909 Force max component initial, final = 0.645898 7.21622e-05 Final line search alpha, max atom move = 1 7.21622e-05 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89585 | 0.89585 | 0.89585 | 0.0 | 86.12 Neigh | 0.069731 | 0.069731 | 0.069731 | 0.0 | 6.70 Comm | 0.010719 | 0.010719 | 0.010719 | 0.0 | 1.03 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.03 Other | | 0.0636 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6621 -524.85149 -524.85149 436.08376 257.49792 326.43832 724.31504 -524.85149 0 6700 -524.85281 -524.85281 -2.4093201 8.1063845 -6.2931902 -9.0411546 -524.85281 0 6800 -524.85282 -524.85282 0.20602567 0.42811029 0.53266887 -0.34270215 -524.85282 0 6900 -524.85282 -524.85282 0.0037371832 -0.025665026 0.06191522 -0.025038644 -524.85282 0 6985 -524.85282 -524.85282 -0.0018026228 -0.0017154205 -0.002410554 -0.0012818937 -524.85282 0 Loop time of 0.886551 on 1 procs for 364 steps with 116 atoms 40.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.85149377 -524.852815387 -524.852815387 Force two-norm initial, final = 0.679706 3.42875e-06 Force max component initial, final = 0.574667 1.91306e-06 Final line search alpha, max atom move = 1 1.91306e-06 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74331 | 0.74331 | 0.74331 | 0.0 | 83.84 Neigh | 0.014306 | 0.014306 | 0.014306 | 0.0 | 1.61 Comm | 0.045986 | 0.045986 | 0.045986 | 0.0 | 5.19 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.04 Other | | 0.08256 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6985 -524.82218 -524.82218 192.06867 -155.06136 186.9757 544.29166 -524.82218 0 7000 -524.82264 -524.82264 -4.2710813 -25.372421 -2.397944 14.957122 -524.82264 0 7100 -524.82278 -524.82278 6.771121 11.552159 -1.396852 10.158056 -524.82278 0 7200 -524.82279 -524.82279 2.5809636 1.7833775 1.2434083 4.716105 -524.82279 0 7300 -524.82279 -524.82279 -0.43288225 -3.1490148 -0.050058848 1.9004269 -524.82279 0 7400 -524.82279 -524.82279 -0.017621472 -0.0053581398 -0.093286388 0.045780113 -524.82279 0 7500 -524.82279 -524.82279 0.001499347 0.0056018127 0.0068673924 -0.0079711641 -524.82279 0 7583 -524.82279 -524.82279 -0.0014016747 -0.0017984025 -0.0010022706 -0.0014043509 -524.82279 0 Loop time of 2.03056 on 1 procs for 598 steps with 116 atoms 33.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.822184554 -524.822788822 -524.822788822 Force two-norm initial, final = 0.481159 2.08212e-06 Force max component initial, final = 0.431954 1.42752e-06 Final line search alpha, max atom move = 1 1.42752e-06 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7576 | 1.7576 | 1.7576 | 0.0 | 86.56 Neigh | 0.084109 | 0.084109 | 0.084109 | 0.0 | 4.14 Comm | 0.019782 | 0.019782 | 0.019782 | 0.0 | 0.97 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.03 Other | | 0.1683 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 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 : 7583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7583 -524.80001 -524.80001 170.88961 -73.393647 97.203938 488.85854 -524.80001 0 7600 -524.8003 -524.8003 -9.8342588 3.268698 -11.518781 -21.252694 -524.8003 0 7700 -524.80041 -524.80041 -2.1041825 4.1480184 -3.7546599 -6.7059061 -524.80041 0 7800 -524.80041 -524.80041 0.11796563 1.1333145 -0.51271893 -0.26669868 -524.80041 0 7900 -524.80041 -524.80041 0.0057218723 0.0038499473 0.0013052505 0.012010419 -524.80041 0 7957 -524.80041 -524.80041 -0.0018426778 -0.0025084388 -0.00095013421 -0.0020694603 -524.80041 0 Loop time of 1.28981 on 1 procs for 374 steps with 116 atoms 33.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.800012402 -524.800414709 -524.800414709 Force two-norm initial, final = 0.404145 3.09495e-06 Force max component initial, final = 0.388013 1.9913e-06 Final line search alpha, max atom move = 1 1.9913e-06 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0021 | 1.0021 | 1.0021 | 0.0 | 77.69 Neigh | 0.1297 | 0.1297 | 0.1297 | 0.0 | 10.06 Comm | 0.033099 | 0.033099 | 0.033099 | 0.0 | 2.57 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.01 Modify | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.03 Other | | 0.1245 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7957 -524.7867 -524.7867 177.01321 59.517443 15.504266 456.01793 -524.7867 0 8000 -524.78697 -524.78697 22.905396 -2.468687 42.456903 28.727973 -524.78697 0 8100 -524.787 -524.787 4.2590871 -7.7583873 5.810964 14.724685 -524.787 0 8200 -524.787 -524.787 0.71977974 0.15707657 0.083724584 1.9185381 -524.787 0 8300 -524.787 -524.787 0.067016661 1.6428175 -0.80959143 -0.63217611 -524.787 0 8400 -524.787 -524.787 0.020598272 0.01838511 0.079436725 -0.036027021 -524.787 0 8448 -524.787 -524.787 0.010452786 0.023332089 0.020510594 -0.012484326 -524.787 0 Loop time of 1.72662 on 1 procs for 491 steps with 116 atoms 32.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.78670317 -524.787003952 -524.787003952 Force two-norm initial, final = 0.367491 3.73524e-05 Force max component initial, final = 0.361991 1.85234e-05 Final line search alpha, max atom move = 1 1.85234e-05 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.56 | 1.56 | 1.56 | 0.0 | 90.35 Neigh | 0.043842 | 0.043842 | 0.043842 | 0.0 | 2.54 Comm | 0.016472 | 0.016472 | 0.016472 | 0.0 | 0.95 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.03 Other | | 0.1057 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8448 -524.78244 -524.78244 191.01232 190.42123 -60.165984 442.7817 -524.78244 0 8500 -524.78268 -524.78268 -21.641385 -7.257013 -26.296143 -31.371 -524.78268 0 8600 -524.78272 -524.78272 -0.42076127 0.043670271 -1.2489257 -0.05702843 -524.78272 0 8700 -524.78272 -524.78272 -0.3004045 -1.1115603 -0.016133624 0.22648044 -524.78272 0 8732 -524.78272 -524.78272 0.013295824 0.090401592 -0.069449021 0.018934901 -524.78272 0 Loop time of 1.01105 on 1 procs for 284 steps with 116 atoms 33.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.782443509 -524.782723579 -524.782723579 Force two-norm initial, final = 0.387986 9.32501e-05 Force max component initial, final = 0.35153 7.17764e-05 Final line search alpha, max atom move = 1 7.17764e-05 Iterations, force evaluations = 284 568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83516 | 0.83516 | 0.83516 | 0.0 | 82.60 Neigh | 0.049576 | 0.049576 | 0.049576 | 0.0 | 4.90 Comm | 0.030618 | 0.030618 | 0.030618 | 0.0 | 3.03 Output | 0.024036 | 0.024036 | 0.024036 | 0.0 | 2.38 Modify | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.03 Other | | 0.07135 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8732 -524.78763 -524.78763 91.019365 51.843765 -153.27687 374.4912 -524.78763 0 8800 -524.78787 -524.78787 9.952603 15.928886 3.8685433 10.06038 -524.78787 0 8900 -524.78789 -524.78789 3.5488651 2.83906 6.7943161 1.0132192 -524.78789 0 9000 -524.78789 -524.78789 -0.090811227 0.79349577 -0.34098782 -0.72494163 -524.78789 0 9100 -524.78789 -524.78789 -0.01284248 -0.075924394 -0.011900668 0.049297623 -524.78789 0 9200 -524.78789 -524.78789 0.0052122597 -0.017940666 0.081499739 -0.047922294 -524.78789 0 9266 -524.78789 -524.78789 0.00028324101 -0.0021109854 0.00061196056 0.0023487479 -524.78789 0 Loop time of 1.86092 on 1 procs for 534 steps with 116 atoms 33.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.787632206 -524.787887825 -524.787887825 Force two-norm initial, final = 0.331046 2.7943e-06 Force max component initial, final = 0.297355 1.86481e-06 Final line search alpha, max atom move = 1 1.86481e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5337 | 1.5337 | 1.5337 | 0.0 | 82.42 Neigh | 0.084254 | 0.084254 | 0.084254 | 0.0 | 4.53 Comm | 0.078825 | 0.078825 | 0.078825 | 0.0 | 4.24 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.03 Other | | 0.1634 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9266 -524.80779 -524.80779 -126.1742 -330.32892 -265.98461 217.79091 -524.80779 0 9300 -524.80819 -524.80819 -2.7501747 -3.2468543 -1.8100461 -3.1936238 -524.80819 0 9400 -524.8082 -524.8082 -1.3262221 -1.39832 -1.3796647 -1.2006816 -524.8082 0 9500 -524.8082 -524.8082 -1.291263 -1.1939729 -1.0706495 -1.6091667 -524.8082 0 9600 -524.8082 -524.8082 -0.19436444 -0.48828758 -0.19739212 0.10258637 -524.8082 0 9700 -524.8082 -524.8082 0.064237666 0.080135339 0.041810428 0.070767232 -524.8082 0 9762 -524.8082 -524.8082 0.0041898163 0.005276923 -0.0052637316 0.012556257 -524.8082 0 Loop time of 1.31422 on 1 procs for 496 steps with 116 atoms 39.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.807794193 -524.808196241 -524.808196241 Force two-norm initial, final = 0.395558 1.22414e-05 Force max component initial, final = 0.262309 9.96888e-06 Final line search alpha, max atom move = 1 9.96888e-06 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2048 | 1.2048 | 1.2048 | 0.0 | 91.67 Neigh | 0.014086 | 0.014086 | 0.014086 | 0.0 | 1.07 Comm | 0.050294 | 0.050294 | 0.050294 | 0.0 | 3.83 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 0.04 Other | | 0.04444 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 27 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 : 9762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9762 -524.84393 -524.84393 -130.86854 -205.08304 -331.27572 143.75313 -524.84393 0 9800 -524.84439 -524.84439 4.3513651 1.0759082 8.0214486 3.9567385 -524.84439 0 9900 -524.84439 -524.84439 0.27565881 0.43860046 -0.13857703 0.52695299 -524.84439 0 10000 -524.84439 -524.84439 0.4343045 -0.36223309 1.1837783 0.48136834 -524.84439 0 10100 -524.84439 -524.84439 0.2576951 0.48625548 -0.12330052 0.41013035 -524.84439 0 10200 -524.84439 -524.84439 -0.033873835 -0.044680702 -0.031399571 -0.025541232 -524.84439 0 10264 -524.84439 -524.84439 -4.0253582e-06 -1.9291217e-05 4.1552819e-06 3.05986e-06 -524.84439 0 Loop time of 1.43696 on 1 procs for 502 steps with 116 atoms 40.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.843929022 -524.844390759 -524.844390759 Force two-norm initial, final = 0.352673 4.03995e-08 Force max component initial, final = 0.263041 1.53174e-08 Final line search alpha, max atom move = 1 1.53174e-08 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2058 | 1.2058 | 1.2058 | 0.0 | 83.91 Neigh | 0.0015979 | 0.0015979 | 0.0015979 | 0.0 | 0.11 Comm | 0.082767 | 0.082767 | 0.082767 | 0.0 | 5.76 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.04 Other | | 0.1461 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 10264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10264 -524.88724 -524.88724 -76.149399 92.545975 -372.98619 51.992023 -524.88724 0 10300 -524.88762 -524.88762 -0.41333721 -0.32779266 0.066717682 -0.97893664 -524.88762 0 10400 -524.88762 -524.88762 -0.030648788 0.036325387 -0.061183365 -0.067088386 -524.88762 0 10437 -524.88762 -524.88762 0.017360699 0.010479854 0.026999873 0.014602371 -524.88762 0 Loop time of 0.463857 on 1 procs for 173 steps with 116 atoms 44.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.887240963 -524.887616277 -524.887616277 Force two-norm initial, final = 0.327186 3.47212e-05 Force max component initial, final = 0.296134 2.14385e-05 Final line search alpha, max atom move = 1 2.14385e-05 Iterations, force evaluations = 173 346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4077 | 0.4077 | 0.4077 | 0.0 | 87.89 Neigh | 0.0020797 | 0.0020797 | 0.0020797 | 0.0 | 0.45 Comm | 0.021768 | 0.021768 | 0.021768 | 0.0 | 4.69 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.01 Modify | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.04 Other | | 0.03209 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10437 -524.92541 -524.92541 -73.49192 288.78462 -410.11015 -99.150227 -524.92541 0 10500 -524.9257 -524.9257 1.6473207 1.4377001 1.7534451 1.7508169 -524.9257 0 10600 -524.9257 -524.9257 0.002873272 -0.056171997 -0.0090959613 0.073887774 -524.9257 0 10670 -524.9257 -524.9257 9.8631211e-06 -0.00061311279 -8.1147828e-05 0.00072384998 -524.9257 0 Loop time of 0.668141 on 1 procs for 233 steps with 116 atoms 41.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.925405341 -524.925699546 -524.925699546 Force two-norm initial, final = 0.415127 9.66991e-07 Force max component initial, final = 0.325591 5.74661e-07 Final line search alpha, max atom move = 1 5.74661e-07 Iterations, force evaluations = 233 466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52545 | 0.52545 | 0.52545 | 0.0 | 78.64 Neigh | 0.0084133 | 0.0084133 | 0.0084133 | 0.0 | 1.26 Comm | 0.027736 | 0.027736 | 0.027736 | 0.0 | 4.15 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.01 Modify | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.04 Other | | 0.1062 | | | 15.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10670 -524.94653 -524.94653 -62.616605 379.96358 -428.75058 -139.06281 -524.94653 0 10700 -524.94669 -524.94669 -1.3772374 -2.0249789 -2.8742819 0.76754847 -524.94669 0 10800 -524.94669 -524.94669 -0.62271201 -1.3834634 -0.06134794 -0.42332466 -524.94669 0 10900 -524.94669 -524.94669 -0.85105449 -1.7256977 -0.17479721 -0.65266861 -524.94669 0 11000 -524.94669 -524.94669 -0.33394893 -0.3503015 -0.09949662 -0.55204866 -524.94669 0 11100 -524.94669 -524.94669 0.0096480558 -0.043000975 0.11471981 -0.042774665 -524.94669 0 11166 -524.94669 -524.94669 3.4889967e-06 8.2595602e-05 -7.6294082e-05 4.1654698e-06 -524.94669 0 Loop time of 1.2534 on 1 procs for 496 steps with 116 atoms 43.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.94652833 -524.946690056 -524.946690056 Force two-norm initial, final = 0.470532 2.21012e-07 Force max component initial, final = 0.340373 6.55549e-08 Final line search alpha, max atom move = 1 6.55549e-08 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0431 | 1.0431 | 1.0431 | 0.0 | 83.22 Neigh | 0.0068862 | 0.0068862 | 0.0068862 | 0.0 | 0.55 Comm | 0.039036 | 0.039036 | 0.039036 | 0.0 | 3.11 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.04 Other | | 0.1637 | | | 13.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 11166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11166 -524.94114 -524.94114 17.092149 419.46163 -412.22757 44.042385 -524.94114 0 11200 -524.94122 -524.94122 -1.0751183 -0.96986408 -1.3124878 -0.94300289 -524.94122 0 11300 -524.94122 -524.94122 0.013487577 0.045938476 -0.025202692 0.019726947 -524.94122 0 11371 -524.94122 -524.94122 -0.010602513 -0.027856828 0.0085280608 -0.012478772 -524.94122 0 Loop time of 0.270879 on 1 procs for 205 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 = -524.941144011 -524.941217244 -524.941217244 Force two-norm initial, final = 0.468359 4.2386e-05 Force max component initial, final = 0.332986 2.21098e-05 Final line search alpha, max atom move = 1 2.21098e-05 Iterations, force evaluations = 205 410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23994 | 0.23994 | 0.23994 | 0.0 | 88.58 Neigh | 0.004967 | 0.004967 | 0.004967 | 0.0 | 1.83 Comm | 0.0062525 | 0.0062525 | 0.0062525 | 0.0 | 2.31 Output | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.02 Modify | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.07 Other | | 0.01948 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 11371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11371 -524.90381 -524.90381 73.197247 385.39816 -372.23202 206.4256 -524.90381 0 11400 -524.90413 -524.90413 -3.245626 2.2525369 -1.0731724 -10.916243 -524.90413 0 11500 -524.90414 -524.90414 0.20891997 -0.092208254 0.38918222 0.32978593 -524.90414 0 11600 -524.90414 -524.90414 -0.047953479 -0.02763441 -0.060539711 -0.055686316 -524.90414 0 11601 -524.90414 -524.90414 0.0038464201 0.014665089 -0.0078569838 0.0047311547 -524.90414 0 Loop time of 0.524375 on 1 procs for 230 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 = -524.903806496 -524.90414033 -524.90414033 Force two-norm initial, final = 0.463316 1.7783e-05 Force max component initial, final = 0.305948 1.16406e-05 Final line search alpha, max atom move = 1 1.16406e-05 Iterations, force evaluations = 230 460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45923 | 0.45923 | 0.45923 | 0.0 | 87.58 Neigh | 0.0093822 | 0.0093822 | 0.0093822 | 0.0 | 1.79 Comm | 0.0076418 | 0.0076418 | 0.0076418 | 0.0 | 1.46 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.05 Other | | 0.0478 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11601 -524.83431 -524.83431 83.418764 304.21133 -310.87409 256.91906 -524.83431 0 11700 -524.83521 -524.83521 0.61468889 -2.5072676 1.5283222 2.8230121 -524.83521 0 11800 -524.83521 -524.83521 -0.27035387 0.60929309 -0.42620631 -0.99414839 -524.83521 0 11900 -524.83521 -524.83521 0.01293531 0.64348006 -0.16168583 -0.4429883 -524.83521 0 12000 -524.83521 -524.83521 -0.00014561853 -0.0017075889 0.0012411992 2.9534102e-05 -524.83521 0 12079 -524.83521 -524.83521 3.2231876e-07 2.7711809e-07 4.2266436e-07 2.6717382e-07 -524.83521 0 Loop time of 1.38015 on 1 procs for 478 steps with 116 atoms 38.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.834308314 -524.835211434 -524.835211434 Force two-norm initial, final = 0.429214 2.5377e-09 Force max component initial, final = 0.246801 6.18042e-10 Final line search alpha, max atom move = 1 6.18042e-10 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2004 | 1.2004 | 1.2004 | 0.0 | 86.98 Neigh | 0.017445 | 0.017445 | 0.017445 | 0.0 | 1.26 Comm | 0.035411 | 0.035411 | 0.035411 | 0.0 | 2.57 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.01 Modify | 0.015912 | 0.015912 | 0.015912 | 0.0 | 1.15 Other | | 0.1109 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 12079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12079 -524.73652 -524.73652 138.92403 258.52351 -210.01112 368.25971 -524.73652 0 12100 -524.73835 -524.73835 -38.583353 -17.39568 23.083771 -121.43815 -524.73835 0 12200 -524.73851 -524.73851 3.6945511 1.8991167 1.4695836 7.714953 -524.73851 0 12300 -524.73851 -524.73851 -0.037182491 0.22107481 0.25047086 -0.58309314 -524.73851 0 12380 -524.73851 -524.73851 -0.011928626 -0.0056291913 -0.013017851 -0.017138836 -524.73851 0 Loop time of 0.779161 on 1 procs for 301 steps with 116 atoms 45.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.736516486 -524.738507083 -524.738507083 Force two-norm initial, final = 0.45544 1.90191e-05 Force max component initial, final = 0.292386 1.36074e-05 Final line search alpha, max atom move = 1 1.36074e-05 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63745 | 0.63745 | 0.63745 | 0.0 | 81.81 Neigh | 0.044227 | 0.044227 | 0.044227 | 0.0 | 5.68 Comm | 0.023609 | 0.023609 | 0.023609 | 0.0 | 3.03 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00033164 | 0.00033164 | 0.00033164 | 0.0 | 0.04 Other | | 0.07348 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12380 -524.61815 -524.61815 263.44357 276.20183 -69.810313 583.93919 -524.61815 0 12400 -524.62152 -524.62152 29.579327 30.592201 25.814056 32.331723 -524.62152 0 12500 -524.62193 -524.62193 -1.1221222 -2.3264857 -1.8171439 0.77726312 -524.62193 0 12600 -524.62194 -524.62194 -0.39337639 0.11091378 -0.11933906 -1.1717039 -524.62194 0 12700 -524.62194 -524.62194 -0.74004858 -0.85499115 0.026819662 -1.3919743 -524.62194 0 12800 -524.62194 -524.62194 -0.67540419 -0.19368377 -0.50349152 -1.3290373 -524.62194 0 12900 -524.62194 -524.62194 -0.041757598 -0.012391941 0.020981974 -0.13386283 -524.62194 0 13000 -524.62194 -524.62194 -0.033198774 -0.043434519 -0.031544792 -0.024617009 -524.62194 0 13014 -524.62194 -524.62194 -0.0347613 -0.030959375 -0.025577684 -0.047746841 -524.62194 0 Loop time of 1.95478 on 1 procs for 634 steps with 116 atoms 36.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.618145082 -524.62193556 -524.62193556 Force two-norm initial, final = 0.598597 6.70907e-05 Force max component initial, final = 0.463706 3.79165e-05 Final line search alpha, max atom move = 1 3.79165e-05 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7179 | 1.7179 | 1.7179 | 0.0 | 87.88 Neigh | 0.048531 | 0.048531 | 0.048531 | 0.0 | 2.48 Comm | 0.065087 | 0.065087 | 0.065087 | 0.0 | 3.33 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.03 Other | | 0.1225 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 67 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 : 13014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13014 -524.49016 -524.49016 379.16346 280.88722 53.866219 802.73694 -524.49016 0 13100 -524.4959 -524.4959 -6.096168 -13.011964 -9.0374471 3.7609071 -524.4959 0 13200 -524.49592 -524.49592 -1.9007399 -1.9731461 -1.6778691 -2.0512045 -524.49592 0 13300 -524.49592 -524.49592 0.1935214 0.038472802 0.080830299 0.46126109 -524.49592 0 13400 -524.49592 -524.49592 -0.0065007349 0.03999982 -0.26315376 0.20365173 -524.49592 0 13463 -524.49592 -524.49592 0.0031933792 0.01470431 -0.037106333 0.031982161 -524.49592 0 Loop time of 1.40587 on 1 procs for 449 steps with 116 atoms 39.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.490164493 -524.495919332 -524.495919332 Force two-norm initial, final = 0.767107 4.28833e-05 Force max component initial, final = 0.637651 2.94871e-05 Final line search alpha, max atom move = 1 2.94871e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1149 | 1.1149 | 1.1149 | 0.0 | 79.30 Neigh | 0.095964 | 0.095964 | 0.095964 | 0.0 | 6.83 Comm | 0.069349 | 0.069349 | 0.069349 | 0.0 | 4.93 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.04 Other | | 0.125 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 79 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13463 -524.36085 -524.36085 340.55679 62.803803 60.724816 898.14175 -524.36085 0 13500 -524.36665 -524.36665 -3.4685609 110.97461 -85.57713 -35.80316 -524.36665 0 13600 -524.36706 -524.36706 11.752962 -4.23015 -4.7663842 44.25542 -524.36706 0 13700 -524.36707 -524.36707 -0.093455337 -0.070975574 -0.17887619 -0.03051425 -524.36707 0 13771 -524.36707 -524.36707 0.047926005 0.049976112 0.038088247 0.055713657 -524.36707 0 Loop time of 1.06796 on 1 procs for 308 steps with 116 atoms 36.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.360845535 -524.367067714 -524.367067714 Force two-norm initial, final = 0.807522 7.14252e-05 Force max component initial, final = 0.71374 4.42743e-05 Final line search alpha, max atom move = 1 4.42743e-05 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85168 | 0.85168 | 0.85168 | 0.0 | 79.75 Neigh | 0.13925 | 0.13925 | 0.13925 | 0.0 | 13.04 Comm | 0.024912 | 0.024912 | 0.024912 | 0.0 | 2.33 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 0.03 Other | | 0.05168 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 13771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13771 -524.2294 -524.2294 176.39791 -286.3141 -28.087044 843.59488 -524.2294 0 13800 -524.23464 -524.23464 -8.9724629 4.7664025 -73.632932 41.949141 -524.23464 0 13900 -524.23524 -524.23524 -1.7171674 -1.581169 -4.2826021 0.71226896 -524.23524 0 14000 -524.23525 -524.23525 -0.30630729 -0.82403579 -0.5525361 0.45765003 -524.23525 0 14100 -524.23525 -524.23525 0.0047567105 0.002887692 -0.00011350834 0.011495948 -524.23525 0 14193 -524.23525 -524.23525 -6.6799026e-05 -4.0112671e-05 -4.1820533e-05 -0.00011846387 -524.23525 0 Loop time of 0.848794 on 1 procs for 422 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 = -524.22940302 -524.235247914 -524.235247914 Force two-norm initial, final = 0.79215 1.05168e-07 Force max component initial, final = 0.670687 9.41738e-08 Final line search alpha, max atom move = 1 9.41738e-08 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70334 | 0.70334 | 0.70334 | 0.0 | 82.86 Neigh | 0.035176 | 0.035176 | 0.035176 | 0.0 | 4.14 Comm | 0.019569 | 0.019569 | 0.019569 | 0.0 | 2.31 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.01 Modify | 0.00041842 | 0.00041842 | 0.00041842 | 0.0 | 0.05 Other | | 0.09021 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14193 -524.09879 -524.09879 236.45326 -275.59053 80.766514 904.1838 -524.09879 0 14200 -524.10284 -524.10284 -237.45397 -400.25948 -585.98277 273.88035 -524.10284 0 14300 -524.10487 -524.10487 7.6329147 8.353597 10.069582 4.4755652 -524.10487 0 14400 -524.10488 -524.10488 -3.0652384 -2.7199512 -3.4102711 -3.0654931 -524.10488 0 14500 -524.10488 -524.10488 -2.1709997 -2.2518135 -2.6821569 -1.5790286 -524.10488 0 14600 -524.10488 -524.10488 0.44522445 -3.9707347 1.8303816 3.4760265 -524.10488 0 14700 -524.10488 -524.10488 0.00050008133 0.013915449 0.013550393 -0.025965598 -524.10488 0 14800 -524.10488 -524.10488 0.00013194325 -5.254087e-05 -0.0016512864 0.002099657 -524.10488 0 14900 -524.10488 -524.10488 1.6112954e-05 1.63297e-05 1.5924559e-05 1.6084603e-05 -524.10488 0 15000 -524.10488 -524.10488 -3.5511939e-08 -6.2786e-08 8.0808622e-09 -5.1830681e-08 -524.10488 0 15091 -524.10488 -524.10488 -4.3970718e-11 -1.9761533e-09 6.0409593e-10 1.2401452e-09 -524.10488 0 Loop time of 2.23472 on 1 procs for 898 steps with 116 atoms 44.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.098793747 -524.10487829 -524.10487829 Force two-norm initial, final = 0.832919 3.86156e-12 Force max component initial, final = 0.719119 1.57264e-12 Final line search alpha, max atom move = 1 1.57264e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8973 | 1.8973 | 1.8973 | 0.0 | 84.90 Neigh | 0.081714 | 0.081714 | 0.081714 | 0.0 | 3.66 Comm | 0.052786 | 0.052786 | 0.052786 | 0.0 | 2.36 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.0009234 | 0.0009234 | 0.0009234 | 0.0 | 0.04 Other | | 0.2018 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 67 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15091 -523.97668 -523.97668 281.57642 -225.96265 171.19578 899.49613 -523.97668 0 15100 -523.98094 -523.98094 -409.73156 -1.665948 -690.9842 -536.54455 -523.98094 0 15200 -523.98257 -523.98257 21.512642 29.745543 8.0275649 26.764817 -523.98257 0 15300 -523.98259 -523.98259 -2.191847 -7.9208061 3.9635737 -2.6183086 -523.98259 0 15400 -523.98259 -523.98259 2.4914388 3.8394958 2.1049008 1.5299197 -523.98259 0 15500 -523.98259 -523.98259 -0.0082284989 -0.045704029 0.038752923 -0.017734391 -523.98259 0 15600 -523.98259 -523.98259 -0.0058223715 -0.016082603 0.0097051762 -0.011089688 -523.98259 0 15664 -523.98259 -523.98259 -0.02866747 -0.11701302 0.04904256 -0.018031953 -523.98259 0 Loop time of 1.48021 on 1 procs for 573 steps with 116 atoms 43.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.976683987 -523.98259263 -523.98259263 Force two-norm initial, final = 0.822827 0.000105377 Force max component initial, final = 0.715696 9.31627e-05 Final line search alpha, max atom move = 1 9.31627e-05 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2143 | 1.2143 | 1.2143 | 0.0 | 82.04 Neigh | 0.12622 | 0.12622 | 0.12622 | 0.0 | 8.53 Comm | 0.029231 | 0.029231 | 0.029231 | 0.0 | 1.97 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.01 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.04 Other | | 0.1097 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 94 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15664 -523.86862 -523.86862 322.70326 -126.87748 238.66484 856.32243 -523.86862 0 15700 -523.87356 -523.87356 20.246122 41.419448 114.09459 -94.775669 -523.87356 0 15800 -523.874 -523.874 -4.9337565 -14.716668 1.3423428 -1.4269447 -523.874 0 15900 -523.87401 -523.87401 -0.60538728 -3.8082652 -2.0312686 4.023372 -523.87401 0 16000 -523.87401 -523.87401 -1.1846234 -0.94588663 -1.9291832 -0.67880021 -523.87401 0 16100 -523.87401 -523.87401 0.025075817 0.011266268 0.032397006 0.031564176 -523.87401 0 16170 -523.87401 -523.87401 0.0056618254 0.0036127283 0.0068959474 0.0064768005 -523.87401 0 Loop time of 1.45679 on 1 procs for 506 steps with 116 atoms 41.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.868623957 -523.874009097 -523.874009097 Force two-norm initial, final = 0.779546 8.14657e-06 Force max component initial, final = 0.681674 5.49157e-06 Final line search alpha, max atom move = 1 5.49157e-06 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1804 | 1.1804 | 1.1804 | 0.0 | 81.03 Neigh | 0.083833 | 0.083833 | 0.083833 | 0.0 | 5.75 Comm | 0.075686 | 0.075686 | 0.075686 | 0.0 | 5.20 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 0.04 Other | | 0.1162 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 100 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16170 -523.77901 -523.77901 348.80163 21.785839 243.26505 781.354 -523.77901 0 16200 -523.783 -523.783 -103.68927 -114.07926 -92.210315 -104.77825 -523.783 0 16300 -523.78352 -523.78352 -4.4955864 5.6556529 -15.503208 -3.6392039 -523.78352 0 16400 -523.78358 -523.78358 2.0227984 -3.8319507 -6.144819 16.045165 -523.78358 0 16500 -523.78358 -523.78358 0.19363503 0.10423212 0.32969934 0.14697362 -523.78358 0 16600 -523.78358 -523.78358 -0.01135653 -0.0085210512 -0.014909469 -0.01063907 -523.78358 0 16631 -523.78358 -523.78358 0.0013671982 0.038459828 0.0043266992 -0.038684932 -523.78358 0 Loop time of 1.12475 on 1 procs for 461 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.779010725 -523.783579376 -523.783579376 Force two-norm initial, final = 0.707565 4.43659e-05 Force max component initial, final = 0.622326 3.08137e-05 Final line search alpha, max atom move = 1 3.08137e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9043 | 0.9043 | 0.9043 | 0.0 | 80.40 Neigh | 0.10236 | 0.10236 | 0.10236 | 0.0 | 9.10 Comm | 0.017537 | 0.017537 | 0.017537 | 0.0 | 1.56 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.04 Other | | 0.09996 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 90 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16631 -523.71081 -523.71081 341.78907 204.75368 144.69375 675.91979 -523.71081 0 16700 -523.71423 -523.71423 -10.058226 -49.282 2.2273814 16.879942 -523.71423 0 16800 -523.71431 -523.71431 -2.2671541 -4.0655223 -3.4450528 0.7091127 -523.71431 0 16900 -523.71431 -523.71431 -0.18847403 -0.37904831 -0.13595677 -0.050417006 -523.71431 0 16929 -523.71431 -523.71431 -0.0043111468 -0.065572894 -0.02037705 0.073016504 -523.71431 0 Loop time of 0.783638 on 1 procs for 298 steps with 116 atoms 47.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.710811807 -523.714311398 -523.714311398 Force two-norm initial, final = 0.618531 0.000107429 Force max component initial, final = 0.538647 5.81922e-05 Final line search alpha, max atom move = 1 5.81922e-05 Iterations, force evaluations = 298 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60134 | 0.60134 | 0.60134 | 0.0 | 76.74 Neigh | 0.079513 | 0.079513 | 0.079513 | 0.0 | 10.15 Comm | 0.044016 | 0.044016 | 0.044016 | 0.0 | 5.62 Output | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.01 Modify | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.04 Other | | 0.05842 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 100 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16929 -523.66504 -523.66504 297.13665 336.50023 9.2624436 545.64729 -523.66504 0 17000 -523.66726 -523.66726 58.559037 43.514344 89.007931 43.154836 -523.66726 0 17100 -523.66738 -523.66738 -2.037282 -4.4614216 -2.2996256 0.64920121 -523.66738 0 17200 -523.66738 -523.66738 6.0093567 6.1927607 2.0841613 9.7511482 -523.66738 0 17300 -523.66738 -523.66738 4.8213442 5.0251988 5.1443015 4.2945323 -523.66738 0 17400 -523.66738 -523.66738 0.0090294948 -0.14686254 0.042305688 0.13164533 -523.66738 0 17500 -523.66738 -523.66738 -0.095105091 -0.092906956 -0.1276289 -0.064779414 -523.66738 0 17600 -523.66738 -523.66738 -0.03865384 -0.096428866 -0.019730221 0.0001975657 -523.66738 0 17700 -523.66738 -523.66738 -1.2896037e-05 -1.0906408e-05 -2.2576223e-05 -5.2054809e-06 -523.66738 0 17789 -523.66738 -523.66738 1.7413287e-08 1.9108486e-07 -1.7941173e-07 4.0566725e-08 -523.66738 0 Loop time of 2.09603 on 1 procs for 860 steps with 116 atoms 46.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.665036123 -523.667382662 -523.667382662 Force two-norm initial, final = 0.540646 5.0376e-10 Force max component initial, final = 0.435061 1.52411e-10 Final line search alpha, max atom move = 1 1.52411e-10 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7184 | 1.7184 | 1.7184 | 0.0 | 81.98 Neigh | 0.123 | 0.123 | 0.123 | 0.0 | 5.87 Comm | 0.039717 | 0.039717 | 0.039717 | 0.0 | 1.89 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00097108 | 0.00097108 | 0.00097108 | 0.0 | 0.05 Other | | 0.2138 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 94 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17789 -523.63908 -523.63908 166.85011 168.92688 -23.997854 355.62129 -523.63908 0 17800 -523.63966 -523.63966 0.35005656 -5.6312384 -16.979533 23.660941 -523.63966 0 17900 -523.64009 -523.64009 -0.79815404 -1.2819108 -0.6376045 -0.47494681 -523.64009 0 18000 -523.64009 -523.64009 -0.21839949 0.57409497 -0.14208842 -1.087205 -523.64009 0 18100 -523.64009 -523.64009 0.031173719 -0.0069927258 -0.083659805 0.18417369 -523.64009 0 18200 -523.64009 -523.64009 -0.014954302 -0.041019584 -0.036227804 0.03238448 -523.64009 0 18295 -523.64009 -523.64009 5.6362038e-05 -2.8828944e-05 1.0502853e-05 0.00018741221 -523.64009 0 Loop time of 1.1112 on 1 procs for 506 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 = -523.639075164 -523.640091325 -523.640091325 Force two-norm initial, final = 0.333113 4.02319e-07 Force max component initial, final = 0.28368 1.495e-07 Final line search alpha, max atom move = 1 1.495e-07 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9137 | 0.9137 | 0.9137 | 0.0 | 82.23 Neigh | 0.037856 | 0.037856 | 0.037856 | 0.0 | 3.41 Comm | 0.06429 | 0.06429 | 0.06429 | 0.0 | 5.79 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 0.04 Other | | 0.09477 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18295 -523.62613 -523.62613 46.821433 -4.5232231 -25.621349 170.60887 -523.62613 0 18300 -523.62623 -523.62623 -53.181157 -43.980018 -45.275345 -70.288109 -523.62623 0 18400 -523.62637 -523.62637 5.1955929 7.852593 -4.2503294 11.984515 -523.62637 0 18500 -523.62637 -523.62637 -2.4159754 -2.4291938 -3.0382174 -1.7805149 -523.62637 0 18600 -523.62637 -523.62637 -0.87645224 -0.91700645 -1.8462788 0.13392854 -523.62637 0 18700 -523.62637 -523.62637 0.005389308 0.023579883 0.012086349 -0.019498308 -523.62637 0 18800 -523.62637 -523.62637 4.917789e-05 5.0882957e-05 3.1497613e-05 6.5153099e-05 -523.62637 0 18900 -523.62637 -523.62637 4.8301391e-07 -1.4291307e-06 1.1084253e-06 1.7697472e-06 -523.62637 0 18970 -523.62637 -523.62637 9.4249282e-08 1.5808567e-07 1.0415309e-07 2.0509083e-08 -523.62637 0 Loop time of 1.5349 on 1 procs for 675 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 = -523.626132456 -523.626367661 -523.626367661 Force two-norm initial, final = 0.146337 1.52632e-10 Force max component initial, final = 0.136137 1.26162e-10 Final line search alpha, max atom move = 1 1.26162e-10 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2936 | 1.2936 | 1.2936 | 0.0 | 84.28 Neigh | 0.049696 | 0.049696 | 0.049696 | 0.0 | 3.24 Comm | 0.078767 | 0.078767 | 0.078767 | 0.0 | 5.13 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00073266 | 0.00073266 | 0.00073266 | 0.0 | 0.05 Other | | 0.112 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18970 -523.62457 -523.62457 6.6951183 25.128719 -29.232608 24.189245 -523.62457 0 19000 -523.62457 -523.62457 1.294781 2.0087545 0.59053247 1.2850561 -523.62457 0 19100 -523.62457 -523.62457 1.6338408 -0.00088614332 2.320449 2.5819595 -523.62457 0 19200 -523.62457 -523.62457 0.63148767 0.30427372 0.64200551 0.94818377 -523.62457 0 19300 -523.62457 -523.62457 0.47682562 0.38720429 0.50269505 0.54057753 -523.62457 0 19398 -523.62457 -523.62457 -0.0010992485 -0.0023975207 -0.005827295 0.0049270702 -523.62457 0 Loop time of 0.977617 on 1 procs for 428 steps with 116 atoms 46.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.624567168 -523.624571913 -523.624571913 Force two-norm initial, final = 0.0368967 1.86491e-05 Force max component initial, final = 0.0233293 4.65067e-06 Final line search alpha, max atom move = 1 4.65067e-06 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83429 | 0.83429 | 0.83429 | 0.0 | 85.34 Neigh | 0.00078678 | 0.00078678 | 0.00078678 | 0.0 | 0.08 Comm | 0.017357 | 0.017357 | 0.017357 | 0.0 | 1.78 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00045156 | 0.00045156 | 0.00045156 | 0.0 | 0.05 Other | | 0.1246 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 19398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19398 -523.63442 -523.63442 -45.994205 52.253876 -33.091639 -157.14485 -523.63442 0 19400 -523.63443 -523.63443 -19.875887 -33.853542 -26.802581 1.028462 -523.63443 0 19500 -523.63457 -523.63457 12.965428 15.317675 -6.3083615 29.886969 -523.63457 0 19600 -523.63458 -523.63458 0.91308566 0.22714204 2.9950091 -0.48289411 -523.63458 0 19700 -523.63459 -523.63459 0.41670837 1.4780749 0.94984016 -1.1777899 -523.63459 0 19800 -523.63459 -523.63459 -0.049172303 -0.048461963 -0.055022412 -0.044032533 -523.63459 0 19861 -523.63459 -523.63459 -0.0045443938 -0.0046131983 -0.0057755509 -0.0032444321 -523.63459 0 Loop time of 1.26735 on 1 procs for 463 steps with 116 atoms 45.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.634424356 -523.634585161 -523.634585161 Force two-norm initial, final = 0.139887 6.63393e-06 Force max component initial, final = 0.125413 4.60882e-06 Final line search alpha, max atom move = 1 4.60882e-06 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97482 | 0.97482 | 0.97482 | 0.0 | 76.92 Neigh | 0.12461 | 0.12461 | 0.12461 | 0.0 | 9.83 Comm | 0.053453 | 0.053453 | 0.053453 | 0.0 | 4.22 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.04 Other | | 0.1139 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 102 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 : 19861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19861 -523.65624 -523.65624 -147.53269 -17.061655 -35.639397 -389.897 -523.65624 0 19900 -523.65698 -523.65698 -3.0797964 -1.7027584 1.8965904 -9.4332212 -523.65698 0 20000 -523.65713 -523.65713 -1.9913894 1.362447 -3.9748883 -3.361727 -523.65713 0 20100 -523.65713 -523.65713 0.54844708 0.96712332 0.74682404 -0.068606136 -523.65713 0 20200 -523.65713 -523.65713 -0.0098184603 0.052855808 0.11570737 -0.19801855 -523.65713 0 20300 -523.65713 -523.65713 0.069056866 0.11822171 0.037809868 0.051139018 -523.65713 0 20400 -523.65713 -523.65713 0.078490683 0.061988497 0.088176448 0.085307105 -523.65713 0 20436 -523.65713 -523.65713 0.0057144643 -0.015033066 0.040133897 -0.0079574387 -523.65713 0 Loop time of 1.43108 on 1 procs for 575 steps with 116 atoms 46.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.656237192 -523.65712812 -523.65712812 Force two-norm initial, final = 0.325404 3.7034e-05 Force max component initial, final = 0.31113 3.20169e-05 Final line search alpha, max atom move = 1 3.20169e-05 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2283 | 1.2283 | 1.2283 | 0.0 | 85.83 Neigh | 0.07601 | 0.07601 | 0.07601 | 0.0 | 5.31 Comm | 0.056858 | 0.056858 | 0.056858 | 0.0 | 3.97 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.04 Other | | 0.06914 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 83 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 : 20436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20436 -523.69515 -523.69515 -341.81308 -291.46162 -40.950158 -693.02747 -523.69515 0 20500 -523.69749 -523.69749 -9.0670558 36.006123 -59.090984 -4.1163057 -523.69749 0 20600 -523.69773 -523.69773 -1.8938211 -2.0944705 -2.4413762 -1.1456165 -523.69773 0 20700 -523.69774 -523.69774 0.36241512 0.3090601 0.28622842 0.49195684 -523.69774 0 20800 -523.69774 -523.69774 0.00085830261 0.011219116 0.011898363 -0.020542571 -523.69774 0 20900 -523.69774 -523.69774 8.0074881e-06 -1.7383908e-05 -2.5846204e-05 6.7252576e-05 -523.69774 0 20945 -523.69774 -523.69774 -1.3925389e-07 4.9658834e-07 1.9711583e-07 -1.1114659e-06 -523.69774 0 Loop time of 1.18494 on 1 procs for 509 steps with 116 atoms 53.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.695153078 -523.697736118 -523.697736118 Force two-norm initial, final = 0.622021 2.681e-09 Force max component initial, final = 0.552867 8.86639e-10 Final line search alpha, max atom move = 1 8.86639e-10 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98025 | 0.98025 | 0.98025 | 0.0 | 82.73 Neigh | 0.10022 | 0.10022 | 0.10022 | 0.0 | 8.46 Comm | 0.01973 | 0.01973 | 0.01973 | 0.0 | 1.67 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.01 Modify | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.05 Other | | 0.08403 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 86 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 : 20945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20945 -523.75722 -523.75722 -433.42102 -268.48425 -125.80936 -905.96944 -523.75722 0 21000 -523.76089 -523.76089 -171.91997 -123.72806 -279.78481 -112.24706 -523.76089 0 21100 -523.76128 -523.76128 5.8942846 39.164053 -12.095292 -9.3859071 -523.76128 0 21200 -523.7613 -523.7613 -2.6741727 -7.1807266 2.8884293 -3.730221 -523.7613 0 21300 -523.7613 -523.7613 0.55451108 0.76346825 0.37685879 0.52320621 -523.7613 0 21400 -523.7613 -523.7613 -0.14071301 -0.37595679 0.049515929 -0.095698175 -523.7613 0 21500 -523.7613 -523.7613 0.13284243 0.16186577 0.10314716 0.13351436 -523.7613 0 21521 -523.7613 -523.7613 -0.011007161 -0.00093487699 -0.01943757 -0.012649037 -523.7613 0 Loop time of 1.72594 on 1 procs for 576 steps with 116 atoms 45.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.757222642 -523.761301847 -523.761301847 Force two-norm initial, final = 0.790881 2.61968e-05 Force max component initial, final = 0.722391 1.54904e-05 Final line search alpha, max atom move = 1 1.54904e-05 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3137 | 1.3137 | 1.3137 | 0.0 | 76.12 Neigh | 0.1699 | 0.1699 | 0.1699 | 0.0 | 9.84 Comm | 0.095767 | 0.095767 | 0.095767 | 0.0 | 5.55 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.01 Modify | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.04 Other | | 0.1457 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 148 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 : 21521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21521 -523.84234 -523.84234 -483.73888 -108.89792 -260.15614 -1082.1626 -523.84234 0 21600 -523.84765 -523.84765 -44.550048 79.966389 -51.110681 -162.50585 -523.84765 0 21700 -523.84775 -523.84775 1.6030974 -0.99527283 2.5715189 3.2330462 -523.84775 0 21800 -523.84775 -523.84775 -1.3240743 -0.38955419 -4.6439959 1.0613273 -523.84775 0 21900 -523.84775 -523.84775 -0.039647319 -0.039545212 -0.04252532 -0.036871425 -523.84775 0 21954 -523.84775 -523.84775 0.00051210068 0.00059303218 0.00062560075 0.00031766911 -523.84775 0 Loop time of 1.23633 on 1 procs for 433 steps with 116 atoms 45.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.842341967 -523.847750405 -523.847750405 Force two-norm initial, final = 0.930686 9.49678e-07 Force max component initial, final = 0.862394 4.98316e-07 Final line search alpha, max atom move = 1 4.98316e-07 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99497 | 0.99497 | 0.99497 | 0.0 | 80.48 Neigh | 0.087913 | 0.087913 | 0.087913 | 0.0 | 7.11 Comm | 0.026143 | 0.026143 | 0.026143 | 0.0 | 2.11 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.04 Other | | 0.1267 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19559 ave 19559 max 19559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19559 Ave neighs/atom = 168.612 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 : 21954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21954 -523.94807 -523.94807 -500.58714 35.575734 -307.25498 -1230.0822 -523.94807 0 22000 -523.95416 -523.95416 -118.16684 -135.22176 -134.03002 -85.248735 -523.95416 0 22100 -523.95457 -523.95457 1.8997463 2.1664107 1.2683748 2.2644533 -523.95457 0 22200 -523.95457 -523.95457 -1.4117259 -1.7647014 -2.7541909 0.28371462 -523.95457 0 22300 -523.95457 -523.95457 0.1976333 0.60923893 -1.3011271 1.2847881 -523.95457 0 22400 -523.95457 -523.95457 0.05805731 -0.051046032 -0.017343289 0.24256125 -523.95457 0 22437 -523.95457 -523.95457 -0.058996905 -0.048792967 -0.07481956 -0.053378188 -523.95457 0 Loop time of 1.57468 on 1 procs for 483 steps with 116 atoms 37.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.948074057 -523.954572048 -523.954572048 Force two-norm initial, final = 1.05667 0.000117918 Force max component initial, final = 0.979698 5.95659e-05 Final line search alpha, max atom move = 1 5.95659e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1607 | 1.1607 | 1.1607 | 0.0 | 73.71 Neigh | 0.18727 | 0.18727 | 0.18727 | 0.0 | 11.89 Comm | 0.089337 | 0.089337 | 0.089337 | 0.0 | 5.67 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.03 Other | | 0.1368 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 95 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 : 22437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22437 -524.07022 -524.07022 -495.1332 132.80507 -268.24613 -1349.9585 -524.07022 0 22500 -524.07729 -524.07729 -21.763224 -49.337246 19.776663 -35.729088 -524.07729 0 22600 -524.07753 -524.07753 0.0078062298 0.045525282 -0.32243183 0.30032524 -524.07753 0 22700 -524.07754 -524.07754 -0.20071768 -0.29207991 -0.72812218 0.41804907 -524.07754 0 22800 -524.07754 -524.07754 -1.3477926 -0.81832096 -1.8250281 -1.4000289 -524.07754 0 22900 -524.07754 -524.07754 -7.3432315e-05 -0.0016640531 0.0031994432 -0.001755687 -524.07754 0 22983 -524.07754 -524.07754 1.8758962e-05 -1.5100689e-06 2.7958964e-05 2.9827991e-05 -524.07754 0 Loop time of 1.40863 on 1 procs for 546 steps with 116 atoms 41.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.070219017 -524.077535785 -524.077535785 Force two-norm initial, final = 1.15275 5.77929e-08 Force max component initial, final = 1.07456 2.37431e-08 Final line search alpha, max atom move = 1 2.37431e-08 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0623 | 1.0623 | 1.0623 | 0.0 | 75.41 Neigh | 0.18925 | 0.18925 | 0.18925 | 0.0 | 13.44 Comm | 0.050855 | 0.050855 | 0.050855 | 0.0 | 3.61 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00053048 | 0.00053048 | 0.00053048 | 0.0 | 0.04 Other | | 0.1056 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22983 -524.20324 -524.20324 -487.66403 176.14914 -187.81263 -1451.3286 -524.20324 0 23000 -524.21011 -524.21011 145.45232 -256.13118 437.30428 255.18386 -524.21011 0 23100 -524.21134 -524.21134 -4.5889799 -19.874321 -15.558718 21.6661 -524.21134 0 23200 -524.21135 -524.21135 -0.27768512 -0.92614365 0.39401297 -0.30092468 -524.21135 0 23300 -524.21135 -524.21135 -0.13317745 -0.00036400868 -0.18002993 -0.21913842 -524.21135 0 23400 -524.21135 -524.21135 -0.023239831 -0.04347118 0.007394217 -0.03364253 -524.21135 0 23424 -524.21135 -524.21135 -0.0078498783 0.021374142 -0.011758239 -0.033165538 -524.21135 0 Loop time of 1.25989 on 1 procs for 441 steps with 116 atoms 41.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.203243942 -524.211348576 -524.211348576 Force two-norm initial, final = 1.22868 3.30594e-05 Force max component initial, final = 1.15465 2.63875e-05 Final line search alpha, max atom move = 1 2.63875e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.005 | 1.005 | 1.005 | 0.0 | 79.77 Neigh | 0.046604 | 0.046604 | 0.046604 | 0.0 | 3.70 Comm | 0.083512 | 0.083512 | 0.083512 | 0.0 | 6.63 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.01 Modify | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.04 Other | | 0.1242 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 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 : 23424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23424 -524.3429 -524.3429 -579.99026 116.02957 -95.130623 -1760.8697 -524.3429 0 23500 -524.35341 -524.35341 -94.713745 -89.270347 -106.71453 -88.156356 -524.35341 0 23600 -524.35379 -524.35379 -2.0235374 -3.7508442 4.8780915 -7.1978593 -524.35379 0 23700 -524.35379 -524.35379 -2.7352098 0.97579808 -2.2278778 -6.9535498 -524.35379 0 23800 -524.35379 -524.35379 -0.42186906 -0.18738388 -0.4447452 -0.6334781 -524.35379 0 23900 -524.35379 -524.35379 -0.040401612 -0.022659124 -0.046630328 -0.051915383 -524.35379 0 23971 -524.35379 -524.35379 -0.013074458 -0.011203517 -0.014148585 -0.013871272 -524.35379 0 Loop time of 1.97306 on 1 procs for 547 steps with 116 atoms 32.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.342898066 -524.353794573 -524.353794573 Force two-norm initial, final = 1.46023 1.91592e-05 Force max component initial, final = 1.40021 1.12445e-05 Final line search alpha, max atom move = 1 1.12445e-05 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5025 | 1.5025 | 1.5025 | 0.0 | 76.15 Neigh | 0.11487 | 0.11487 | 0.11487 | 0.0 | 5.82 Comm | 0.10048 | 0.10048 | 0.10048 | 0.0 | 5.09 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.01 Modify | 0.017237 | 0.017237 | 0.017237 | 0.0 | 0.87 Other | | 0.2379 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23971 -524.49242 -524.49242 -746.27791 -115.04701 -89.264986 -2034.5217 -524.49242 0 24000 -524.50326 -524.50326 -380.948 -599.41781 -335.18281 -208.24338 -524.50326 0 24100 -524.50528 -524.50528 24.739552 25.427571 49.168582 -0.3774987 -524.50528 0 24200 -524.5053 -524.5053 -0.56871436 11.227959 -5.171808 -7.7622941 -524.5053 0 24300 -524.50531 -524.50531 -1.7828194 -0.86448944 -5.3916255 0.9076566 -524.50531 0 24400 -524.50531 -524.50531 0.022699075 0.013353985 0.0034443734 0.051298868 -524.50531 0 24423 -524.50531 -524.50531 -0.035420289 -0.0056599833 -0.048239835 -0.052361048 -524.50531 0 Loop time of 1.42706 on 1 procs for 452 steps with 116 atoms 36.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.492417967 -524.505314891 -524.505314891 Force two-norm initial, final = 1.67732 5.87028e-05 Force max component initial, final = 1.61681 4.16156e-05 Final line search alpha, max atom move = 1 4.16156e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0638 | 1.0638 | 1.0638 | 0.0 | 74.55 Neigh | 0.21749 | 0.21749 | 0.21749 | 0.0 | 15.24 Comm | 0.034743 | 0.034743 | 0.034743 | 0.0 | 2.43 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.03 Other | | 0.1105 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 148 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 : 24423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24423 -524.65253 -524.65253 -849.90465 -421.86456 -133.49605 -1994.3533 -524.65253 0 24500 -524.66454 -524.66454 -57.183071 -66.492513 -89.356414 -15.700285 -524.66454 0 24600 -524.6648 -524.6648 -3.5646363 -1.970407 -5.1230472 -3.6004546 -524.6648 0 24700 -524.66481 -524.66481 -1.0076932 0.24775267 -3.3253898 0.054557519 -524.66481 0 24800 -524.66481 -524.66481 -0.95680664 -1.3127077 -0.89349949 -0.6642127 -524.66481 0 24892 -524.66481 -524.66481 0.00076792711 -0.049395929 0.024467485 0.027232226 -524.66481 0 Loop time of 1.16738 on 1 procs for 469 steps with 116 atoms 44.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.652532538 -524.664810135 -524.664810135 Force two-norm initial, final = 1.68274 6.13915e-05 Force max component initial, final = 1.5838 3.91998e-05 Final line search alpha, max atom move = 1 3.91998e-05 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99575 | 0.99575 | 0.99575 | 0.0 | 85.30 Neigh | 0.064402 | 0.064402 | 0.064402 | 0.0 | 5.52 Comm | 0.016455 | 0.016455 | 0.016455 | 0.0 | 1.41 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.04 Other | | 0.09022 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 100 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 : 24892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24892 -524.81162 -524.81162 -711.59023 -426.13244 -6.9238062 -1701.7145 -524.81162 0 24900 -524.81732 -524.81732 32.604518 -376.15547 525.84443 -51.875408 -524.81732 0 25000 -524.82032 -524.82032 15.656566 39.840497 14.297907 -7.168706 -524.82032 0 25100 -524.82034 -524.82034 6.4921492 10.915859 4.2503732 4.3102155 -524.82034 0 25200 -524.82034 -524.82034 3.6006871 2.504085 5.4239399 2.8740363 -524.82034 0 25300 -524.82034 -524.82034 0.27055386 0.025001006 0.31732903 0.46933155 -524.82034 0 25400 -524.82034 -524.82034 0.00033176082 0.00056044816 0.00031932081 0.0001155135 -524.82034 0 25480 -524.82034 -524.82034 4.3370414e-06 2.1029752e-05 1.327864e-05 -2.1297267e-05 -524.82034 0 Loop time of 1.56679 on 1 procs for 588 steps with 116 atoms 40.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.811621588 -524.82034266 -524.82034266 Force two-norm initial, final = 1.44893 5.02938e-08 Force max component initial, final = 1.35049 1.69026e-08 Final line search alpha, max atom move = 1 1.69026e-08 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2807 | 1.2807 | 1.2807 | 0.0 | 81.74 Neigh | 0.055623 | 0.055623 | 0.055623 | 0.0 | 3.55 Comm | 0.071559 | 0.071559 | 0.071559 | 0.0 | 4.57 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.04 Other | | 0.1582 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19559 ave 19559 max 19559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19559 Ave neighs/atom = 168.612 Neighbor list builds = 92 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25480 -524.94975 -524.94975 -508.61957 -385.63272 176.07031 -1316.2963 -524.94975 0 25500 -524.95428 -524.95428 -59.897985 -58.932273 -109.67596 -11.085725 -524.95428 0 25600 -524.95492 -524.95492 17.230921 33.811546 1.9765556 15.904661 -524.95492 0 25700 -524.95492 -524.95492 -1.6105578 -5.4106312 5.7125251 -5.1335673 -524.95492 0 25800 -524.95493 -524.95493 -0.49263372 -0.51476141 -0.82427939 -0.13886038 -524.95493 0 25900 -524.95493 -524.95493 -0.014353828 -0.014355075 -0.019199228 -0.0095071816 -524.95493 0 26000 -524.95493 -524.95493 -6.6378151e-06 -3.5005386e-05 -5.1962044e-06 2.0288145e-05 -524.95493 0 26100 -524.95493 -524.95493 -5.759694e-09 -2.3393773e-07 -2.4508354e-08 2.41167e-07 -524.95493 0 26155 -524.95493 -524.95493 -4.5018358e-09 -9.6409429e-09 -7.2247392e-10 -3.1420904e-09 -524.95493 0 Loop time of 1.83134 on 1 procs for 675 steps with 116 atoms 41.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.949747867 -524.954925557 -524.954925557 Force two-norm initial, final = 1.14325 1.13232e-11 Force max component initial, final = 1.0441 7.6451e-12 Final line search alpha, max atom move = 1 7.6451e-12 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6223 | 1.6223 | 1.6223 | 0.0 | 88.58 Neigh | 0.080702 | 0.080702 | 0.080702 | 0.0 | 4.41 Comm | 0.023293 | 0.023293 | 0.023293 | 0.0 | 1.27 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.04 Other | | 0.1042 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 98 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26155 -525.05301 -525.05301 -328.96857 -409.02145 334.5043 -912.38857 -525.05301 0 26200 -525.0554 -525.0554 113.67237 27.880376 163.13481 150.00191 -525.0554 0 26300 -525.05552 -525.05552 1.4663649 1.6724743 0.68080046 2.0458199 -525.05552 0 26400 -525.05552 -525.05552 -0.48572765 -0.86308732 -1.2217273 0.62763173 -525.05552 0 26500 -525.05552 -525.05552 -0.034591251 -0.12887409 -0.098090072 0.12319041 -525.05552 0 26600 -525.05552 -525.05552 0.00069876458 0.0002006544 0.0012004915 0.00069514784 -525.05552 0 26663 -525.05552 -525.05552 -1.6851279e-05 -4.5489392e-05 0.00016211921 -0.00016718365 -525.05552 0 Loop time of 1.20528 on 1 procs for 508 steps with 116 atoms 45.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.053008073 -525.055523924 -525.055523924 Force two-norm initial, final = 0.866887 2.07431e-07 Force max component initial, final = 0.723483 1.32582e-07 Final line search alpha, max atom move = 1 1.32582e-07 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0302 | 1.0302 | 1.0302 | 0.0 | 85.48 Neigh | 0.036408 | 0.036408 | 0.036408 | 0.0 | 3.02 Comm | 0.038365 | 0.038365 | 0.038365 | 0.0 | 3.18 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.04 Other | | 0.09966 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26663 -525.11454 -525.11454 -180.81997 -473.80891 451.43205 -520.08304 -525.11454 0 26700 -525.11535 -525.11535 11.537128 -5.2179332 36.944015 2.8853004 -525.11535 0 26800 -525.11542 -525.11542 -6.6358762 -7.2070159 -4.8084476 -7.8921649 -525.11542 0 26900 -525.11542 -525.11542 0.089985404 0.212711 0.11904865 -0.061803435 -525.11542 0 27000 -525.11542 -525.11542 -0.020974378 0.0093543914 -0.0043480769 -0.067929448 -525.11542 0 27039 -525.11542 -525.11542 0.0081754418 0.0048079245 0.0019624706 0.01775593 -525.11542 0 Loop time of 1.11895 on 1 procs for 376 steps with 116 atoms 38.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.1145429 -525.115421645 -525.115421645 Force two-norm initial, final = 0.67587 1.92555e-05 Force max component initial, final = 0.412322 1.40778e-05 Final line search alpha, max atom move = 1 1.40778e-05 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92566 | 0.92566 | 0.92566 | 0.0 | 82.73 Neigh | 0.07102 | 0.07102 | 0.07102 | 0.0 | 6.35 Comm | 0.037786 | 0.037786 | 0.037786 | 0.0 | 3.38 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.03 Other | | 0.08402 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 Neighbor list builds = 57 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27039 -525.13399 -525.13399 -55.281073 -532.81484 526.184 -159.21238 -525.13399 0 27100 -525.13417 -525.13417 0.25886848 1.8125019 -0.45795405 -0.57794245 -525.13417 0 27200 -525.13417 -525.13417 -0.025836113 0.024687277 -0.040895761 -0.061299854 -525.13417 0 27250 -525.13417 -525.13417 -0.023054438 -0.031072447 -0.027739856 -0.01035101 -525.13417 0 Loop time of 0.600145 on 1 procs for 211 steps with 116 atoms 40.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.133991958 -525.134173219 -525.134173219 Force two-norm initial, final = 0.608266 3.71424e-05 Force max component initial, final = 0.422374 2.4637e-05 Final line search alpha, max atom move = 1 2.4637e-05 Iterations, force evaluations = 211 422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47539 | 0.47539 | 0.47539 | 0.0 | 79.21 Neigh | 0.022945 | 0.022945 | 0.022945 | 0.0 | 3.82 Comm | 0.027114 | 0.027114 | 0.027114 | 0.0 | 4.52 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.01 Modify | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.04 Other | | 0.07444 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27250 -525.12801 -525.12801 18.856961 5.0012693 -1.2573644 52.826979 -525.12801 0 27300 -525.12801 -525.12801 0.34895009 0.43047291 0.35191968 0.26445769 -525.12801 0 27372 -525.12802 -525.12802 0.067323111 0.15128233 0.023323115 0.027363884 -525.12802 0 Loop time of 0.385335 on 1 procs for 122 steps with 116 atoms 35.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.128006818 -525.12801506 -525.12801506 Force two-norm initial, final = 0.0442145 0.000126284 Force max component initial, final = 0.0418758 0.000119922 Final line search alpha, max atom move = 1 0.000119922 Iterations, force evaluations = 122 244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33775 | 0.33775 | 0.33775 | 0.0 | 87.65 Neigh | 0.015627 | 0.015627 | 0.015627 | 0.0 | 4.06 Comm | 0.0039198 | 0.0039198 | 0.0039198 | 0.0 | 1.02 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.01 Modify | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.04 Other | | 0.02786 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27372 -525.10924 -525.10924 58.908689 -540.57537 555.17761 162.12383 -525.10924 0 27400 -525.10942 -525.10942 -30.40703 -13.883317 -60.807003 -16.530772 -525.10942 0 27500 -525.10943 -525.10943 -0.004724421 0.051478944 -0.070120254 0.0044680476 -525.10943 0 27600 -525.10943 -525.10943 0.0066831733 0.015877146 -0.0031585713 0.0073309457 -525.10943 0 27631 -525.10943 -525.10943 -5.1385905e-05 -0.00047525784 -0.00036676137 0.00068786149 -525.10943 0 Loop time of 0.604934 on 1 procs for 259 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 = -525.109239734 -525.109428405 -525.109428405 Force two-norm initial, final = 0.628934 8.45772e-07 Force max component initial, final = 0.440092 5.45262e-07 Final line search alpha, max atom move = 1 5.45262e-07 Iterations, force evaluations = 259 518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51794 | 0.51794 | 0.51794 | 0.0 | 85.62 Neigh | 0.02294 | 0.02294 | 0.02294 | 0.0 | 3.79 Comm | 0.020986 | 0.020986 | 0.020986 | 0.0 | 3.47 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.01 Modify | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.05 Other | | 0.04272 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 27631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27631 -525.06307 -525.06307 170.26733 -462.76121 558.46014 415.10305 -525.06307 0 27700 -525.06364 -525.06364 6.3256643 21.858613 0.55065618 -3.4322766 -525.06364 0 27800 -525.06366 -525.06366 -1.1466683 -3.5392113 1.107632 -1.0084256 -525.06366 0 27900 -525.06366 -525.06366 -0.71212641 -0.84432526 0.49257763 -1.7846316 -525.06366 0 28000 -525.06366 -525.06366 0.044328184 0.27955225 0.030041403 -0.17660911 -525.06366 0 28084 -525.06366 -525.06366 0.0038793301 0.0033889315 0.004589087 0.0036599719 -525.06366 0 Loop time of 1.19078 on 1 procs for 453 steps with 116 atoms 45.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.063068594 -525.063655452 -525.063655452 Force two-norm initial, final = 0.670799 6.60883e-06 Force max component initial, final = 0.442708 3.63747e-06 Final line search alpha, max atom move = 1 3.63747e-06 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96056 | 0.96056 | 0.96056 | 0.0 | 80.67 Neigh | 0.15284 | 0.15284 | 0.15284 | 0.0 | 12.84 Comm | 0.016747 | 0.016747 | 0.016747 | 0.0 | 1.41 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.04 Other | | 0.06002 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 28084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28084 -525.00104 -525.00104 292.88348 -267.78943 536.7717 609.66816 -525.00104 0 28100 -525.00201 -525.00201 50.261451 69.332811 43.965342 37.4862 -525.00201 0 28200 -525.00214 -525.00214 -3.4014943 6.2175254 -15.102668 -1.3193406 -525.00214 0 28300 -525.00214 -525.00214 -1.1609129 0.70702996 0.84077223 -5.030541 -525.00214 0 28400 -525.00214 -525.00214 1.7225687 0.84796693 1.3470242 2.9727149 -525.00214 0 28500 -525.00214 -525.00214 -0.70320915 -0.64457462 -0.40853795 -1.0565149 -525.00214 0 28600 -525.00214 -525.00214 -0.020778577 0.13932015 -0.21175751 0.01010163 -525.00214 0 28666 -525.00214 -525.00214 -0.0013859722 -0.0013215792 -0.00072305988 -0.0021132774 -525.00214 0 Loop time of 1.46014 on 1 procs for 582 steps with 116 atoms 44.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.001035003 -525.002142649 -525.002142649 Force two-norm initial, final = 0.694947 8.12932e-06 Force max component initial, final = 0.483348 2.3065e-06 Final line search alpha, max atom move = 1 2.3065e-06 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1531 | 1.1531 | 1.1531 | 0.0 | 78.97 Neigh | 0.11822 | 0.11822 | 0.11822 | 0.0 | 8.10 Comm | 0.064577 | 0.064577 | 0.064577 | 0.0 | 4.42 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.01 Modify | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.04 Other | | 0.1235 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28666 -524.93619 -524.93619 432.83985 50.639525 497.23146 750.64856 -524.93619 0 28700 -524.93765 -524.93765 10.190447 5.8235089 9.8140015 14.93383 -524.93765 0 28800 -524.93779 -524.93779 5.6182875 3.633939 7.0754522 6.1454714 -524.93779 0 28900 -524.93779 -524.93779 1.121426 1.2935828 1.6485317 0.42216364 -524.93779 0 29000 -524.93779 -524.93779 -0.062485786 0.076117679 0.25883048 -0.52240552 -524.93779 0 29100 -524.93779 -524.93779 0.044259596 0.093090962 0.082193274 -0.042505449 -524.93779 0 29109 -524.93779 -524.93779 -0.0013007108 -0.022668064 -0.022021678 0.04078761 -524.93779 0 Loop time of 1.05256 on 1 procs for 443 steps with 116 atoms 47.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.936186253 -524.937791442 -524.937791442 Force two-norm initial, final = 0.737946 4.65809e-05 Force max component initial, final = 0.595219 3.23439e-05 Final line search alpha, max atom move = 1 3.23439e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8683 | 0.8683 | 0.8683 | 0.0 | 82.49 Neigh | 0.066934 | 0.066934 | 0.066934 | 0.0 | 6.36 Comm | 0.034882 | 0.034882 | 0.034882 | 0.0 | 3.31 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.05 Other | | 0.08187 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29109 -524.88111 -524.88111 540.77592 368.56754 435.21991 818.5403 -524.88111 0 29200 -524.88297 -524.88297 -2.8558264 21.60353 -21.399366 -8.771643 -524.88297 0 29300 -524.88298 -524.88298 -1.886937 -2.0662045 -0.27267414 -3.3219323 -524.88298 0 29400 -524.88298 -524.88298 -0.0084466039 0.0021485315 -0.012493169 -0.014995174 -524.88298 0 29500 -524.88298 -524.88298 1.0800056e-06 -1.54059e-05 -2.9121956e-05 4.7767873e-05 -524.88298 0 29541 -524.88298 -524.88298 1.0194578e-07 8.2775954e-07 8.1555955e-07 -1.3374817e-06 -524.88298 0 Loop time of 1.08459 on 1 procs for 432 steps with 116 atoms 44.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.881112692 -524.882979672 -524.882979672 Force two-norm initial, final = 0.813695 1.48556e-09 Force max component initial, final = 0.649222 1.06094e-09 Final line search alpha, max atom move = 1 1.06094e-09 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.884 | 0.884 | 0.884 | 0.0 | 81.51 Neigh | 0.069192 | 0.069192 | 0.069192 | 0.0 | 6.38 Comm | 0.039896 | 0.039896 | 0.039896 | 0.0 | 3.68 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.0075536 | 0.0075536 | 0.0075536 | 0.0 | 0.70 Other | | 0.08387 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 63 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 : 29541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29541 -524.84197 -524.84197 427.35639 239.18105 319.54337 723.34476 -524.84197 0 29600 -524.84322 -524.84322 13.707893 0.2002797 -4.5816183 45.505019 -524.84322 0 29700 -524.84327 -524.84327 -2.7519311 6.4252683 -9.6895707 -4.9914909 -524.84327 0 29800 -524.84328 -524.84328 -2.122176 2.801132 -13.91781 4.75015 -524.84328 0 29900 -524.84328 -524.84328 -0.57523435 -0.73048281 -0.21311276 -0.78210747 -524.84328 0 30000 -524.84328 -524.84328 0.14795656 0.1423891 0.1454143 0.15606627 -524.84328 0 30052 -524.84328 -524.84328 -0.013315852 -0.028008157 0.011598708 -0.023538105 -524.84328 0 Loop time of 1.31637 on 1 procs for 511 steps with 116 atoms 47.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.841968236 -524.843278732 -524.843278732 Force two-norm initial, final = 0.672484 3.09095e-05 Force max component initial, final = 0.57391 2.22265e-05 Final line search alpha, max atom move = 1 2.22265e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0521 | 1.0521 | 1.0521 | 0.0 | 79.93 Neigh | 0.10765 | 0.10765 | 0.10765 | 0.0 | 8.18 Comm | 0.041879 | 0.041879 | 0.041879 | 0.0 | 3.18 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.011162 | 0.011162 | 0.011162 | 0.0 | 0.85 Other | | 0.1034 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 122 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 : 30052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30052 -524.81275 -524.81275 195.61558 -147.30188 184.46876 549.67985 -524.81275 0 30100 -524.81334 -524.81334 6.1917432 7.5786516 10.045011 0.95156726 -524.81334 0 30200 -524.81337 -524.81337 -2.263607 -2.2351207 -3.4032729 -1.1524275 -524.81337 0 30300 -524.81337 -524.81337 0.090663002 0.26681808 -0.13007895 0.13524987 -524.81337 0 30387 -524.81337 -524.81337 -0.00030234733 0.00038368276 -0.00084721737 -0.0004435074 -524.81337 0 Loop time of 0.80486 on 1 procs for 335 steps with 116 atoms 44.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.812752338 -524.813367375 -524.813367375 Force two-norm initial, final = 0.482954 1.68822e-06 Force max component initial, final = 0.436238 6.72454e-07 Final line search alpha, max atom move = 1 6.72454e-07 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65071 | 0.65071 | 0.65071 | 0.0 | 80.85 Neigh | 0.040632 | 0.040632 | 0.040632 | 0.0 | 5.05 Comm | 0.011264 | 0.011264 | 0.011264 | 0.0 | 1.40 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01 Modify | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.04 Other | | 0.1018 | | | 12.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30387 -524.79089 -524.79089 173.08912 -69.878517 95.848851 493.29703 -524.79089 0 30400 -524.79115 -524.79115 25.593438 8.6076634 20.813727 47.358922 -524.79115 0 30500 -524.79129 -524.79129 4.4090721 -11.108558 27.530109 -3.1943343 -524.79129 0 30600 -524.79129 -524.79129 -0.017692062 -0.049574727 0.052881463 -0.056382924 -524.79129 0 30700 -524.79129 -524.79129 -0.014612901 -0.00054515656 0.030541824 -0.073835372 -524.79129 0 30800 -524.79129 -524.79129 0.10556475 0.13829117 0.11015655 0.068246517 -524.79129 0 30872 -524.79129 -524.79129 -0.027283241 -0.024154641 -0.049847674 -0.0078474069 -524.79129 0 Loop time of 1.03854 on 1 procs for 485 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 = -524.790885167 -524.791294425 -524.791294425 Force two-norm initial, final = 0.406961 4.49849e-05 Force max component initial, final = 0.391545 3.95713e-05 Final line search alpha, max atom move = 1 3.95713e-05 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88223 | 0.88223 | 0.88223 | 0.0 | 84.95 Neigh | 0.028389 | 0.028389 | 0.028389 | 0.0 | 2.73 Comm | 0.032949 | 0.032949 | 0.032949 | 0.0 | 3.17 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.05 Other | | 0.09437 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30872 -524.778 -524.778 179.43311 62.590376 15.409718 460.29923 -524.778 0 30900 -524.77827 -524.77827 1.7556294 -8.3400509 -51.630607 65.237546 -524.77827 0 31000 -524.77831 -524.77831 0.44271089 2.8568619 -1.3519183 -0.17681092 -524.77831 0 31100 -524.77831 -524.77831 0.038260624 0.030129214 0.02627327 0.058379387 -524.77831 0 31183 -524.77831 -524.77831 -0.00011923087 0.00062923769 0.0016229645 -0.0026098947 -524.77831 0 Loop time of 0.803551 on 1 procs for 311 steps with 116 atoms 43.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.778004805 -524.778311858 -524.778311858 Force two-norm initial, final = 0.371193 2.67566e-06 Force max component initial, final = 0.365399 2.07172e-06 Final line search alpha, max atom move = 1 2.07172e-06 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63563 | 0.63563 | 0.63563 | 0.0 | 79.10 Neigh | 0.05111 | 0.05111 | 0.05111 | 0.0 | 6.36 Comm | 0.02278 | 0.02278 | 0.02278 | 0.0 | 2.83 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.04 Other | | 0.09366 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31183 -524.77428 -524.77428 191.59482 189.45005 -59.380355 444.71475 -524.77428 0 31200 -524.77448 -524.77448 -8.6166726 -3.3925158 -3.550048 -18.907454 -524.77448 0 31300 -524.77457 -524.77457 -11.854118 -11.582201 -15.620952 -8.3592008 -524.77457 0 31400 -524.77457 -524.77457 1.4230867 2.1786144 -0.22947109 2.3201167 -524.77457 0 31500 -524.77457 -524.77457 -0.0042431942 0.13036601 0.15071973 -0.29381533 -524.77457 0 31507 -524.77457 -524.77457 -0.046555622 0.021725315 -0.068314982 -0.093077199 -524.77457 0 Loop time of 0.951223 on 1 procs for 324 steps with 116 atoms 39.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.774283394 -524.774566565 -524.774566565 Force two-norm initial, final = 0.38906 0.000122534 Force max component initial, final = 0.353074 7.38948e-05 Final line search alpha, max atom move = 1 7.38948e-05 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81161 | 0.81161 | 0.81161 | 0.0 | 85.32 Neigh | 0.061511 | 0.061511 | 0.061511 | 0.0 | 6.47 Comm | 0.021293 | 0.021293 | 0.021293 | 0.0 | 2.24 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.01 Modify | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.04 Other | | 0.05638 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 31507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31507 -524.78023 -524.78023 87.902711 44.847707 -151.32074 370.18117 -524.78023 0 31600 -524.78048 -524.78048 0.73122394 -1.023143 4.5269565 -1.3101417 -524.78048 0 31700 -524.78048 -524.78048 -0.39637602 -0.13166698 -0.18725427 -0.8702068 -524.78048 0 31800 -524.78048 -524.78048 0.00061850459 0.0038541198 -0.011530723 0.0095321168 -524.78048 0 31833 -524.78048 -524.78048 -0.0044938709 -0.010569386 -0.00029625361 -0.0026159733 -524.78048 0 Loop time of 0.862276 on 1 procs for 326 steps with 116 atoms 41.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.780229939 -524.780484231 -524.780484231 Force two-norm initial, final = 0.326946 8.78379e-06 Force max component initial, final = 0.293941 8.39308e-06 Final line search alpha, max atom move = 1 8.39308e-06 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70174 | 0.70174 | 0.70174 | 0.0 | 81.38 Neigh | 0.045259 | 0.045259 | 0.045259 | 0.0 | 5.25 Comm | 0.021432 | 0.021432 | 0.021432 | 0.0 | 2.49 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.01 Modify | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.05 Other | | 0.0934 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 31833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31833 -524.8011 -524.8011 -125.11869 -321.20998 -262.71687 208.57078 -524.8011 0 31900 -524.8015 -524.8015 1.1077739 1.4459982 0.69131019 1.1860134 -524.8015 0 32000 -524.8015 -524.8015 0.024450235 0.06934795 0.060002646 -0.055999891 -524.8015 0 32100 -524.8015 -524.8015 0.016624764 0.0034933184 -0.03842899 0.084809962 -524.8015 0 32152 -524.8015 -524.8015 0.0051990095 -0.015900949 0.042596201 -0.011098223 -524.8015 0 Loop time of 0.737045 on 1 procs for 319 steps with 116 atoms 46.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.801098179 -524.801499695 -524.801499695 Force two-norm initial, final = 0.386295 3.98399e-05 Force max component initial, final = 0.255074 3.38252e-05 Final line search alpha, max atom move = 1 3.38252e-05 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64497 | 0.64497 | 0.64497 | 0.0 | 87.51 Neigh | 0.033204 | 0.033204 | 0.033204 | 0.0 | 4.51 Comm | 0.010184 | 0.010184 | 0.010184 | 0.0 | 1.38 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Modify | 0.00031447 | 0.00031447 | 0.00031447 | 0.0 | 0.04 Other | | 0.04832 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 32152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32152 -524.83775 -524.83775 -137.81056 -205.10444 -329.55653 121.22929 -524.83775 0 32200 -524.83822 -524.83822 -0.42784904 -1.9399413 0.022734312 0.63365983 -524.83822 0 32300 -524.83822 -524.83822 -0.038993222 -0.096609651 0.095738399 -0.11610841 -524.83822 0 32400 -524.83822 -524.83822 0.069791152 -0.0065112308 0.23757032 -0.021685633 -524.83822 0 32443 -524.83822 -524.83822 0.0029778743 0.002940682 0.010624527 -0.0046315856 -524.83822 0 Loop time of 0.896903 on 1 procs for 291 steps with 116 atoms 35.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.837752069 -524.838223539 -524.838223539 Force two-norm initial, final = 0.346695 1.38471e-05 Force max component initial, final = 0.261682 8.43629e-06 Final line search alpha, max atom move = 1 8.43629e-06 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78337 | 0.78337 | 0.78337 | 0.0 | 87.34 Neigh | 0.0028288 | 0.0028288 | 0.0028288 | 0.0 | 0.32 Comm | 0.027591 | 0.027591 | 0.027591 | 0.0 | 3.08 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00030971 | 0.00030971 | 0.00030971 | 0.0 | 0.03 Other | | 0.08274 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32443 -524.88146 -524.88146 -86.601881 87.451211 -371.67084 24.413981 -524.88146 0 32500 -524.88185 -524.88185 -1.1429051 -3.0375811 0.71116548 -1.1022996 -524.88185 0 32600 -524.88185 -524.88185 -0.27808437 -0.19695116 0.30007248 -0.93737441 -524.88185 0 32700 -524.88185 -524.88185 0.074205601 0.18013539 0.042140173 0.00034124418 -524.88185 0 32769 -524.88185 -524.88185 0.040039971 0.0093401622 0.075676165 0.035103586 -524.88185 0 Loop time of 0.878807 on 1 procs for 326 steps with 116 atoms 43.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.881456061 -524.881847947 -524.881847947 Force two-norm initial, final = 0.323912 6.9055e-05 Force max component initial, final = 0.295095 6.0089e-05 Final line search alpha, max atom move = 1 6.0089e-05 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7157 | 0.7157 | 0.7157 | 0.0 | 81.44 Neigh | 0.0045769 | 0.0045769 | 0.0045769 | 0.0 | 0.52 Comm | 0.031599 | 0.031599 | 0.031599 | 0.0 | 3.60 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.01 Modify | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.05 Other | | 0.1265 | | | 14.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32769 -524.91997 -524.91997 -77.028284 286.29664 -406.70524 -110.67625 -524.91997 0 32800 -524.92027 -524.92027 -3.8705001 -9.0461674 -10.499908 7.9345749 -524.92027 0 32900 -524.92027 -524.92027 -0.15340199 0.13421401 -1.0990438 0.50462387 -524.92027 0 32994 -524.92027 -524.92027 -0.0014680483 -0.0026652415 -0.00025502701 -0.0014838763 -524.92027 0 Loop time of 0.571876 on 1 procs for 225 steps with 116 atoms 46.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.919966118 -524.920271779 -524.920271779 Force two-norm initial, final = 0.414049 8.84858e-06 Force max component initial, final = 0.322891 2.13711e-06 Final line search alpha, max atom move = 1 2.13711e-06 Iterations, force evaluations = 225 450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50103 | 0.50103 | 0.50103 | 0.0 | 87.61 Neigh | 0.0070577 | 0.0070577 | 0.0070577 | 0.0 | 1.23 Comm | 0.029284 | 0.029284 | 0.029284 | 0.0 | 5.12 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.05 Other | | 0.03419 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32994 -524.94154 -524.94154 -58.002361 381.71767 -422.30743 -133.41732 -524.94154 0 33000 -524.94167 -524.94167 -38.431339 -4.7233513 -33.537049 -77.033616 -524.94167 0 33100 -524.9417 -524.9417 -0.072041638 1.3954253 0.34073192 -1.9522822 -524.9417 0 33200 -524.9417 -524.9417 0.20188329 -0.20285117 -0.29194138 1.1004424 -524.9417 0 33300 -524.9417 -524.9417 0.22127999 0.2086056 -0.40701101 0.86224538 -524.9417 0 33400 -524.9417 -524.9417 -0.0026335974 0.015061305 -0.012133184 -0.010828913 -524.9417 0 33500 -524.9417 -524.9417 1.7782899e-05 0.0002420086 0.0011841742 -0.0013728341 -524.9417 0 33600 -524.9417 -524.9417 1.1733596e-05 -2.1414216e-06 -8.4509562e-06 4.5793167e-05 -524.9417 0 33700 -524.9417 -524.9417 4.5438871e-07 4.8304607e-07 5.0705874e-07 3.7306133e-07 -524.9417 0 33752 -524.9417 -524.9417 1.4824756e-08 1.8934987e-08 1.9279691e-08 6.2595904e-09 -524.9417 0 Loop time of 1.98894 on 1 procs for 758 steps with 116 atoms 43.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.941535129 -524.94169602 -524.94169602 Force two-norm initial, final = 0.466755 3.05668e-11 Force max component initial, final = 0.33526 1.5308e-11 Final line search alpha, max atom move = 1 1.5308e-11 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7243 | 1.7243 | 1.7243 | 0.0 | 86.70 Neigh | 0.02637 | 0.02637 | 0.02637 | 0.0 | 1.33 Comm | 0.083929 | 0.083929 | 0.083929 | 0.0 | 4.22 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.01 Modify | 0.00088525 | 0.00088525 | 0.00088525 | 0.0 | 0.04 Other | | 0.1533 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33752 -524.93675 -524.93675 15.9694 417.78929 -405.15638 35.275295 -524.93675 0 33800 -524.93682 -524.93682 -0.11166824 -0.034083502 -0.15283848 -0.14808272 -524.93682 0 33900 -524.93682 -524.93682 -0.073156585 -0.11074576 -0.01547293 -0.093251067 -524.93682 0 33947 -524.93682 -524.93682 0.11755911 0.089132174 0.078220873 0.18532427 -524.93682 0 Loop time of 0.300964 on 1 procs for 195 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 = -524.936749272 -524.936819298 -524.936819298 Force two-norm initial, final = 0.462999 0.000176001 Force max component initial, final = 0.331661 0.000147119 Final line search alpha, max atom move = 1 0.000147119 Iterations, force evaluations = 195 390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26795 | 0.26795 | 0.26795 | 0.0 | 89.03 Neigh | 0.0043638 | 0.0043638 | 0.0043638 | 0.0 | 1.45 Comm | 0.0067272 | 0.0067272 | 0.0067272 | 0.0 | 2.24 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.01 Modify | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.08 Other | | 0.02166 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 33947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33947 -524.90023 -524.90023 69.638818 383.03795 -363.98987 189.86838 -524.90023 0 34000 -524.90054 -524.90054 11.283413 6.5882816 18.229447 9.0325119 -524.90054 0 34100 -524.90054 -524.90054 2.8764867 2.5075319 1.706404 4.4155243 -524.90054 0 34200 -524.90054 -524.90054 0.93162155 1.6789866 0.93507506 0.18080297 -524.90054 0 34300 -524.90054 -524.90054 0.75474824 2.2643332 -0.64123876 0.64115028 -524.90054 0 34400 -524.90054 -524.90054 0.011058148 0.053352931 -0.059739427 0.039560941 -524.90054 0 34500 -524.90054 -524.90054 0.00011469365 0.00022011189 0.0016041832 -0.0014802142 -524.90054 0 34600 -524.90054 -524.90054 -5.9600514e-05 2.1729395e-06 -0.00018209403 1.1195499e-06 -524.90054 0 34700 -524.90054 -524.90054 3.4474917e-08 -6.4284679e-07 1.8632881e-06 -1.1170166e-06 -524.90054 0 34760 -524.90054 -524.90054 -4.4222919e-09 -5.9562503e-09 -5.1136182e-09 -2.1970071e-09 -524.90054 0 Loop time of 1.85712 on 1 procs for 813 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 = -524.900227988 -524.900542404 -524.900542404 Force two-norm initial, final = 0.453076 1.19882e-11 Force max component initial, final = 0.304077 4.72789e-12 Final line search alpha, max atom move = 1 4.72789e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.538 | 1.538 | 1.538 | 0.0 | 82.82 Neigh | 0.033065 | 0.033065 | 0.033065 | 0.0 | 1.78 Comm | 0.053761 | 0.053761 | 0.053761 | 0.0 | 2.89 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Modify | 0.0009892 | 0.0009892 | 0.0009892 | 0.0 | 0.05 Other | | 0.2312 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 34760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34760 -524.83169 -524.83169 87.115064 306.6888 -300.31856 254.97496 -524.83169 0 34800 -524.83255 -524.83255 -24.286936 -26.424889 -18.105162 -28.330756 -524.83255 0 34900 -524.83258 -524.83258 -0.43784448 -0.66171854 -1.5058875 0.8540726 -524.83258 0 35000 -524.83258 -524.83258 -0.037610961 -0.014396874 -0.0048121682 -0.093623839 -524.83258 0 35100 -524.83258 -524.83258 -0.15790933 -0.23998622 0.070602596 -0.30434438 -524.83258 0 35149 -524.83258 -524.83258 -0.015562744 -0.010649883 -0.019002539 -0.017035809 -524.83258 0 Loop time of 1.09907 on 1 procs for 389 steps with 116 atoms 40.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.83169003 -524.832582446 -524.832582446 Force two-norm initial, final = 0.42455 2.30982e-05 Force max component initial, final = 0.24348 1.50896e-05 Final line search alpha, max atom move = 1 1.50896e-05 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90105 | 0.90105 | 0.90105 | 0.0 | 81.98 Neigh | 0.057007 | 0.057007 | 0.057007 | 0.0 | 5.19 Comm | 0.057783 | 0.057783 | 0.057783 | 0.0 | 5.26 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00041151 | 0.00041151 | 0.00041151 | 0.0 | 0.04 Other | | 0.08274 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35149 -524.73496 -524.73496 146.46038 263.11108 -198.70776 374.97781 -524.73496 0 35200 -524.73689 -524.73689 10.898216 -25.936798 50.577229 8.0542149 -524.73689 0 35300 -524.73695 -524.73695 2.1419156 2.5698717 -2.1604693 6.0163443 -524.73695 0 35400 -524.73695 -524.73695 0.6037257 0.97348228 0.56693689 0.27075795 -524.73695 0 35500 -524.73695 -524.73695 0.020400335 0.029417463 0.029487291 0.002296251 -524.73695 0 35505 -524.73695 -524.73695 -0.0013618728 -0.0047358395 -0.0048578482 0.0055080693 -524.73695 0 Loop time of 0.429263 on 1 procs for 356 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.734958329 -524.73695082 -524.73695082 Force two-norm initial, final = 0.457159 1.5231e-05 Force max component initial, final = 0.297722 4.3732e-06 Final line search alpha, max atom move = 1 4.3732e-06 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35336 | 0.35336 | 0.35336 | 0.0 | 82.32 Neigh | 0.027917 | 0.027917 | 0.027917 | 0.0 | 6.50 Comm | 0.012237 | 0.012237 | 0.012237 | 0.0 | 2.85 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.08 Other | | 0.03535 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35505 -524.6177 -524.6177 267.96159 275.98021 -61.665576 589.57012 -524.6177 0 35600 -524.62146 -524.62146 -10.638027 -17.408368 -10.215373 -4.2903405 -524.62146 0 35700 -524.62147 -524.62147 -7.0488375 -8.9826093 -9.2117129 -2.9521902 -524.62147 0 35800 -524.62148 -524.62148 -2.8181185 -3.9689301 -2.6935577 -1.7918676 -524.62148 0 35900 -524.62148 -524.62148 0.06003548 0.48419443 -0.40806596 0.10397797 -524.62148 0 36000 -524.62148 -524.62148 0.0025530738 0.042778022 -0.051116579 0.015997779 -524.62148 0 36100 -524.62148 -524.62148 0.00089073259 0.0011848859 0.0007103381 0.00077697377 -524.62148 0 36183 -524.62148 -524.62148 -2.0467494e-05 -2.3688296e-05 -1.3709843e-05 -2.4004342e-05 -524.62148 0 Loop time of 1.64482 on 1 procs for 678 steps with 116 atoms 43.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.617701359 -524.621479276 -524.621479276 Force two-norm initial, final = 0.600962 2.90147e-08 Force max component initial, final = 0.468184 1.90625e-08 Final line search alpha, max atom move = 1 1.90625e-08 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.38 | 1.38 | 1.38 | 0.0 | 83.90 Neigh | 0.11631 | 0.11631 | 0.11631 | 0.0 | 7.07 Comm | 0.068357 | 0.068357 | 0.068357 | 0.0 | 4.16 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.04 Other | | 0.07926 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36183 -524.49058 -524.49058 370.56448 261.8634 50.240678 799.58938 -524.49058 0 36200 -524.49567 -524.49567 33.232596 290.04492 -156.3108 -34.036324 -524.49567 0 36300 -524.49623 -524.49623 1.6185741 2.4151279 1.0146226 1.4259719 -524.49623 0 36400 -524.49623 -524.49623 -0.012915759 -0.67688484 0.84622439 -0.20808683 -524.49623 0 36500 -524.49623 -524.49623 0.079908902 0.2583973 -0.13132622 0.11265562 -524.49623 0 36600 -524.49623 -524.49623 0.0086884433 0.00015311485 0.020358182 0.0055540326 -524.49623 0 36684 -524.49623 -524.49623 0.0018040958 0.0046669067 0.0043226503 -0.0035772698 -524.49623 0 Loop time of 1.04147 on 1 procs for 501 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 = -524.490581528 -524.496234003 -524.496234003 Force two-norm initial, final = 0.759222 6.1026e-06 Force max component initial, final = 0.63516 3.70871e-06 Final line search alpha, max atom move = 1 3.70871e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87315 | 0.87315 | 0.87315 | 0.0 | 83.84 Neigh | 0.069153 | 0.069153 | 0.069153 | 0.0 | 6.64 Comm | 0.027983 | 0.027983 | 0.027983 | 0.0 | 2.69 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.05 Other | | 0.07056 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36684 -524.36135 -524.36135 335.55175 50.38518 58.661083 897.60897 -524.36135 0 36700 -524.36647 -524.36647 46.528334 34.629678 13.651457 91.303866 -524.36647 0 36800 -524.36747 -524.36747 10.859062 -19.709112 52.956393 -0.67009497 -524.36747 0 36900 -524.36752 -524.36752 -5.4612553 -11.854728 -6.951207 2.4221687 -524.36752 0 37000 -524.36752 -524.36752 -2.3844793 -0.43759462 -5.7243277 -0.99151557 -524.36752 0 37100 -524.36752 -524.36752 -1.189068 -1.1423751 -1.7967598 -0.62806906 -524.36752 0 37197 -524.36752 -524.36752 0.0082050739 0.0063350424 0.0086448613 0.0096353181 -524.36752 0 Loop time of 1.24593 on 1 procs for 513 steps with 116 atoms 46.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.36134701 -524.36751918 -524.36751918 Force two-norm initial, final = 0.805648 3.12386e-05 Force max component initial, final = 0.713319 7.65698e-06 Final line search alpha, max atom move = 1 7.65698e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91968 | 0.91968 | 0.91968 | 0.0 | 73.81 Neigh | 0.16953 | 0.16953 | 0.16953 | 0.0 | 13.61 Comm | 0.070361 | 0.070361 | 0.070361 | 0.0 | 5.65 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.04 Other | | 0.08571 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 136 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37197 -524.23037 -524.23037 191.9248 -266.36819 -12.906036 855.04864 -524.23037 0 37200 -524.23284 -524.23284 -453.11935 -568.12092 -1935.3228 1144.0857 -524.23284 0 37300 -524.23623 -524.23623 9.8721208 9.5556677 13.339269 6.7214257 -524.23623 0 37400 -524.23628 -524.23628 0.91417251 0.57361322 1.4277854 0.74111886 -524.23628 0 37500 -524.23628 -524.23628 -1.6061867 -1.6324709 -1.1547949 -2.0312943 -524.23628 0 37600 -524.23628 -524.23628 -0.66579602 -0.84624261 -0.66031471 -0.49083074 -524.23628 0 37700 -524.23628 -524.23628 6.9293491e-05 -0.0016094951 0.0013154626 0.00050191295 -524.23628 0 37730 -524.23628 -524.23628 1.8994452e-05 -3.9138495e-05 -2.3833e-05 0.00011995485 -524.23628 0 Loop time of 1.10577 on 1 procs for 533 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 = -524.230372022 -524.236279764 -524.236279764 Force two-norm initial, final = 0.795866 1.53423e-07 Force max component initial, final = 0.679794 9.53599e-08 Final line search alpha, max atom move = 1 9.53599e-08 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93837 | 0.93837 | 0.93837 | 0.0 | 84.86 Neigh | 0.051526 | 0.051526 | 0.051526 | 0.0 | 4.66 Comm | 0.0165 | 0.0165 | 0.0165 | 0.0 | 1.49 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.01 Modify | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.05 Other | | 0.09875 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37730 -524.10054 -524.10054 238.50454 -274.4312 83.794571 906.15025 -524.10054 0 37800 -524.10641 -524.10641 -22.729008 -32.603892 6.473672 -42.056803 -524.10641 0 37900 -524.10659 -524.10659 0.3200375 -0.010224989 4.1263668 -3.1560293 -524.10659 0 38000 -524.10659 -524.10659 -0.28162165 -1.7181326 -1.823309 2.6965767 -524.10659 0 38100 -524.10659 -524.10659 -0.83467926 4.3445625 -5.598754 -1.2498463 -524.10659 0 38200 -524.1066 -524.1066 -0.2080383 -0.015140626 -0.012397299 -0.59657697 -524.1066 0 38300 -524.1066 -524.1066 -0.23794293 -0.26248571 -0.07387183 -0.37747125 -524.1066 0 38400 -524.1066 -524.1066 -0.28138653 -0.55026579 -0.12235299 -0.17154082 -524.1066 0 38500 -524.1066 -524.1066 -0.000874109 0.0023677561 0.0051460582 -0.010136141 -524.1066 0 38556 -524.1066 -524.1066 -0.0047437697 -0.013071272 -0.0011462009 -1.3835874e-05 -524.1066 0 Loop time of 1.74046 on 1 procs for 826 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.100539744 -524.106595254 -524.106595254 Force two-norm initial, final = 0.833798 1.04749e-05 Force max component initial, final = 0.72069 1.04023e-05 Final line search alpha, max atom move = 1 1.04023e-05 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.45 | 1.45 | 1.45 | 0.0 | 83.31 Neigh | 0.06991 | 0.06991 | 0.06991 | 0.0 | 4.02 Comm | 0.068549 | 0.068549 | 0.068549 | 0.0 | 3.94 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Modify | 0.00076365 | 0.00076365 | 0.00076365 | 0.0 | 0.04 Other | | 0.1511 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38556 -523.97905 -523.97905 279.83973 -225.65855 166.25324 898.92449 -523.97905 0 38600 -523.98453 -523.98453 -104.98368 -24.303186 -229.73317 -60.914696 -523.98453 0 38700 -523.98489 -523.98489 -13.690023 -12.053294 -17.069531 -11.947243 -523.98489 0 38800 -523.98489 -523.98489 1.8141377 0.61462358 4.5457564 0.28203323 -523.98489 0 38900 -523.98489 -523.98489 1.0709649 2.077065 -0.25651622 1.3923459 -523.98489 0 39000 -523.98489 -523.98489 0.67717598 0.55173829 0.60077112 0.87901851 -523.98489 0 39100 -523.98489 -523.98489 0.022154109 0.034841006 -0.081894635 0.11351596 -523.98489 0 39166 -523.98489 -523.98489 0.016384434 0.0083633825 0.021464257 0.019325662 -523.98489 0 Loop time of 1.20714 on 1 procs for 610 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 = -523.979045042 -523.984889628 -523.984889628 Force two-norm initial, final = 0.821107 2.41716e-05 Force max component initial, final = 0.715247 1.70841e-05 Final line search alpha, max atom move = 1 1.70841e-05 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99569 | 0.99569 | 0.99569 | 0.0 | 82.48 Neigh | 0.0487 | 0.0487 | 0.0487 | 0.0 | 4.03 Comm | 0.034333 | 0.034333 | 0.034333 | 0.0 | 2.84 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.05 Other | | 0.1277 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 39166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39166 -523.87132 -523.87132 313.40987 -129.23603 218.38119 851.08447 -523.87132 0 39200 -523.87601 -523.87601 -90.239153 -224.65326 69.890005 -115.95421 -523.87601 0 39300 -523.87657 -523.87657 19.922945 66.737228 5.3352695 -12.303663 -523.87657 0 39400 -523.87658 -523.87658 -0.23579404 -9.9946522 4.3718585 4.9154116 -523.87658 0 39500 -523.87658 -523.87658 0.3329943 1.439987 0.25050206 -0.69150611 -523.87658 0 39600 -523.87658 -523.87658 -0.026636313 -0.068558735 0.16826807 -0.17961828 -523.87658 0 39700 -523.87658 -523.87658 -0.023596106 -0.0206951 -0.27868618 0.22859296 -523.87658 0 39800 -523.87658 -523.87658 -0.0037810769 -0.0050210929 -0.0029446443 -0.0033774937 -523.87658 0 39803 -523.87658 -523.87658 0.00115152 -0.0011712003 0.0028501679 0.0017755925 -523.87658 0 Loop time of 0.950452 on 1 procs for 637 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.871324338 -523.876582817 -523.876582817 Force two-norm initial, final = 0.771324 5.76437e-06 Force max component initial, final = 0.677506 2.26972e-06 Final line search alpha, max atom move = 1 2.26972e-06 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83458 | 0.83458 | 0.83458 | 0.0 | 87.81 Neigh | 0.042312 | 0.042312 | 0.042312 | 0.0 | 4.45 Comm | 0.019578 | 0.019578 | 0.019578 | 0.0 | 2.06 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.06 Other | | 0.05325 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 95 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 : 39803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39803 -523.78148 -523.78148 331.67044 15.331203 207.99235 771.68776 -523.78148 0 39900 -523.78584 -523.78584 -21.32252 -31.652039 -2.1199322 -30.195589 -523.78584 0 40000 -523.78588 -523.78588 -6.4241111 -6.5589272 -8.6300606 -4.0833455 -523.78588 0 40100 -523.78589 -523.78589 0.18767003 -2.3864701 -0.52808738 3.4775676 -523.78589 0 40200 -523.78589 -523.78589 -0.017346643 -0.0066560871 0.0021593167 -0.047543157 -523.78589 0 40300 -523.78589 -523.78589 -0.0017298932 -0.0019485213 -0.0020703757 -0.0011707826 -523.78589 0 40400 -523.78589 -523.78589 -1.3086307e-05 -0.00012583205 0.00011425693 -2.7683799e-05 -523.78589 0 40408 -523.78589 -523.78589 -0.0001385876 -0.00015629226 -0.00018110765 -7.8362894e-05 -523.78589 0 Loop time of 1.26401 on 1 procs for 605 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 = -523.781484967 -523.785885398 -523.785885398 Force two-norm initial, final = 0.692106 2.01245e-07 Force max component initial, final = 0.614617 1.44306e-07 Final line search alpha, max atom move = 1 1.44306e-07 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0192 | 1.0192 | 1.0192 | 0.0 | 80.63 Neigh | 0.071604 | 0.071604 | 0.071604 | 0.0 | 5.66 Comm | 0.036803 | 0.036803 | 0.036803 | 0.0 | 2.91 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.05 Other | | 0.1358 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40408 -523.71251 -523.71251 337.61104 202.25429 134.46773 676.11109 -523.71251 0 40500 -523.71596 -523.71596 -19.671494 -59.062419 45.403687 -45.355751 -523.71596 0 40600 -523.71597 -523.71597 -0.22875052 2.8572877 -4.6443565 1.1008172 -523.71597 0 40700 -523.71598 -523.71598 0.61144992 -2.5260835 2.1131037 2.2473295 -523.71598 0 40800 -523.71598 -523.71598 -0.0088621342 -0.037776062 -0.050063834 0.061253493 -523.71598 0 40882 -523.71598 -523.71598 -0.017717788 -0.014655834 -0.01391775 -0.024579779 -523.71598 0 Loop time of 1.09781 on 1 procs for 474 steps with 116 atoms 44.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.712510441 -523.71597555 -523.71597555 Force two-norm initial, final = 0.616432 2.54554e-05 Force max component initial, final = 0.538777 1.95886e-05 Final line search alpha, max atom move = 1 1.95886e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81836 | 0.81836 | 0.81836 | 0.0 | 74.55 Neigh | 0.1633 | 0.1633 | 0.1633 | 0.0 | 14.88 Comm | 0.027356 | 0.027356 | 0.027356 | 0.0 | 2.49 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.04 Other | | 0.08826 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 86 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40882 -523.66637 -523.66637 322.02033 346.95752 53.778786 565.3247 -523.66637 0 40900 -523.66809 -523.66809 25.374389 23.751646 -131.61696 183.98848 -523.66809 0 41000 -523.66881 -523.66881 6.241172 11.31686 8.5759394 -1.1692835 -523.66881 0 41100 -523.66885 -523.66885 -2.5538877 -3.0501338 -1.4385048 -3.1730244 -523.66885 0 41200 -523.66885 -523.66885 0.07229877 0.76772519 -0.088010475 -0.46281841 -523.66885 0 41300 -523.66885 -523.66885 -0.013337175 0.0076367902 -0.028437143 -0.019211172 -523.66885 0 41324 -523.66885 -523.66885 -0.0023891374 -0.0027123951 -0.0017478682 -0.0027071489 -523.66885 0 Loop time of 1.07582 on 1 procs for 442 steps with 116 atoms 42.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.666374878 -523.668848397 -523.668848397 Force two-norm initial, final = 0.560382 5.45667e-06 Force max component initial, final = 0.45073 2.16338e-06 Final line search alpha, max atom move = 1 2.16338e-06 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85502 | 0.85502 | 0.85502 | 0.0 | 79.48 Neigh | 0.14279 | 0.14279 | 0.14279 | 0.0 | 13.27 Comm | 0.014085 | 0.014085 | 0.014085 | 0.0 | 1.31 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.01 Modify | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.04 Other | | 0.06343 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 41324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41324 -523.64072 -523.64072 172.92178 168.69595 -10.879929 360.94931 -523.64072 0 41400 -523.6417 -523.6417 -9.9339929 -27.124428 11.344825 -14.022375 -523.6417 0 41500 -523.64174 -523.64174 -0.2894354 1.4300014 -2.015981 -0.28232657 -523.64174 0 41600 -523.64174 -523.64174 0.26629623 0.41814175 0.083236081 0.29751086 -523.64174 0 41700 -523.64174 -523.64174 0.0022357908 0.001710175 0.0030673571 0.0019298402 -523.64174 0 41793 -523.64174 -523.64174 -3.6227767e-05 -3.6929004e-05 -3.8127264e-05 -3.3627032e-05 -523.64174 0 Loop time of 1.25604 on 1 procs for 469 steps with 116 atoms 40.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.640719591 -523.641744223 -523.641744223 Force two-norm initial, final = 0.336408 6.25463e-08 Force max component initial, final = 0.287924 3.04241e-08 Final line search alpha, max atom move = 1 3.04241e-08 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1102 | 1.1102 | 1.1102 | 0.0 | 88.39 Neigh | 0.061584 | 0.061584 | 0.061584 | 0.0 | 4.90 Comm | 0.031049 | 0.031049 | 0.031049 | 0.0 | 2.47 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.04 Other | | 0.05262 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41793 -523.62798 -523.62798 47.473779 -4.3853801 -25.103674 171.91039 -523.62798 0 41800 -523.62808 -523.62808 -7.2335931 -38.353537 -34.632292 51.28505 -523.62808 0 41900 -523.62821 -523.62821 0.67705207 4.1104938 -8.1782336 6.098896 -523.62821 0 42000 -523.62821 -523.62821 0.52567697 -0.4580724 1.3341468 0.70095652 -523.62821 0 42100 -523.62821 -523.62821 0.12443628 -0.31656053 0.17937353 0.51049584 -523.62821 0 42200 -523.62821 -523.62821 -0.0038562637 -0.025964054 -0.053523839 0.067919101 -523.62821 0 42211 -523.62821 -523.62821 0.0056592721 0.0037571617 0.0051675806 0.0080530741 -523.62821 0 Loop time of 1.04403 on 1 procs for 418 steps with 116 atoms 44.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.627975536 -523.628207701 -523.628207701 Force two-norm initial, final = 0.147102 1.18406e-05 Force max component initial, final = 0.137173 6.42564e-06 Final line search alpha, max atom move = 1 6.42564e-06 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88425 | 0.88425 | 0.88425 | 0.0 | 84.70 Neigh | 0.040261 | 0.040261 | 0.040261 | 0.0 | 3.86 Comm | 0.01394 | 0.01394 | 0.01394 | 0.0 | 1.34 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.01 Modify | 0.00043321 | 0.00043321 | 0.00043321 | 0.0 | 0.04 Other | | 0.105 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42211 -523.62661 -523.62661 7.5642476 25.808309 -28.924667 25.8091 -523.62661 0 42300 -523.62661 -523.62661 1.613832 1.5218633 1.0392283 2.2804042 -523.62661 0 42400 -523.62661 -523.62661 0.089590642 -0.09321079 0.040037754 0.32194496 -523.62661 0 42500 -523.62661 -523.62661 0.084107706 0.094153932 -0.042154931 0.20032412 -523.62661 0 42598 -523.62661 -523.62661 0.00014419012 0.0012076927 -0.001422836 0.00064771366 -523.62661 0 Loop time of 0.839959 on 1 procs for 387 steps with 116 atoms 47.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.626606714 -523.626611379 -523.626611379 Force two-norm initial, final = 0.0376613 4.12673e-06 Force max component initial, final = 0.023083 1.13552e-06 Final line search alpha, max atom move = 1 1.13552e-06 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73032 | 0.73032 | 0.73032 | 0.0 | 86.95 Neigh | 0.0024469 | 0.0024469 | 0.0024469 | 0.0 | 0.29 Comm | 0.011219 | 0.011219 | 0.011219 | 0.0 | 1.34 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.05 Other | | 0.09553 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42598 -523.63668 -523.63668 -44.956624 53.141597 -32.922919 -155.08855 -523.63668 0 42600 -523.63668 -523.63668 -20.448488 -35.030402 -27.295677 0.98061404 -523.63668 0 42700 -523.63683 -523.63683 -26.870288 -67.661332 -4.9256818 -8.0238488 -523.63683 0 42800 -523.63683 -523.63683 -0.074746566 -0.25624163 -0.34157254 0.37357447 -523.63683 0 42900 -523.63683 -523.63683 0.069622623 0.28426494 0.31910666 -0.39450373 -523.63683 0 43000 -523.63683 -523.63683 -0.024249176 -0.020561069 0.056969723 -0.10915618 -523.63683 0 43100 -523.63683 -523.63683 -3.2669651e-05 -0.00054846683 -0.00030177818 0.00075223605 -523.63683 0 43119 -523.63683 -523.63683 0.00057804974 0.0007564588 0.00089383574 8.3854659e-05 -523.63683 0 Loop time of 1.23703 on 1 procs for 521 steps with 116 atoms 47.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.636675444 -523.636834877 -523.636834877 Force two-norm initial, final = 0.138718 9.38337e-07 Force max component initial, final = 0.123769 7.13256e-07 Final line search alpha, max atom move = 1 7.13256e-07 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98833 | 0.98833 | 0.98833 | 0.0 | 79.90 Neigh | 0.072768 | 0.072768 | 0.072768 | 0.0 | 5.88 Comm | 0.050032 | 0.050032 | 0.050032 | 0.0 | 4.04 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.05 Other | | 0.1252 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43119 -523.65874 -523.65874 -150.32079 -21.651515 -38.49542 -390.81543 -523.65874 0 43200 -523.65961 -523.65961 -1.5526092 -2.1231975 -6.5500822 4.0154521 -523.65961 0 43300 -523.65964 -523.65964 4.7717213 6.4334815 6.5931975 1.2884849 -523.65964 0 43400 -523.65964 -523.65964 1.6392437 2.0296771 1.6907617 1.1972923 -523.65964 0 43500 -523.65964 -523.65964 -0.0021985878 0.05255009 -0.073928415 0.014782561 -523.65964 0 43600 -523.65964 -523.65964 -0.0026330689 -0.0049079587 -0.0029348075 -5.64406e-05 -523.65964 0 43700 -523.65964 -523.65964 9.019613e-06 9.0827503e-06 7.7297092e-06 1.0246379e-05 -523.65964 0 43713 -523.65964 -523.65964 2.8145336e-05 2.3889563e-05 4.0271354e-05 2.0275092e-05 -523.65964 0 Loop time of 1.35064 on 1 procs for 594 steps with 116 atoms 48.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.658736431 -523.659638109 -523.659638109 Force two-norm initial, final = 0.326787 4.15113e-08 Force max component initial, final = 0.311857 3.21259e-08 Final line search alpha, max atom move = 1 3.21259e-08 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1539 | 1.1539 | 1.1539 | 0.0 | 85.43 Neigh | 0.046281 | 0.046281 | 0.046281 | 0.0 | 3.43 Comm | 0.035244 | 0.035244 | 0.035244 | 0.0 | 2.61 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.05 Other | | 0.1145 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43713 -523.69822 -523.69822 -362.19068 -302.10066 -76.951358 -707.52003 -523.69822 0 43800 -523.70087 -523.70087 -14.733085 -2.6109329 -21.117663 -20.47066 -523.70087 0 43900 -523.70094 -523.70094 1.3548805 0.38773217 2.9188356 0.75807372 -523.70094 0 44000 -523.70094 -523.70094 -0.67915906 -0.014543988 -2.2670096 0.24407636 -523.70094 0 44100 -523.70094 -523.70094 0.13967097 -0.1036695 0.41847248 0.10420993 -523.70094 0 44192 -523.70094 -523.70094 0.00090719708 -0.0014128016 0.0030284092 0.0011059837 -523.70094 0 Loop time of 1.23291 on 1 procs for 479 steps with 116 atoms 45.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.698218543 -523.70093711 -523.70093711 Force two-norm initial, final = 0.638705 3.98035e-06 Force max component initial, final = 0.564416 2.41459e-06 Final line search alpha, max atom move = 1 2.41459e-06 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0016 | 1.0016 | 1.0016 | 0.0 | 81.24 Neigh | 0.11564 | 0.11564 | 0.11564 | 0.0 | 9.38 Comm | 0.050489 | 0.050489 | 0.050489 | 0.0 | 4.10 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.04 Other | | 0.06463 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 Neighbor list builds = 102 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44192 -523.76165 -523.76165 -444.1722 -268.20353 -151.14502 -913.16806 -523.76165 0 44200 -523.76383 -523.76383 160.65792 -219.64767 529.50178 172.11966 -523.76383 0 44300 -523.76578 -523.76578 -7.6760376 -19.768476 -22.659409 19.399773 -523.76578 0 44400 -523.76579 -523.76579 1.8415076 3.1851708 0.52163143 1.8177206 -523.76579 0 44500 -523.7658 -523.7658 -1.6264893 -0.14855951 -2.2877719 -2.4431364 -523.7658 0 44600 -523.7658 -523.7658 -0.43403876 -0.22846827 -0.64703401 -0.42661401 -523.7658 0 44700 -523.7658 -523.7658 -0.17135998 -0.27065276 -0.12889442 -0.11453275 -523.7658 0 44800 -523.7658 -523.7658 -0.33354978 -0.60114995 -0.096807037 -0.30269236 -523.7658 0 44895 -523.7658 -523.7658 -0.0092161277 -0.040088975 -0.021489674 0.033930266 -523.7658 0 Loop time of 1.71132 on 1 procs for 703 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 = -523.761651311 -523.765797548 -523.765797548 Force two-norm initial, final = 0.7997 6.74449e-05 Force max component initial, final = 0.728098 3.19476e-05 Final line search alpha, max atom move = 1 3.19476e-05 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4296 | 1.4296 | 1.4296 | 0.0 | 83.54 Neigh | 0.062013 | 0.062013 | 0.062013 | 0.0 | 3.62 Comm | 0.056245 | 0.056245 | 0.056245 | 0.0 | 3.29 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00071931 | 0.00071931 | 0.00071931 | 0.0 | 0.04 Other | | 0.1626 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 100 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 : 44895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44895 -523.84799 -523.84799 -465.31584 -95.820878 -231.92895 -1068.1977 -523.84799 0 44900 -523.85086 -523.85086 -155.61716 -215.51219 152.05232 -403.39162 -523.85086 0 45000 -523.85318 -523.85318 6.3616478 -11.01353 41.059376 -10.960903 -523.85318 0 45100 -523.85324 -523.85324 -0.96438419 1.4663247 -1.9906081 -2.3688691 -523.85324 0 45200 -523.85325 -523.85325 0.41453886 0.67172296 -0.097886467 0.6697801 -523.85325 0 45300 -523.85325 -523.85325 -0.41499534 -0.48153737 -0.0064612567 -0.75698739 -523.85325 0 45400 -523.85325 -523.85325 0.49827251 0.67002587 0.46619751 0.35859414 -523.85325 0 45500 -523.85325 -523.85325 0.027180385 -0.071348973 -0.053744861 0.20663499 -523.85325 0 45600 -523.85325 -523.85325 -0.16414749 -0.18593265 -0.14909703 -0.15741277 -523.85325 0 45670 -523.85325 -523.85325 -0.015464475 -0.0017534726 -0.031806872 -0.012833082 -523.85325 0 Loop time of 1.76404 on 1 procs for 775 steps with 116 atoms 46.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.847992596 -523.853246238 -523.853246238 Force two-norm initial, final = 0.914042 3.14605e-05 Force max component initial, final = 0.851223 2.53344e-05 Final line search alpha, max atom move = 1 2.53344e-05 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3684 | 1.3684 | 1.3684 | 0.0 | 77.57 Neigh | 0.17127 | 0.17127 | 0.17127 | 0.0 | 9.71 Comm | 0.077909 | 0.077909 | 0.077909 | 0.0 | 4.42 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 0.04 Other | | 0.1456 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 128 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 : 45670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45670 -523.95404 -523.95404 -483.07336 45.382123 -277.5978 -1217.0044 -523.95404 0 45700 -523.95959 -523.95959 -6.5117071 386.05531 5.2868965 -410.87732 -523.95959 0 45800 -523.96036 -523.96036 -1.5005636 20.202938 -26.004557 1.2999283 -523.96036 0 45900 -523.96038 -523.96038 5.3625547 0.44176681 9.8998677 5.7460295 -523.96038 0 46000 -523.96038 -523.96038 -1.9830408 0.099663687 -1.0745055 -4.9742805 -523.96038 0 46100 -523.96038 -523.96038 0.11522392 0.16185171 0.17882199 0.0049980689 -523.96038 0 46200 -523.96038 -523.96038 0.021939818 0.15696932 -0.061187272 -0.029962595 -523.96038 0 46300 -523.96038 -523.96038 -0.0052928078 0.065368075 0.0027790695 -0.084025568 -523.96038 0 46311 -523.96038 -523.96038 -0.0082496207 -0.065583677 0.023715746 0.017119069 -523.96038 0 Loop time of 1.42763 on 1 procs for 641 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 = -523.954035706 -523.96038174 -523.96038174 Force two-norm initial, final = 1.04123 6.2213e-05 Force max component initial, final = 0.969255 5.21976e-05 Final line search alpha, max atom move = 1 5.21976e-05 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0931 | 1.0931 | 1.0931 | 0.0 | 76.56 Neigh | 0.14304 | 0.14304 | 0.14304 | 0.0 | 10.02 Comm | 0.074511 | 0.074511 | 0.074511 | 0.0 | 5.22 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.05 Other | | 0.1162 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 112 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46311 -524.07592 -524.07592 -486.5387 136.88094 -253.96836 -1342.5287 -524.07592 0 46400 -524.08312 -524.08312 -3.7233125 25.125693 98.15663 -134.45226 -524.08312 0 46500 -524.08316 -524.08316 -0.19913855 -0.36728871 0.49929175 -0.7294187 -524.08316 0 46600 -524.08316 -524.08316 0.067168186 0.049329231 0.095866493 0.056308833 -524.08316 0 46700 -524.08316 -524.08316 0.0021665667 -0.002637489 0.013186639 -0.0040494503 -524.08316 0 46800 -524.08316 -524.08316 1.9697993e-07 1.233479e-06 -6.1913772e-07 -2.3401438e-08 -524.08316 0 46867 -524.08316 -524.08316 4.7549116e-08 5.9250995e-08 3.8124456e-08 4.5271897e-08 -524.08316 0 Loop time of 1.1428 on 1 procs for 556 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 = -524.075922576 -524.083156339 -524.083156339 Force two-norm initial, final = 1.145 7.52798e-11 Force max component initial, final = 1.06864 4.71307e-11 Final line search alpha, max atom move = 1 4.71307e-11 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8796 | 0.8796 | 0.8796 | 0.0 | 76.97 Neigh | 0.13075 | 0.13075 | 0.13075 | 0.0 | 11.44 Comm | 0.045573 | 0.045573 | 0.045573 | 0.0 | 3.99 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.01 Modify | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.05 Other | | 0.08627 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46867 -524.20841 -524.20841 -485.17203 176.64053 -184.35049 -1447.8061 -524.20841 0 46900 -524.21574 -524.21574 34.39413 52.520061 -41.199851 91.862179 -524.21574 0 47000 -524.21648 -524.21648 -7.7775161 22.756662 -43.878087 -2.2111228 -524.21648 0 47100 -524.21648 -524.21648 1.4937591 -3.4526222 2.2224419 5.7114577 -524.21648 0 47200 -524.21648 -524.21648 -3.0074363 -3.4341516 -4.189217 -1.3989404 -524.21648 0 47300 -524.21648 -524.21648 0.00057572258 -0.0043790138 -0.00069389977 0.0068000813 -524.21648 0 47392 -524.21648 -524.21648 3.856732e-05 -0.00011731437 0.00013499463 9.8021703e-05 -524.21648 0 Loop time of 1.12148 on 1 procs for 525 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 = -524.208411622 -524.216482687 -524.216482687 Force two-norm initial, final = 1.22544 2.01821e-07 Force max component initial, final = 1.15184 1.07359e-07 Final line search alpha, max atom move = 1 1.07359e-07 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92232 | 0.92232 | 0.92232 | 0.0 | 82.24 Neigh | 0.088308 | 0.088308 | 0.088308 | 0.0 | 7.87 Comm | 0.017654 | 0.017654 | 0.017654 | 0.0 | 1.57 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.05 Other | | 0.09259 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 101 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47392 -524.34742 -524.34742 -584.62728 108.8879 -99.573739 -1763.196 -524.34742 0 47400 -524.35391 -524.35391 14.243533 855.47844 -446.72424 -366.02359 -524.35391 0 47500 -524.35823 -524.35823 52.325043 167.56832 -78.863186 68.269992 -524.35823 0 47600 -524.35836 -524.35836 -10.06672 -5.5343947 -12.760435 -11.905332 -524.35836 0 47700 -524.35836 -524.35836 0.53261031 -1.6598221 3.5552752 -0.29762223 -524.35836 0 47800 -524.35836 -524.35836 -0.24164406 -0.9763321 -0.61634059 0.86774051 -524.35836 0 47900 -524.35836 -524.35836 -0.18655204 -0.03607098 -0.10775494 -0.4158302 -524.35836 0 47981 -524.35836 -524.35836 -0.011336978 0.0016682864 -0.011702009 -0.023977211 -524.35836 0 Loop time of 1.24865 on 1 procs for 589 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 = -524.347423027 -524.358360326 -524.358360326 Force two-norm initial, final = 1.46175 2.83434e-05 Force max component initial, final = 1.40206 1.90686e-05 Final line search alpha, max atom move = 1 1.90686e-05 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96833 | 0.96833 | 0.96833 | 0.0 | 77.55 Neigh | 0.13193 | 0.13193 | 0.13193 | 0.0 | 10.57 Comm | 0.043471 | 0.043471 | 0.043471 | 0.0 | 3.48 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.04 Other | | 0.1043 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 98 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47981 -524.49686 -524.49686 -759.86422 -138.35009 -102.74375 -2038.4988 -524.49686 0 48000 -524.50712 -524.50712 -569.75969 -173.3684 -425.65575 -1110.2549 -524.50712 0 48100 -524.50971 -524.50971 19.650839 44.491495 78.910401 -64.449378 -524.50971 0 48200 -524.50979 -524.50979 2.5876401 1.2464485 -6.1209715 12.637443 -524.50979 0 48300 -524.50979 -524.50979 3.5202239 7.5471056 2.2150302 0.79853589 -524.50979 0 48400 -524.50979 -524.50979 0.0004609276 -0.011476305 -0.0021001113 0.014959199 -524.50979 0 48443 -524.50979 -524.50979 -0.0014684581 0.010058867 0.010293721 -0.024757963 -524.50979 0 Loop time of 1.07549 on 1 procs for 462 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 = -524.496859388 -524.509794508 -524.509794508 Force two-norm initial, final = 1.68218 2.29729e-05 Force max component initial, final = 1.61996 1.96769e-05 Final line search alpha, max atom move = 1 1.96769e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8576 | 0.8576 | 0.8576 | 0.0 | 79.74 Neigh | 0.10667 | 0.10667 | 0.10667 | 0.0 | 9.92 Comm | 0.031721 | 0.031721 | 0.031721 | 0.0 | 2.95 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.01 Modify | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.04 Other | | 0.07892 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 150 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48443 -524.65645 -524.65645 -832.86415 -399.98304 -123.90066 -1974.7087 -524.65645 0 48500 -524.6681 -524.6681 178.90958 162.14501 200.22178 174.36194 -524.6681 0 48600 -524.66847 -524.66847 -3.9761514 -4.3243952 -0.89214378 -6.7119151 -524.66847 0 48700 -524.66847 -524.66847 -1.6301413 0.11298116 -1.9468978 -3.0565072 -524.66847 0 48800 -524.66847 -524.66847 0.0018062284 0.42404587 -0.050905605 -0.36772158 -524.66847 0 48900 -524.66847 -524.66847 0.021354081 0.018825743 -0.0068195776 0.052056077 -524.66847 0 48924 -524.66847 -524.66847 0.0085659609 -0.030527665 -0.056589453 0.112815 -524.66847 0 Loop time of 0.899558 on 1 procs for 481 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 = -524.656452842 -524.668471529 -524.668471529 Force two-norm initial, final = 1.66297 0.000104957 Force max component initial, final = 1.56818 8.95927e-05 Final line search alpha, max atom move = 1 8.95927e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71059 | 0.71059 | 0.71059 | 0.0 | 78.99 Neigh | 0.063546 | 0.063546 | 0.063546 | 0.0 | 7.06 Comm | 0.062565 | 0.062565 | 0.062565 | 0.0 | 6.96 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.06 Other | | 0.06223 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 99 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 : 48924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48924 -524.8138 -524.8138 -704.25308 -420.16138 -7.3469286 -1685.2509 -524.8138 0 49000 -524.82222 -524.82222 67.506622 143.45699 72.946843 -13.883971 -524.82222 0 49100 -524.82235 -524.82235 -11.56781 -4.6371698 -5.3844867 -24.681774 -524.82235 0 49200 -524.82235 -524.82235 -0.34627339 -0.016035445 0.088939458 -1.1117242 -524.82235 0 49300 -524.82235 -524.82235 -0.014636703 0.043492128 -0.059706919 -0.027695318 -524.82235 0 49400 -524.82235 -524.82235 0.0035596612 0.0063793763 -0.0082861215 0.012585729 -524.82235 0 49500 -524.82235 -524.82235 0.0004827906 5.352278e-05 0.00035442702 0.001040422 -524.82235 0 49504 -524.82235 -524.82235 5.4534528e-05 -5.0042641e-05 -1.0797709e-05 0.00022444393 -524.82235 0 Loop time of 1.25684 on 1 procs for 580 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 = -524.813802959 -524.822354686 -524.822354686 Force two-norm initial, final = 1.43454 1.94942e-07 Force max component initial, final = 1.33742 1.7813e-07 Final line search alpha, max atom move = 1 1.7813e-07 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96601 | 0.96601 | 0.96601 | 0.0 | 76.86 Neigh | 0.11771 | 0.11771 | 0.11771 | 0.0 | 9.37 Comm | 0.064699 | 0.064699 | 0.064699 | 0.0 | 5.15 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.01 Modify | 0.00089884 | 0.00089884 | 0.00089884 | 0.0 | 0.07 Other | | 0.1074 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19551 ave 19551 max 19551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19551 Ave neighs/atom = 168.543 Neighbor list builds = 131 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 : 49504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49504 -524.94985 -524.94985 -505.81442 -387.54287 171.06525 -1300.9656 -524.94985 0 49600 -524.95478 -524.95478 -4.8273969 -64.528993 71.51412 -21.467318 -524.95478 0 49700 -524.95491 -524.95491 2.5649474 5.0279924 0.92747508 1.7393746 -524.95491 0 49800 -524.95491 -524.95491 2.0982947 2.9926144 2.5841768 0.71809275 -524.95491 0 49900 -524.95491 -524.95491 -1.479799 1.2835235 -3.0157229 -2.7071974 -524.95491 0 49993 -524.95491 -524.95491 -0.01312782 -0.016113149 -0.016153679 -0.0071166321 -524.95491 0 Loop time of 0.622725 on 1 procs for 489 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 = -524.949852426 -524.954909544 -524.954909544 Force two-norm initial, final = 1.13099 4.03904e-05 Force max component initial, final = 1.03194 1.28076e-05 Final line search alpha, max atom move = 1 1.28076e-05 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48135 | 0.48135 | 0.48135 | 0.0 | 77.30 Neigh | 0.06849 | 0.06849 | 0.06849 | 0.0 | 11.00 Comm | 0.020243 | 0.020243 | 0.020243 | 0.0 | 3.25 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.08 Other | | 0.05204 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 119 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 : 49993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49993 -525.05092 -525.05092 -326.93902 -412.31944 328.33799 -896.83562 -525.05092 0 50000 -525.0526 -525.0526 248.99379 321.99618 161.54747 263.43772 -525.0526 0 50100 -525.05333 -525.05333 -16.110887 -28.578174 -24.747858 4.9933714 -525.05333 0 50200 -525.05335 -525.05335 -0.78871745 -0.4404511 2.4196089 -4.3453101 -525.05335 0 50300 -525.05335 -525.05335 0.55427964 -0.060282377 0.89732274 0.82579855 -525.05335 0 50400 -525.05335 -525.05335 -0.015233832 -0.021885157 -0.028143925 0.0043275861 -525.05335 0 50497 -525.05335 -525.05335 0.00052405783 2.0598387e-05 0.0011109768 0.0004405983 -525.05335 0 Loop time of 1.03301 on 1 procs for 504 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 = -525.050918031 -525.053348631 -525.053348631 Force two-norm initial, final = 0.855036 9.51546e-07 Force max component initial, final = 0.711155 8.80619e-07 Final line search alpha, max atom move = 1 8.80619e-07 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84098 | 0.84098 | 0.84098 | 0.0 | 81.41 Neigh | 0.044025 | 0.044025 | 0.044025 | 0.0 | 4.26 Comm | 0.018062 | 0.018062 | 0.018062 | 0.0 | 1.75 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00048351 | 0.00048351 | 0.00048351 | 0.0 | 0.05 Other | | 0.1293 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 Neighbor list builds = 86 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 : 50497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50497 -525.11031 -525.11031 -178.55271 -476.13423 445.00715 -504.53105 -525.11031 0 50500 -525.11048 -525.11048 38.643348 414.86556 -139.38398 -159.55153 -525.11048 0 50600 -525.11113 -525.11113 15.342239 22.336577 11.024713 12.665425 -525.11113 0 50700 -525.11114 -525.11114 1.1024834 1.3272259 0.9553566 1.0248676 -525.11114 0 50800 -525.11114 -525.11114 -0.15235422 -0.5660305 0.34726696 -0.23829912 -525.11114 0 50900 -525.11114 -525.11114 -0.012694299 -0.0004223941 -0.020971474 -0.01668903 -525.11114 0 50962 -525.11114 -525.11114 -0.00021032925 -0.0057608247 0.0069417172 -0.0018118803 -525.11114 0 Loop time of 0.825967 on 1 procs for 465 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.110305966 -525.111135658 -525.111135658 Force two-norm initial, final = 0.665941 7.39396e-06 Force max component initial, final = 0.399996 5.50157e-06 Final line search alpha, max atom move = 1 5.50157e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68161 | 0.68161 | 0.68161 | 0.0 | 82.52 Neigh | 0.06828 | 0.06828 | 0.06828 | 0.0 | 8.27 Comm | 0.016056 | 0.016056 | 0.016056 | 0.0 | 1.94 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 0.06 Other | | 0.05945 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50962 -525.12782 -525.12782 -52.625076 -533.14909 519.65848 -144.38462 -525.12782 0 51000 -525.12798 -525.12798 -2.5009004 -0.12929444 -1.2448265 -6.1285804 -525.12798 0 51100 -525.12798 -525.12798 -0.045751312 -0.38584746 0.26962625 -0.021032724 -525.12798 0 51200 -525.12798 -525.12798 0.007787981 0.011616396 0.025003425 -0.013255878 -525.12798 0 51300 -525.12798 -525.12798 -2.8482068e-06 -1.5014982e-05 -8.4198811e-06 1.4890242e-05 -525.12798 0 51339 -525.12798 -525.12798 2.1311594e-06 1.8349107e-05 1.5937352e-05 -2.7892981e-05 -525.12798 0 Loop time of 0.381787 on 1 procs for 377 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 = -525.127816689 -525.127983053 -525.127983053 Force two-norm initial, final = 0.602323 2.94433e-08 Force max component initial, final = 0.422642 2.21119e-08 Final line search alpha, max atom move = 1 2.21119e-08 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33122 | 0.33122 | 0.33122 | 0.0 | 86.76 Neigh | 0.0056007 | 0.0056007 | 0.0056007 | 0.0 | 1.47 Comm | 0.010498 | 0.010498 | 0.010498 | 0.0 | 2.75 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.02 Modify | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 0.09 Other | | 0.03403 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51339 -525.10961 -525.10961 57.213076 15.306723 -2.1859342 158.51844 -525.10961 0 51400 -525.10968 -525.10968 -0.65689492 -0.35361412 -1.2958493 -0.3212213 -525.10968 0 51500 -525.10968 -525.10968 -0.089610675 -0.082366352 -0.12289649 -0.063569184 -525.10968 0 51600 -525.10968 -525.10968 0.010461928 -0.0022042197 0.038443008 -0.0048530049 -525.10968 0 51700 -525.10968 -525.10968 -0.00028192912 -0.00027682117 -0.0002835943 -0.0002853719 -525.10968 0 51800 -525.10968 -525.10968 8.1022313e-08 4.2474674e-08 9.7691113e-08 1.0290115e-07 -525.10968 0 51844 -525.10968 -525.10968 9.8728059e-10 -1.0668001e-09 1.3091226e-10 3.8977296e-09 -525.10968 0 Loop time of 0.947574 on 1 procs for 505 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 = -525.109607033 -525.109681004 -525.109681004 Force two-norm initial, final = 0.13266 8.05801e-12 Force max component initial, final = 0.125658 3.0897e-12 Final line search alpha, max atom move = 1 3.0897e-12 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83821 | 0.83821 | 0.83821 | 0.0 | 88.46 Neigh | 0.01172 | 0.01172 | 0.01172 | 0.0 | 1.24 Comm | 0.014172 | 0.014172 | 0.014172 | 0.0 | 1.50 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.01 Modify | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.05 Other | | 0.08286 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51844 -525.08724 -525.08724 64.738334 -534.51202 535.23567 193.49135 -525.08724 0 51900 -525.08745 -525.08745 0.85509875 -8.7673857 5.4535979 5.8790841 -525.08745 0 52000 -525.08745 -525.08745 -0.51793091 -0.037664167 -0.84246424 -0.67366434 -525.08745 0 52098 -525.08745 -525.08745 -0.015155572 -0.020367232 -0.013933758 -0.011165726 -525.08745 0 Loop time of 0.536269 on 1 procs for 254 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 = -525.087237253 -525.087453813 -525.087453813 Force two-norm initial, final = 0.620951 2.15502e-05 Force max component initial, final = 0.424297 1.61506e-05 Final line search alpha, max atom move = 1 1.61506e-05 Iterations, force evaluations = 254 508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43455 | 0.43455 | 0.43455 | 0.0 | 81.03 Neigh | 0.0091558 | 0.0091558 | 0.0091558 | 0.0 | 1.71 Comm | 0.02056 | 0.02056 | 0.02056 | 0.0 | 3.83 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.01 Modify | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.05 Other | | 0.07169 | | | 13.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52098 -525.03834 -525.03834 178.01289 -450.01601 540.39794 443.65674 -525.03834 0 52100 -525.03847 -525.03847 -1.8412351 61.081864 -7.9344482 -58.671121 -525.03847 0 52200 -525.03899 -525.03899 3.4803133 10.247461 0.2840428 -0.090563879 -525.03899 0 52300 -525.03899 -525.03899 1.7724863 -0.36067127 2.9523939 2.7257363 -525.03899 0 52400 -525.03899 -525.03899 -0.36297176 0.033001576 -1.0914683 -0.030448609 -525.03899 0 52500 -525.03899 -525.03899 0.0069792641 0.0032487805 0.0051117753 0.012577237 -525.03899 0 52600 -525.03899 -525.03899 1.1942345e-05 6.6370166e-05 0.00015754937 -0.0001880925 -525.03899 0 52700 -525.03899 -525.03899 5.1576686e-06 8.0712961e-06 4.8771358e-06 2.5245739e-06 -525.03899 0 52800 -525.03899 -525.03899 2.9775529e-09 4.4323105e-09 1.4951158e-09 3.0052325e-09 -525.03899 0 52810 -525.03899 -525.03899 2.5255419e-08 3.4824246e-08 3.0837288e-08 1.0104722e-08 -525.03899 0 Loop time of 1.61761 on 1 procs for 712 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 = -525.038339818 -525.038992721 -525.038992721 Force two-norm initial, final = 0.668715 3.81997e-11 Force max component initial, final = 0.428405 2.76165e-11 Final line search alpha, max atom move = 1 2.76165e-11 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3071 | 1.3071 | 1.3071 | 0.0 | 80.81 Neigh | 0.023168 | 0.023168 | 0.023168 | 0.0 | 1.43 Comm | 0.051136 | 0.051136 | 0.051136 | 0.0 | 3.16 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00075173 | 0.00075173 | 0.00075173 | 0.0 | 0.05 Other | | 0.2353 | | | 14.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 52810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52810 -524.97464 -524.97464 302.49355 -248.93492 521.16978 635.24577 -524.97464 0 52900 -524.97581 -524.97581 20.934847 11.079355 7.3626149 44.362569 -524.97581 0 53000 -524.97584 -524.97584 -1.5736885 1.354684 -5.4657818 -0.60996756 -524.97584 0 53100 -524.97584 -524.97584 -0.46197368 -0.66341311 -2.4900546 1.7675466 -524.97584 0 53200 -524.97584 -524.97584 1.0569243 2.206191 -0.088074301 1.0526563 -524.97584 0 53300 -524.97584 -524.97584 0.0032793386 -0.0025724897 0.0019111914 0.010499314 -524.97584 0 53377 -524.97584 -524.97584 -0.016880533 -0.011190743 -0.015851176 -0.02359968 -524.97584 0 Loop time of 1.33964 on 1 procs for 567 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 = -524.974643511 -524.975837937 -524.975837937 Force two-norm initial, final = 0.698815 2.44911e-05 Force max component initial, final = 0.503647 1.87106e-05 Final line search alpha, max atom move = 1 1.87106e-05 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0641 | 1.0641 | 1.0641 | 0.0 | 79.43 Neigh | 0.13792 | 0.13792 | 0.13792 | 0.0 | 10.30 Comm | 0.047556 | 0.047556 | 0.047556 | 0.0 | 3.55 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.01 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.05 Other | | 0.08933 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19566 ave 19566 max 19566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19566 Ave neighs/atom = 168.672 Neighbor list builds = 98 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53377 -524.90918 -524.90918 441.51086 68.640976 483.83992 772.05167 -524.90918 0 53400 -524.91066 -524.91066 77.101464 -15.582498 128.21942 118.66747 -524.91066 0 53500 -524.91087 -524.91087 -5.4610917 -5.0509771 0.094098607 -11.426397 -524.91087 0 53600 -524.91087 -524.91087 -2.802923 -3.0460472 -4.3939504 -0.9687714 -524.91087 0 53700 -524.91087 -524.91087 -0.27085588 -0.50162182 0.21550253 -0.52644835 -524.91087 0 53800 -524.91087 -524.91087 -0.0040600848 0.10698504 -0.2826033 0.16343801 -524.91087 0 53892 -524.91087 -524.91087 4.8277429e-05 0.0013329328 0.0011842441 -0.0023723447 -524.91087 0 Loop time of 0.649509 on 1 procs for 515 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 = -524.909175122 -524.910869775 -524.910869775 Force two-norm initial, final = 0.748195 2.37629e-06 Force max component initial, final = 0.612221 1.88132e-06 Final line search alpha, max atom move = 1 1.88132e-06 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54844 | 0.54844 | 0.54844 | 0.0 | 84.44 Neigh | 0.022909 | 0.022909 | 0.022909 | 0.0 | 3.53 Comm | 0.016527 | 0.016527 | 0.016527 | 0.0 | 2.54 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.08 Other | | 0.06103 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53892 -524.85416 -524.85416 536.08125 357.59647 420.9588 829.68848 -524.85416 0 53900 -524.85556 -524.85556 299.97434 356.49176 478.84997 64.581295 -524.85556 0 54000 -524.85607 -524.85607 1.4574248 9.3764784 2.9401536 -7.9443576 -524.85607 0 54100 -524.85607 -524.85607 0.19784314 -1.1552446 1.3170371 0.43173692 -524.85607 0 54200 -524.85607 -524.85607 -0.33287625 -0.13362552 0.16666913 -1.0316724 -524.85607 0 54300 -524.85607 -524.85607 -0.11744242 -0.14610924 -0.051223668 -0.15499437 -524.85607 0 54400 -524.85607 -524.85607 -0.0065136287 -0.0047322768 -0.010040454 -0.0047681557 -524.85607 0 54500 -524.85607 -524.85607 2.3972113e-06 0.00012404241 -0.00025588874 0.00013903796 -524.85607 0 54600 -524.85607 -524.85607 -1.3092584e-08 -3.8592185e-07 6.6835335e-07 -3.2170925e-07 -524.85607 0 54700 -524.85607 -524.85607 6.6523209e-09 7.5968306e-09 3.7181e-09 8.6420319e-09 -524.85607 0 54708 -524.85607 -524.85607 -2.7830693e-08 -3.6379875e-08 -2.3024354e-08 -2.4087851e-08 -524.85607 0 Loop time of 1.63972 on 1 procs for 816 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 = -524.854160423 -524.856067801 -524.856067801 Force two-norm initial, final = 0.813288 3.95144e-11 Force max component initial, final = 0.658102 2.88628e-11 Final line search alpha, max atom move = 1 2.88628e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4511 | 1.4511 | 1.4511 | 0.0 | 88.50 Neigh | 0.047235 | 0.047235 | 0.047235 | 0.0 | 2.88 Comm | 0.055194 | 0.055194 | 0.055194 | 0.0 | 3.37 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.05 Other | | 0.08523 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54708 -524.81484 -524.81484 412.281 204.81781 304.47796 727.54724 -524.81484 0 54800 -524.81615 -524.81615 5.5023443 3.2737737 6.4428453 6.790414 -524.81615 0 54900 -524.81615 -524.81615 0.614031 -0.16203191 -0.98577731 2.9899022 -524.81615 0 55000 -524.81615 -524.81615 -0.015010956 -0.017372633 -0.012375131 -0.015285103 -524.81615 0 55052 -524.81615 -524.81615 -0.00033079691 -0.00066948299 -0.00045192789 0.00012902014 -524.81615 0 Loop time of 0.685156 on 1 procs for 344 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 = -524.814840772 -524.816154813 -524.816154813 Force two-norm initial, final = 0.663505 1.19229e-06 Force max component initial, final = 0.577278 5.31318e-07 Final line search alpha, max atom move = 1 5.31318e-07 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60008 | 0.60008 | 0.60008 | 0.0 | 87.58 Neigh | 0.021062 | 0.021062 | 0.021062 | 0.0 | 3.07 Comm | 0.022747 | 0.022747 | 0.022747 | 0.0 | 3.32 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.01 Modify | 0.00030351 | 0.00030351 | 0.00030351 | 0.0 | 0.04 Other | | 0.04091 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55052 -524.78576 -524.78576 208.23112 -123.7942 180.23961 568.24793 -524.78576 0 55100 -524.78637 -524.78637 -11.245692 -29.894237 47.965479 -51.808317 -524.78637 0 55200 -524.78641 -524.78641 -0.9291192 -1.4811951 -0.30799406 -0.99816844 -524.78641 0 55300 -524.78641 -524.78641 -0.10730817 -0.055184903 -0.14705546 -0.11968415 -524.78641 0 55400 -524.78641 -524.78641 -0.18087921 -0.40708476 -0.13405871 -0.0014941457 -524.78641 0 55500 -524.78641 -524.78641 -0.02675806 -0.016416925 -0.02586402 -0.037993237 -524.78641 0 55600 -524.78641 -524.78641 -0.00010046712 -5.4892259e-05 -7.2790645e-05 -0.00017371845 -524.78641 0 55700 -524.78641 -524.78641 -3.5157327e-07 -2.0954784e-06 3.7372172e-06 -2.6964586e-06 -524.78641 0 55762 -524.78641 -524.78641 -5.401906e-07 -1.3682697e-07 -1.002244e-06 -4.815008e-07 -524.78641 0 Loop time of 1.39927 on 1 procs for 710 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 = -524.785757321 -524.78641464 -524.78641464 Force two-norm initial, final = 0.491709 1.16691e-09 Force max component initial, final = 0.450999 7.95557e-10 Final line search alpha, max atom move = 1 7.95557e-10 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1531 | 1.1531 | 1.1531 | 0.0 | 82.41 Neigh | 0.034043 | 0.034043 | 0.034043 | 0.0 | 2.43 Comm | 0.099524 | 0.099524 | 0.099524 | 0.0 | 7.11 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.01 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.05 Other | | 0.1118 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55762 -524.76457 -524.76457 179.48059 -63.510338 94.458534 507.49358 -524.76457 0 55800 -524.76495 -524.76495 -19.89052 -32.365013 -25.328136 -1.9784091 -524.76495 0 55900 -524.765 -524.765 0.028079197 -0.049404102 -0.21142331 0.34506501 -524.765 0 56000 -524.765 -524.765 -0.35576807 -0.37795699 -0.26826002 -0.4210872 -524.765 0 56100 -524.765 -524.765 -0.13760229 -0.076792669 -0.10985285 -0.22616135 -524.765 0 56200 -524.765 -524.765 0.017320961 0.085465419 -0.015230946 -0.018271591 -524.765 0 56300 -524.765 -524.765 0.0037729079 0.012990686 -0.02758722 0.025915258 -524.765 0 56350 -524.765 -524.765 0.000295376 0.00012417677 -0.0016597223 0.0024216736 -524.765 0 Loop time of 0.606024 on 1 procs for 588 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.764567753 -524.765002609 -524.765002609 Force two-norm initial, final = 0.417148 5.97365e-06 Force max component initial, final = 0.402839 1.92217e-06 Final line search alpha, max atom move = 1 1.92217e-06 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5133 | 0.5133 | 0.5133 | 0.0 | 84.70 Neigh | 0.021959 | 0.021959 | 0.021959 | 0.0 | 3.62 Comm | 0.017549 | 0.017549 | 0.017549 | 0.0 | 2.90 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.02 Modify | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.09 Other | | 0.05256 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56350 -524.7527 -524.7527 186.03752 67.590648 17.679244 472.84268 -524.7527 0 56400 -524.75301 -524.75301 -4.5629904 -28.221063 22.24132 -7.7092278 -524.75301 0 56500 -524.75303 -524.75303 1.2434734 1.0256847 0.87857855 1.826157 -524.75303 0 56600 -524.75303 -524.75303 0.55138089 0.72880568 0.54892958 0.37640742 -524.75303 0 56700 -524.75303 -524.75303 0.23731976 0.70392101 0.29768753 -0.28964926 -524.75303 0 56752 -524.75303 -524.75303 -0.00016996032 0.0012268508 -0.0027720118 0.00103528 -524.75303 0 Loop time of 0.556559 on 1 procs for 402 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 = -524.752699992 -524.753026885 -524.753026885 Force two-norm initial, final = 0.381733 6.14785e-06 Force max component initial, final = 0.375383 2.20109e-06 Final line search alpha, max atom move = 1 2.20109e-06 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46311 | 0.46311 | 0.46311 | 0.0 | 83.21 Neigh | 0.034619 | 0.034619 | 0.034619 | 0.0 | 6.22 Comm | 0.012022 | 0.012022 | 0.012022 | 0.0 | 2.16 Output | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.01 Modify | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.07 Other | | 0.04635 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56752 -524.75032 -524.75032 192.59043 183.77823 -54.674746 448.6678 -524.75032 0 56800 -524.75057 -524.75057 -0.46005902 -17.335269 -17.90245 33.857541 -524.75057 0 56900 -524.75061 -524.75061 -0.86592202 1.3186903 -5.1577666 1.2413102 -524.75061 0 57000 -524.75061 -524.75061 1.0268124 1.6774288 1.4661836 -0.06317516 -524.75061 0 57100 -524.75061 -524.75061 0.046629946 -0.013760024 0.023247976 0.13040189 -524.75061 0 57200 -524.75061 -524.75061 5.5624324e-05 9.4778473e-05 3.2920729e-05 3.9173769e-05 -524.75061 0 57300 -524.75061 -524.75061 -1.7667319e-05 -1.629115e-05 -1.384676e-05 -2.2864047e-05 -524.75061 0 57327 -524.75061 -524.75061 -1.5940263e-07 -1.4838016e-06 -1.2732057e-06 2.2787994e-06 -524.75061 0 Loop time of 0.628526 on 1 procs for 575 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 = -524.750316691 -524.750606108 -524.750606108 Force two-norm initial, final = 0.389887 2.39186e-09 Force max component initial, final = 0.35624 1.8093e-09 Final line search alpha, max atom move = 1 1.8093e-09 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53002 | 0.53002 | 0.53002 | 0.0 | 84.33 Neigh | 0.020224 | 0.020224 | 0.020224 | 0.0 | 3.22 Comm | 0.01551 | 0.01551 | 0.01551 | 0.0 | 2.47 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.02 Modify | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 0.08 Other | | 0.06217 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 57327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57327 -524.75812 -524.75812 83.69658 36.321669 -142.78951 357.55758 -524.75812 0 57400 -524.75836 -524.75836 2.025881 1.7412289 2.4738359 1.8625781 -524.75836 0 57500 -524.75836 -524.75836 0.33534625 0.73202692 0.2675141 0.0064977322 -524.75836 0 57600 -524.75836 -524.75836 0.24073884 0.36674245 0.22707341 0.12840067 -524.75836 0 57700 -524.75836 -524.75836 0.54952173 0.2560599 1.3743339 0.018171416 -524.75836 0 57800 -524.75836 -524.75836 0.074754822 0.14818009 0.026711803 0.04937257 -524.75836 0 57850 -524.75836 -524.75836 0.018983345 0.0092108365 -0.0087679094 0.056507109 -524.75836 0 Loop time of 0.828914 on 1 procs for 523 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 = -524.758116356 -524.758362685 -524.758362685 Force two-norm initial, final = 0.315088 4.75104e-05 Force max component initial, final = 0.28394 4.48693e-05 Final line search alpha, max atom move = 1 4.48693e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69298 | 0.69298 | 0.69298 | 0.0 | 83.60 Neigh | 0.011676 | 0.011676 | 0.011676 | 0.0 | 1.41 Comm | 0.02219 | 0.02219 | 0.02219 | 0.0 | 2.68 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.06 Other | | 0.1015 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 57850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57850 -524.7805 -524.7805 -121.76586 -291.76684 -251.72655 178.19583 -524.7805 0 57900 -524.7809 -524.7809 2.0901846 -7.308911 4.4715994 9.1078653 -524.7809 0 58000 -524.7809 -524.7809 1.5093892 2.2769209 -0.77649372 3.0277403 -524.7809 0 58100 -524.7809 -524.7809 0.33206252 -0.69836924 0.016491434 1.6780654 -524.7809 0 58200 -524.7809 -524.7809 0.076131628 -0.069052952 0.10160659 0.19584124 -524.7809 0 58300 -524.7809 -524.7809 -8.1439455e-07 0.00010265976 -0.00012664997 2.1547023e-05 -524.7809 0 Loop time of 0.465203 on 1 procs for 450 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 = -524.780504795 -524.780901045 -524.780901045 Force two-norm initial, final = 0.356244 3.22931e-07 Force max component initial, final = 0.231711 1.00579e-07 Final line search alpha, max atom move = 1 1.00579e-07 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40382 | 0.40382 | 0.40382 | 0.0 | 86.81 Neigh | 0.0096443 | 0.0096443 | 0.0096443 | 0.0 | 2.07 Comm | 0.012695 | 0.012695 | 0.012695 | 0.0 | 2.73 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.09 Other | | 0.03855 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58300 -524.81824 -524.81824 -161.36669 -213.10515 -324.23397 53.239054 -524.81824 0 58400 -524.81875 -524.81875 -0.0087069359 -0.026985936 -0.017237075 0.018102204 -524.81875 0 58404 -524.81875 -524.81875 0.033240753 0.039355584 0.021757222 0.038609455 -524.81875 0 Loop time of 0.123883 on 1 procs for 104 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 = -524.818238168 -524.81875145 -524.81875145 Force two-norm initial, final = 0.337087 5.93444e-05 Force max component initial, final = 0.257475 3.12509e-05 Final line search alpha, max atom move = 1 3.12509e-05 Iterations, force evaluations = 104 208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10507 | 0.10507 | 0.10507 | 0.0 | 84.82 Neigh | 0.0060494 | 0.0060494 | 0.0060494 | 0.0 | 4.88 Comm | 0.0032854 | 0.0032854 | 0.0032854 | 0.0 | 2.65 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.09 Other | | 0.009343 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58404 -524.86304 -524.86304 -115.94996 66.63302 -366.82108 -47.661822 -524.86304 0 58500 -524.86349 -524.86349 -3.3175437 -4.6014822 -2.8184291 -2.5327197 -524.86349 0 58600 -524.86349 -524.86349 -1.7259 -3.0548213 -1.7826675 -0.34021129 -524.86349 0 58700 -524.86349 -524.86349 -1.4695733 -0.9982814 -1.1562297 -2.2542088 -524.86349 0 58800 -524.86349 -524.86349 -0.081273292 0.018336557 -0.088160145 -0.17399629 -524.86349 0 58900 -524.86349 -524.86349 -0.0083160849 -0.011640298 -0.011012901 -0.0022950549 -524.86349 0 59000 -524.86349 -524.86349 -0.002590474 -0.0043546167 -0.0040094615 0.00059265608 -524.86349 0 59069 -524.86349 -524.86349 0.00041232722 0.00080543935 0.00066818771 -0.00023664539 -524.86349 0 Loop time of 0.757644 on 1 procs for 665 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 = -524.863039936 -524.863494236 -524.863494236 Force two-norm initial, final = 0.320986 9.00709e-07 Force max component initial, final = 0.29126 6.3944e-07 Final line search alpha, max atom move = 1 6.3944e-07 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67913 | 0.67913 | 0.67913 | 0.0 | 89.64 Neigh | 0.0051017 | 0.0051017 | 0.0051017 | 0.0 | 0.67 Comm | 0.017438 | 0.017438 | 0.017438 | 0.0 | 2.30 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.08 Other | | 0.05529 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59069 -524.90297 -524.90297 -84.230731 277.24538 -395.49032 -134.44726 -524.90297 0 59100 -524.90331 -524.90331 -8.4809343 -10.098614 -26.03962 10.695432 -524.90331 0 59200 -524.90332 -524.90332 -0.17782605 0.14570447 -0.63788171 -0.041300905 -524.90332 0 59300 -524.90332 -524.90332 -0.0047162247 -0.0041821782 -0.0054679579 -0.004498538 -524.90332 0 59329 -524.90332 -524.90332 0.0019020123 0.0018081279 0.0029634297 0.00093447943 -524.90332 0 Loop time of 0.291386 on 1 procs for 260 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 = -524.902973928 -524.903315997 -524.903315997 Force two-norm initial, final = 0.408725 8.86903e-06 Force max component initial, final = 0.313997 2.35304e-06 Final line search alpha, max atom move = 1 2.35304e-06 Iterations, force evaluations = 260 520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.241 | 0.241 | 0.241 | 0.0 | 82.71 Neigh | 0.01423 | 0.01423 | 0.01423 | 0.0 | 4.88 Comm | 0.012723 | 0.012723 | 0.012723 | 0.0 | 4.37 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.02 Modify | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.08 Other | | 0.02314 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 31 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 : 59329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59329 -524.92659 -524.92659 -48.190052 384.16552 -403.72208 -125.01359 -524.92659 0 59400 -524.92676 -524.92676 -5.6888093 -12.307777 -17.213838 12.455187 -524.92676 0 59500 -524.92676 -524.92676 0.072716398 -0.63848185 0.34897874 0.50765231 -524.92676 0 59600 -524.92676 -524.92676 0.0010578264 0.0019327261 0.0005297822 0.00071097079 -524.92676 0 59647 -524.92676 -524.92676 3.0540527e-05 0.00014477946 -2.0051359e-05 -3.3106522e-05 -524.92676 0 Loop time of 0.383109 on 1 procs for 318 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 = -524.926593166 -524.9267609 -524.9267609 Force two-norm initial, final = 0.456429 1.26238e-07 Force max component initial, final = 0.320513 1.14914e-07 Final line search alpha, max atom move = 1 1.14914e-07 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33559 | 0.33559 | 0.33559 | 0.0 | 87.60 Neigh | 0.0096991 | 0.0096991 | 0.0096991 | 0.0 | 2.53 Comm | 0.0092428 | 0.0092428 | 0.0092428 | 0.0 | 2.41 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.08 Other | | 0.02822 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59647 -524.92452 -524.92452 10.68727 413.33567 -385.047 3.7731441 -524.92452 0 59700 -524.92458 -524.92458 0.04213522 0.06406468 -0.037746577 0.10008756 -524.92458 0 59791 -524.92458 -524.92458 -0.00018085439 -0.0001351632 -0.00037979328 -2.7606692e-05 -524.92458 0 Loop time of 0.284827 on 1 procs for 144 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 = -524.924521112 -524.924582709 -524.924582709 Force two-norm initial, final = 0.448503 2.31159e-06 Force max component initial, final = 0.328134 5.68168e-07 Final line search alpha, max atom move = 1 5.68168e-07 Iterations, force evaluations = 144 288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25602 | 0.25602 | 0.25602 | 0.0 | 89.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0038774 | 0.0038774 | 0.0038774 | 0.0 | 1.36 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.05 Other | | 0.02478 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59791 -524.89141 -524.89141 59.166394 378.45967 -341.08098 140.12049 -524.89141 0 59800 -524.89164 -524.89164 4.7507561 -2.3364514 52.621637 -36.032917 -524.89164 0 59900 -524.89166 -524.89166 -2.1649268 4.120474 -11.214173 0.598919 -524.89166 0 60000 -524.89166 -524.89166 1.2503936 2.1809936 0.37112906 1.1990582 -524.89166 0 60100 -524.89166 -524.89166 -0.31682996 0.356075 -0.20571601 -1.1008489 -524.89166 0 60200 -524.89166 -524.89166 -0.032524551 -0.029593519 -0.031170892 -0.036809242 -524.89166 0 60231 -524.89166 -524.89166 -0.00036303305 -3.0104326e-05 0.0011313756 -0.0021903704 -524.89166 0 Loop time of 0.86159 on 1 procs for 440 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.891410783 -524.891664228 -524.891664228 Force two-norm initial, final = 0.425997 7.78405e-06 Force max component initial, final = 0.300449 1.90705e-06 Final line search alpha, max atom move = 1 1.90705e-06 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73629 | 0.73629 | 0.73629 | 0.0 | 85.46 Neigh | 0.049064 | 0.049064 | 0.049064 | 0.0 | 5.69 Comm | 0.01224 | 0.01224 | 0.01224 | 0.0 | 1.42 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.04 Other | | 0.06352 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 60231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60231 -524.82667 -524.82667 96.733403 315.39442 -271.23338 246.03916 -524.82667 0 60300 -524.8275 -524.8275 -5.410077 15.178002 -35.18578 3.7775474 -524.8275 0 60400 -524.82751 -524.82751 -1.7466239 -2.6147966 -3.1921573 0.56708224 -524.82751 0 60500 -524.82751 -524.82751 -0.53815451 -0.89475573 0.54465787 -1.2643657 -524.82751 0 60600 -524.82751 -524.82751 -0.011614191 0.026864784 -0.09105444 0.029347083 -524.82751 0 60700 -524.82751 -524.82751 -0.0017081672 -0.016893401 0.013888273 -0.0021193736 -524.82751 0 60705 -524.82751 -524.82751 0.0017626775 0.0063008398 -0.0035338622 0.002521055 -524.82751 0 Loop time of 0.965838 on 1 procs for 474 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 = -524.826666319 -524.827506088 -524.827506088 Force two-norm initial, final = 0.411055 6.79452e-06 Force max component initial, final = 0.250395 5.00221e-06 Final line search alpha, max atom move = 1 5.00221e-06 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81486 | 0.81486 | 0.81486 | 0.0 | 84.37 Neigh | 0.011162 | 0.011162 | 0.011162 | 0.0 | 1.16 Comm | 0.029199 | 0.029199 | 0.029199 | 0.0 | 3.02 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.05 Other | | 0.1101 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 60705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60705 -524.73386 -524.73386 165.48159 275.71537 -168.88125 389.61067 -524.73386 0 60800 -524.73581 -524.73581 9.9205717 4.0690076 5.6140326 20.078675 -524.73581 0 60900 -524.73581 -524.73581 -2.8157803 -3.3051498 -1.692125 -3.4500662 -524.73581 0 61000 -524.73581 -524.73581 1.3958867 1.4055984 1.5880793 1.1939824 -524.73581 0 61100 -524.73581 -524.73581 -0.011384375 -0.098593702 0.032136832 0.032303745 -524.73581 0 61160 -524.73581 -524.73581 -0.00059637643 -0.0037269248 0.0087610227 -0.0068232272 -524.73581 0 Loop time of 0.885602 on 1 procs for 455 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 = -524.733855553 -524.735813609 -524.735813609 Force two-norm initial, final = 0.460221 1.11055e-05 Force max component initial, final = 0.309347 6.95796e-06 Final line search alpha, max atom move = 1 6.95796e-06 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67428 | 0.67428 | 0.67428 | 0.0 | 76.14 Neigh | 0.04787 | 0.04787 | 0.04787 | 0.0 | 5.41 Comm | 0.030122 | 0.030122 | 0.030122 | 0.0 | 3.40 Output | 8.2493e-05 | 8.2493e-05 | 8.2493e-05 | 0.0 | 0.01 Modify | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.06 Other | | 0.1327 | | | 14.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61160 -524.62036 -524.62036 275.04606 271.25054 -43.839682 597.72732 -524.62036 0 61200 -524.62387 -524.62387 -7.6006157 -6.1139249 -4.7301802 -11.957742 -524.62387 0 61300 -524.62402 -524.62402 -6.3826111 -4.0978651 -9.9523282 -5.09764 -524.62402 0 61400 -524.62403 -524.62403 0.30734075 0.61238717 0.94258602 -0.63295094 -524.62403 0 61500 -524.62403 -524.62403 -0.020912795 -0.10564645 0.02153702 0.021371042 -524.62403 0 61600 -524.62403 -524.62403 -0.00076106067 0.025519136 0.063912601 -0.091714919 -524.62403 0 61700 -524.62403 -524.62403 -0.00013261714 -0.00013265891 -0.00013764989 -0.00012754262 -524.62403 0 61712 -524.62403 -524.62403 -9.1101969e-06 9.3880699e-05 -4.1727918e-05 -7.9483372e-05 -524.62403 0 Loop time of 0.763827 on 1 procs for 552 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.620358438 -524.624026411 -524.624026411 Force two-norm initial, final = 0.60105 2.43629e-07 Force max component initial, final = 0.474676 7.45739e-08 Final line search alpha, max atom move = 1 7.45739e-08 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61478 | 0.61478 | 0.61478 | 0.0 | 80.49 Neigh | 0.079379 | 0.079379 | 0.079379 | 0.0 | 10.39 Comm | 0.018098 | 0.018098 | 0.018098 | 0.0 | 2.37 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.07 Other | | 0.05093 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 94 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 : 61712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61712 -524.49581 -524.49581 343.10623 207.83431 36.428171 785.05621 -524.49581 0 61800 -524.50109 -524.50109 8.173188 8.4146135 -1.5459794 17.65093 -524.50109 0 61900 -524.50113 -524.50113 0.54051414 0.61255151 0.33353381 0.67545708 -524.50113 0 62000 -524.50113 -524.50113 -0.03261919 -0.41101635 0.53759092 -0.22443214 -524.50113 0 62100 -524.50113 -524.50113 0.043780993 -0.034458765 0.23262443 -0.066822683 -524.50113 0 62200 -524.50113 -524.50113 -0.0035999913 -0.012498001 -0.018157819 0.019855846 -524.50113 0 62300 -524.50113 -524.50113 -4.7074964e-05 -4.6946839e-05 0.00074334892 -0.00083762697 -524.50113 0 62320 -524.50113 -524.50113 4.8132815e-06 1.0727588e-05 -1.6151119e-05 1.9863375e-05 -524.50113 0 Loop time of 1.03298 on 1 procs for 608 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.495810383 -524.501129915 -524.501129915 Force two-norm initial, final = 0.733595 6.91442e-08 Force max component initial, final = 0.623632 1.57793e-08 Final line search alpha, max atom move = 1 1.57793e-08 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88502 | 0.88502 | 0.88502 | 0.0 | 85.68 Neigh | 0.033845 | 0.033845 | 0.033845 | 0.0 | 3.28 Comm | 0.032773 | 0.032773 | 0.032773 | 0.0 | 3.17 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 0.06 Other | | 0.08059 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 62320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62320 -524.36704 -524.36704 333.43929 37.687042 62.0784 900.55244 -524.36704 0 62400 -524.37308 -524.37308 -15.915196 -4.2504017 -24.13067 -19.364517 -524.37308 0 62500 -524.3731 -524.3731 -4.1182627 -8.0359092 2.7853275 -7.1042063 -524.3731 0 62600 -524.3731 -524.3731 -0.25370225 0.68720746 -1.1438754 -0.30443883 -524.3731 0 62700 -524.3731 -524.3731 0.00060007964 0.0086451448 -0.010746275 0.0039013689 -524.3731 0 62738 -524.3731 -524.3731 0.00056323575 -0.002037802 0.0028986309 0.00082887829 -524.3731 0 Loop time of 1.01242 on 1 procs for 418 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 = -524.367037564 -524.37310331 -524.37310331 Force two-norm initial, final = 0.805681 3.14397e-06 Force max component initial, final = 0.715657 2.30434e-06 Final line search alpha, max atom move = 1 2.30434e-06 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85506 | 0.85506 | 0.85506 | 0.0 | 84.46 Neigh | 0.068213 | 0.068213 | 0.068213 | 0.0 | 6.74 Comm | 0.016096 | 0.016096 | 0.016096 | 0.0 | 1.59 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.05 Other | | 0.0725 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 84 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62738 -524.23748 -524.23748 230.7343 -212.92776 22.524132 882.60654 -524.23748 0 62800 -524.24337 -524.24337 28.336323 110.96244 27.155167 -53.108638 -524.24337 0 62900 -524.24353 -524.24353 -1.7575115 -1.2244026 -0.55657951 -3.4915523 -524.24353 0 63000 -524.24353 -524.24353 -1.8585397 -2.5983115 -1.3258271 -1.6514806 -524.24353 0 63100 -524.24354 -524.24354 4.7898398 2.7000183 7.4435474 4.2259538 -524.24354 0 63200 -524.24354 -524.24354 -0.036691265 -0.035306484 -0.042234624 -0.032532688 -524.24354 0 63300 -524.24354 -524.24354 -0.00087515729 -0.001024072 -0.00086273781 -0.00073866203 -524.24354 0 63400 -524.24354 -524.24354 -3.2196427e-06 -3.3813847e-06 -3.0865909e-06 -3.1909527e-06 -524.24354 0 63496 -524.24354 -524.24354 -2.6714194e-08 -3.9090661e-08 -4.3291282e-08 2.2393601e-09 -524.24354 0 Loop time of 1.13977 on 1 procs for 758 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 = -524.2374816 -524.243536794 -524.243536794 Force two-norm initial, final = 0.806147 7.14334e-11 Force max component initial, final = 0.701698 3.44283e-11 Final line search alpha, max atom move = 1 3.44283e-11 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94603 | 0.94603 | 0.94603 | 0.0 | 83.00 Neigh | 0.056339 | 0.056339 | 0.056339 | 0.0 | 4.94 Comm | 0.025386 | 0.025386 | 0.025386 | 0.0 | 2.23 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.07 Other | | 0.111 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63496 -524.1097 -524.1097 241.39259 -272.05368 85.773184 910.45825 -524.1097 0 63500 -524.11352 -524.11352 -534.5995 -525.92624 -523.69151 -554.18074 -524.11352 0 63600 -524.11564 -524.11564 8.4031348 -1.9229139 30.036239 -2.9039204 -524.11564 0 63700 -524.11566 -524.11566 7.4657004 2.3901138 8.5395882 11.467399 -524.11566 0 63800 -524.11566 -524.11566 -0.89488657 0.45201904 -1.4187664 -1.7179123 -524.11566 0 63900 -524.11566 -524.11566 0.18916998 0.15654889 0.15707223 0.25388882 -524.11566 0 64000 -524.11566 -524.11566 -0.0046395691 0.019116888 -0.069775736 0.036740141 -524.11566 0 64061 -524.11566 -524.11566 -0.0019538641 0.0049350599 -0.0025711991 -0.008225453 -524.11566 0 Loop time of 1.14429 on 1 procs for 565 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 = -524.109704905 -524.115656583 -524.115656583 Force two-norm initial, final = 0.835152 1.11957e-05 Force max component initial, final = 0.724127 6.54167e-06 Final line search alpha, max atom move = 1 6.54167e-06 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96301 | 0.96301 | 0.96301 | 0.0 | 84.16 Neigh | 0.040354 | 0.040354 | 0.040354 | 0.0 | 3.53 Comm | 0.019018 | 0.019018 | 0.019018 | 0.0 | 1.66 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.05 Other | | 0.1213 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64061 -523.98952 -523.98952 270.08141 -228.38443 142.4861 896.14255 -523.98952 0 64100 -523.99468 -523.99468 -524.13004 -476.57777 -517.14559 -578.66675 -523.99468 0 64200 -523.99516 -523.99516 9.1218863 -13.947063 65.211055 -23.898333 -523.99516 0 64300 -523.99517 -523.99517 -0.99324695 2.7469806 -1.8375661 -3.8891553 -523.99517 0 64400 -523.99517 -523.99517 0.57991049 0.021704263 1.539922 0.17810522 -523.99517 0 64500 -523.99517 -523.99517 0.057563167 0.078077767 0.041640471 0.052971263 -523.99517 0 64600 -523.99517 -523.99517 0.0006259377 0.00092825029 0.00029140532 0.0006581575 -523.99517 0 64700 -523.99517 -523.99517 5.4255015e-07 7.1515863e-07 6.1887255e-07 2.9361927e-07 -523.99517 0 64701 -523.99517 -523.99517 -2.037327e-06 -1.9529969e-05 1.4463388e-05 -1.0453999e-06 -523.99517 0 Loop time of 1.46442 on 1 procs for 640 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 = -523.989524889 -523.995170115 -523.995170115 Force two-norm initial, final = 0.815045 1.94567e-08 Force max component initial, final = 0.713038 1.55489e-08 Final line search alpha, max atom move = 1 1.55489e-08 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.235 | 1.235 | 1.235 | 0.0 | 84.33 Neigh | 0.11248 | 0.11248 | 0.11248 | 0.0 | 7.68 Comm | 0.021919 | 0.021919 | 0.021919 | 0.0 | 1.50 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.01 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.05 Other | | 0.09415 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64701 -523.88208 -523.88208 284.23429 -141.0414 156.18051 837.56375 -523.88208 0 64800 -523.88696 -523.88696 -20.15949 -30.791744 -17.896429 -11.790299 -523.88696 0 64900 -523.887 -523.887 2.6764464 -0.20901802 4.3246223 3.913735 -523.887 0 65000 -523.88701 -523.88701 2.6585253 5.2147669 1.3406467 1.4201624 -523.88701 0 65100 -523.88701 -523.88701 -0.97093063 -1.375338 -0.48615245 -1.0513014 -523.88701 0 65200 -523.88701 -523.88701 -0.36893351 -0.094561958 -0.46120733 -0.55103124 -523.88701 0 65300 -523.88701 -523.88701 -0.20764624 -0.21873732 -0.15922107 -0.24498034 -523.88701 0 65400 -523.88701 -523.88701 -0.5841523 -0.38047414 -0.52047587 -0.85150691 -523.88701 0 65500 -523.88701 -523.88701 0.0090107321 -0.0038820446 0.025302932 0.005611309 -523.88701 0 65568 -523.88701 -523.88701 0.0020117448 0.0014123779 0.0023326581 0.0022901985 -523.88701 0 Loop time of 1.74517 on 1 procs for 867 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.882077591 -523.887006967 -523.887006967 Force two-norm initial, final = 0.750828 2.90833e-06 Force max component initial, final = 0.66673 1.85754e-06 Final line search alpha, max atom move = 1 1.85754e-06 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4489 | 1.4489 | 1.4489 | 0.0 | 83.02 Neigh | 0.090245 | 0.090245 | 0.090245 | 0.0 | 5.17 Comm | 0.053696 | 0.053696 | 0.053696 | 0.0 | 3.08 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.05 Other | | 0.1514 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 93 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65568 -523.79097 -523.79097 295.39638 -3.3154683 133.28201 756.22259 -523.79097 0 65600 -523.79461 -523.79461 92.31902 178.25855 3.9242212 94.774288 -523.79461 0 65700 -523.79505 -523.79505 10.489265 9.4769095 9.4886623 12.502223 -523.79505 0 65800 -523.79506 -523.79506 -2.2082466 -3.1373368 -0.54674855 -2.9406545 -523.79506 0 65900 -523.79506 -523.79506 -2.335868 -2.5130881 -0.9026147 -3.5919013 -523.79506 0 66000 -523.79506 -523.79506 -0.25045378 1.5696383 -0.15547515 -2.1655245 -523.79506 0 66100 -523.79506 -523.79506 0.081759028 0.2076896 0.142583 -0.10499552 -523.79506 0 66200 -523.79506 -523.79506 -0.01572213 0.02707876 0.031424825 -0.10566997 -523.79506 0 66300 -523.79506 -523.79506 0.00017500552 0.0012563205 -0.00066311164 -6.8192293e-05 -523.79506 0 66356 -523.79506 -523.79506 4.6617608e-07 1.8618126e-06 -1.1307308e-06 6.6744647e-07 -523.79506 0 Loop time of 1.22867 on 1 procs for 788 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 = -523.790972294 -523.795056292 -523.795056292 Force two-norm initial, final = 0.666583 1.43046e-08 Force max component initial, final = 0.602259 4.48414e-09 Final line search alpha, max atom move = 1 4.48414e-09 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9883 | 0.9883 | 0.9883 | 0.0 | 80.44 Neigh | 0.051841 | 0.051841 | 0.051841 | 0.0 | 4.22 Comm | 0.06074 | 0.06074 | 0.06074 | 0.0 | 4.94 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00077248 | 0.00077248 | 0.00077248 | 0.0 | 0.06 Other | | 0.1269 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 79 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 : 66356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66356 -523.71977 -523.71977 337.2186 195.23683 129.74329 686.67566 -523.71977 0 66400 -523.72292 -523.72292 -8.861928 -20.739513 -7.0481432 1.2018722 -523.72292 0 66500 -523.7232 -523.7232 -2.175908 6.8447459 -22.111952 8.7394817 -523.7232 0 66600 -523.72321 -523.72321 2.8546911 -0.61413757 6.6721806 2.5060302 -523.72321 0 66700 -523.72321 -523.72321 2.2735591 4.4254817 2.0497155 0.3454802 -523.72321 0 66800 -523.72321 -523.72321 0.023334904 -0.0026248598 0.15334225 -0.080712677 -523.72321 0 66858 -523.72321 -523.72321 -0.070569186 -0.10104284 -0.053609791 -0.057054932 -523.72321 0 Loop time of 0.803988 on 1 procs for 502 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 = -523.719772869 -523.72321343 -523.72321343 Force two-norm initial, final = 0.622073 0.00012716 Force max component initial, final = 0.547131 8.05462e-05 Final line search alpha, max atom move = 1 8.05462e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66604 | 0.66604 | 0.66604 | 0.0 | 82.84 Neigh | 0.052984 | 0.052984 | 0.052984 | 0.0 | 6.59 Comm | 0.017733 | 0.017733 | 0.017733 | 0.0 | 2.21 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00046062 | 0.00046062 | 0.00046062 | 0.0 | 0.06 Other | | 0.06668 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 108 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66858 -523.6721 -523.6721 358.26741 358.83523 116.35252 599.61448 -523.6721 0 66900 -523.6745 -523.6745 -27.551862 -78.889901 2.8088317 -6.5745172 -523.6745 0 67000 -523.67476 -523.67476 -9.4061223 12.492184 -31.431439 -9.279112 -523.67476 0 67100 -523.67477 -523.67477 0.17569724 0.63196846 0.031647559 -0.1365243 -523.67477 0 67200 -523.67477 -523.67477 0.067116522 -0.0094281685 0.084292429 0.1264853 -523.67477 0 67300 -523.67477 -523.67477 -0.00049335423 0.0010603953 -0.00031090688 -0.0022295511 -523.67477 0 67323 -523.67477 -523.67477 0.00055955034 0.00059823181 0.00051510644 0.00056531279 -523.67477 0 Loop time of 0.735645 on 1 procs for 465 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.672104605 -523.674765818 -523.674765818 Force two-norm initial, final = 0.595069 7.79575e-07 Force max component initial, final = 0.478008 4.77098e-07 Final line search alpha, max atom move = 1 4.77098e-07 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62282 | 0.62282 | 0.62282 | 0.0 | 84.66 Neigh | 0.031433 | 0.031433 | 0.031433 | 0.0 | 4.27 Comm | 0.015205 | 0.015205 | 0.015205 | 0.0 | 2.07 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.07 Other | | 0.0656 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67323 -523.64623 -523.64623 208.83972 184.54802 49.250852 392.72028 -523.64623 0 67400 -523.64725 -523.64725 -22.612162 24.109694 -18.646429 -73.299751 -523.64725 0 67500 -523.64737 -523.64737 2.3900937 5.3289465 -1.3089582 3.1502928 -523.64737 0 67600 -523.64738 -523.64738 0.23277484 0.24271895 0.28886344 0.16674213 -523.64738 0 67700 -523.64738 -523.64738 0.1074127 0.0059224076 0.1363523 0.1799634 -523.64738 0 67759 -523.64738 -523.64738 -0.00059004911 0.02815575 -0.039847386 0.0099214884 -523.64738 0 Loop time of 0.513212 on 1 procs for 436 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 = -523.646232234 -523.647375324 -523.647375324 Force two-norm initial, final = 0.367224 3.98912e-05 Force max component initial, final = 0.313236 3.17937e-05 Final line search alpha, max atom move = 1 3.17937e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41724 | 0.41724 | 0.41724 | 0.0 | 81.30 Neigh | 0.042252 | 0.042252 | 0.042252 | 0.0 | 8.23 Comm | 0.014942 | 0.014942 | 0.014942 | 0.0 | 2.91 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.08 Other | | 0.03829 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 94 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67759 -523.63374 -523.63374 56.169273 -1.21852 -14.016113 183.74245 -523.63374 0 67800 -523.63394 -523.63394 11.351157 2.0349123 25.798549 6.2200106 -523.63394 0 67900 -523.63399 -523.63399 1.130516 1.4344798 1.0041964 0.95287191 -523.63399 0 68000 -523.63399 -523.63399 -0.024011449 -0.080008019 -0.30784755 0.31582122 -523.63399 0 68100 -523.63399 -523.63399 -0.0014576147 -0.0025092815 -0.001469017 -0.00039454566 -523.63399 0 68178 -523.63399 -523.63399 5.9110512e-07 1.9095704e-06 -2.525176e-06 2.3889209e-06 -523.63399 0 Loop time of 0.985753 on 1 procs for 419 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 = -523.633744455 -523.633989087 -523.633989087 Force two-norm initial, final = 0.155364 7.1069e-09 Force max component initial, final = 0.146603 2.01508e-09 Final line search alpha, max atom move = 1 2.01508e-09 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80082 | 0.80082 | 0.80082 | 0.0 | 81.24 Neigh | 0.08988 | 0.08988 | 0.08988 | 0.0 | 9.12 Comm | 0.015509 | 0.015509 | 0.015509 | 0.0 | 1.57 Output | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.01 Modify | 0.00046062 | 0.00046062 | 0.00046062 | 0.0 | 0.05 Other | | 0.07899 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68178 -523.63261 -523.63261 11.396777 26.845962 -27.906576 35.250943 -523.63261 0 68200 -523.63261 -523.63261 -1.0990778 -0.65974572 -1.9145624 -0.72292529 -523.63261 0 68300 -523.63261 -523.63261 0.35591296 0.40194933 0.35018301 0.31560655 -523.63261 0 68400 -523.63261 -523.63261 0.0011941975 -0.00079081368 -0.0064675287 0.010840935 -523.63261 0 68409 -523.63261 -523.63261 0.0029997782 -0.0067336714 -0.011863555 0.027596561 -523.63261 0 Loop time of 0.346962 on 1 procs for 231 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 = -523.632607954 -523.632614276 -523.632614276 Force two-norm initial, final = 0.0422508 2.61636e-05 Force max component initial, final = 0.0281297 2.20216e-05 Final line search alpha, max atom move = 1 2.20216e-05 Iterations, force evaluations = 231 462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28884 | 0.28884 | 0.28884 | 0.0 | 83.25 Neigh | 0.003619 | 0.003619 | 0.003619 | 0.0 | 1.04 Comm | 0.0079293 | 0.0079293 | 0.0079293 | 0.0 | 2.29 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.07 Other | | 0.04624 | | | 13.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68409 -523.64295 -523.64295 -42.166457 53.983904 -35.601956 -144.88132 -523.64295 0 68500 -523.64309 -523.64309 9.4115273 8.0709158 14.082045 6.0816208 -523.64309 0 68600 -523.6431 -523.6431 -0.29055483 0.014539907 -1.7383743 0.85216987 -523.6431 0 68700 -523.6431 -523.6431 -0.0062967387 -0.0064952647 0.0024546126 -0.014849564 -523.6431 0 68759 -523.6431 -523.6431 0.045623215 -0.015415017 0.01253798 0.13974668 -523.6431 0 Loop time of 0.850441 on 1 procs for 350 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 = -523.642951544 -523.64309987 -523.64309987 Force two-norm initial, final = 0.132225 0.000114293 Force max component initial, final = 0.115616 0.000111521 Final line search alpha, max atom move = 1 0.000111521 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71627 | 0.71627 | 0.71627 | 0.0 | 84.22 Neigh | 0.050223 | 0.050223 | 0.050223 | 0.0 | 5.91 Comm | 0.013573 | 0.013573 | 0.013573 | 0.0 | 1.60 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00037551 | 0.00037551 | 0.00037551 | 0.0 | 0.04 Other | | 0.06994 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68759 -523.66552 -523.66552 -169.95245 -36.302313 -76.150273 -397.40475 -523.66552 0 68800 -523.66633 -523.66633 -19.533787 -57.517836 20.973724 -22.057251 -523.66633 0 68900 -523.66648 -523.66648 -7.7918506 -10.725168 0.19576388 -12.846148 -523.66648 0 69000 -523.66648 -523.66648 -0.72816401 -3.7608275 -1.6295086 3.2058441 -523.66648 0 69100 -523.66648 -523.66648 1.3596745 1.7514959 2.7745427 -0.44701529 -523.66648 0 69200 -523.66648 -523.66648 -0.25850471 -0.7302527 -0.47584378 0.43058235 -523.66648 0 69300 -523.66648 -523.66648 -0.093408466 0.011197386 0.040345281 -0.33176806 -523.66648 0 69400 -523.66648 -523.66648 -0.097643854 -0.079172768 -0.10254208 -0.11121671 -523.66648 0 69500 -523.66648 -523.66648 -0.029102334 -0.00081218643 -0.06191163 -0.024583185 -523.66648 0 69553 -523.66648 -523.66648 1.0524066e-05 6.9688831e-05 -3.5583279e-06 -3.4558306e-05 -523.66648 0 Loop time of 1.60267 on 1 procs for 794 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 = -523.665523299 -523.666483782 -523.666483782 Force two-norm initial, final = 0.3379 5.74187e-07 Force max component initial, final = 0.317097 1.11912e-07 Final line search alpha, max atom move = 1 1.11912e-07 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2249 | 1.2249 | 1.2249 | 0.0 | 76.43 Neigh | 0.10479 | 0.10479 | 0.10479 | 0.0 | 6.54 Comm | 0.064405 | 0.064405 | 0.064405 | 0.0 | 4.02 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.01 Modify | 0.0010006 | 0.0010006 | 0.0010006 | 0.0 | 0.06 Other | | 0.2074 | | | 12.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 80 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 : 69553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69553 -523.70655 -523.70655 -398.17702 -319.48786 -147.95388 -727.0893 -523.70655 0 69600 -523.70906 -523.70906 -54.077168 -49.10837 -122.48612 9.362984 -523.70906 0 69700 -523.70946 -523.70946 -7.9940657 -23.222372 10.138839 -10.898664 -523.70946 0 69800 -523.70947 -523.70947 -2.9073646 2.9157444 -3.161806 -8.4760322 -523.70947 0 69900 -523.70947 -523.70947 2.5547284 0.90492389 2.1846318 4.5746296 -523.70947 0 70000 -523.70947 -523.70947 -0.14060252 -0.095902645 -0.50098632 0.17508141 -523.70947 0 70100 -523.70947 -523.70947 -0.028260782 -0.42585362 -0.021721282 0.36279255 -523.70947 0 70200 -523.70947 -523.70947 8.2877057e-05 -0.0010844485 -0.00060054638 0.0019336261 -523.70947 0 70300 -523.70947 -523.70947 3.4100475e-06 -3.1162585e-05 3.2838733e-05 8.553994e-06 -523.70947 0 70400 -523.70947 -523.70947 -2.9968431e-07 2.4939249e-08 -2.9602905e-07 -6.2796314e-07 -523.70947 0 70413 -523.70947 -523.70947 2.1788316e-07 1.9144017e-07 2.447331e-07 2.1747621e-07 -523.70947 0 Loop time of 1.56682 on 1 procs for 860 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 = -523.706546712 -523.709471489 -523.709471489 Force two-norm initial, final = 0.667384 3.02614e-10 Force max component initial, final = 0.579984 1.95113e-10 Final line search alpha, max atom move = 1 1.95113e-10 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3164 | 1.3164 | 1.3164 | 0.0 | 84.02 Neigh | 0.071978 | 0.071978 | 0.071978 | 0.0 | 4.59 Comm | 0.049646 | 0.049646 | 0.049646 | 0.0 | 3.17 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.01 Modify | 0.0009861 | 0.0009861 | 0.0009861 | 0.0 | 0.06 Other | | 0.1276 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 128 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 : 70413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70413 -523.77266 -523.77266 -454.05672 -263.38089 -185.16048 -913.62878 -523.77266 0 70500 -523.77671 -523.77671 65.518636 93.695639 -1.4890886 104.34936 -523.77671 0 70600 -523.77681 -523.77681 -5.6809268 -18.3613 -17.516582 18.835102 -523.77681 0 70700 -523.77683 -523.77683 -5.401032 -20.517688 -2.5794843 6.894076 -523.77683 0 70800 -523.77684 -523.77684 -0.17607838 -4.3623432 1.4868063 2.3473018 -523.77684 0 70900 -523.77684 -523.77684 -0.0017903008 0.39698814 -0.29753386 -0.10482519 -523.77684 0 71000 -523.77684 -523.77684 -0.078172016 -0.17438926 0.14146605 -0.20159283 -523.77684 0 71100 -523.77684 -523.77684 -0.017634254 -0.040623543 0.013736052 -0.02601527 -523.77684 0 71110 -523.77684 -523.77684 0.0011194083 -0.013418459 0.0026082385 0.014168446 -523.77684 0 Loop time of 1.89169 on 1 procs for 697 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 = -523.772658206 -523.7768376 -523.7768376 Force two-norm initial, final = 0.804536 3.14611e-05 Force max component initial, final = 0.728387 1.12948e-05 Final line search alpha, max atom move = 1 1.12948e-05 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4745 | 1.4745 | 1.4745 | 0.0 | 77.95 Neigh | 0.17887 | 0.17887 | 0.17887 | 0.0 | 9.46 Comm | 0.043474 | 0.043474 | 0.043474 | 0.0 | 2.30 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.016527 | 0.016527 | 0.016527 | 0.0 | 0.87 Other | | 0.1781 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 182 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 : 71110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71110 -523.86133 -523.86133 -430.25721 -71.450405 -182.25271 -1037.0685 -523.86133 0 71200 -523.86621 -523.86621 9.8584202 -0.6168654 1.9102471 28.281879 -523.86621 0 71300 -523.86626 -523.86626 18.86653 24.806824 9.7862749 22.00649 -523.86626 0 71400 -523.86627 -523.86627 -0.49351062 -0.65851766 -0.37152904 -0.45048516 -523.86627 0 71500 -523.86627 -523.86627 -0.27452568 -0.72635383 0.03240922 -0.12963244 -523.86627 0 71600 -523.86627 -523.86627 0.018340775 -0.10609587 0.096257573 0.064860627 -523.86627 0 71618 -523.86627 -523.86627 -0.021498963 -0.029461895 -0.022066415 -0.012968578 -523.86627 0 Loop time of 1.30713 on 1 procs for 508 steps with 116 atoms 47.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.861331551 -523.866266159 -523.866266159 Force two-norm initial, final = 0.88084 3.68184e-05 Force max component initial, final = 0.826326 2.34617e-05 Final line search alpha, max atom move = 1 2.34617e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1017 | 1.1017 | 1.1017 | 0.0 | 84.28 Neigh | 0.042695 | 0.042695 | 0.042695 | 0.0 | 3.27 Comm | 0.047196 | 0.047196 | 0.047196 | 0.0 | 3.61 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 0.05 Other | | 0.1148 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71618 -523.96794 -523.96794 -437.20968 68.419937 -201.33191 -1178.7171 -523.96794 0 71700 -523.97379 -523.97379 30.288666 45.160945 24.257566 21.447487 -523.97379 0 71800 -523.97388 -523.97388 2.020781 2.7184511 0.88156298 2.4623288 -523.97388 0 71900 -523.97388 -523.97388 0.81005898 0.18145953 0.65833891 1.5903785 -523.97388 0 72000 -523.97388 -523.97388 0.035056391 -1.177887 2.8395255 -1.5564693 -523.97388 0 72100 -523.97388 -523.97388 -0.16980922 0.2242805 -0.5728124 -0.16089576 -523.97388 0 72200 -523.97388 -523.97388 -0.24023087 -0.31151667 -0.20667106 -0.20250487 -523.97388 0 72300 -523.97388 -523.97388 -0.060032233 -0.025449625 0.026477796 -0.18112487 -523.97388 0 72400 -523.97388 -523.97388 -2.4644205e-05 -9.8295307e-05 -0.00014834338 0.00017270607 -523.97388 0 72500 -523.97388 -523.97388 -1.3395284e-05 -2.2750409e-05 -6.3373788e-06 -1.1098064e-05 -523.97388 0 Loop time of 2.0925 on 1 procs for 882 steps with 116 atoms 47.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.967944519 -523.973877924 -523.973877924 Force two-norm initial, final = 0.999943 2.08024e-08 Force max component initial, final = 0.938699 1.81066e-08 Final line search alpha, max atom move = 1 1.81066e-08 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7997 | 1.7997 | 1.7997 | 0.0 | 86.01 Neigh | 0.12185 | 0.12185 | 0.12185 | 0.0 | 5.82 Comm | 0.053708 | 0.053708 | 0.053708 | 0.0 | 2.57 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00094676 | 0.00094676 | 0.00094676 | 0.0 | 0.05 Other | | 0.1162 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72500 -524.08887 -524.08887 -459.43422 147.97751 -210.07337 -1316.2068 -524.08887 0 72600 -524.09579 -524.09579 -25.489702 -65.03242 6.3860727 -17.822759 -524.09579 0 72700 -524.09582 -524.09582 3.5065066 -1.0724514 5.4283478 6.1636235 -524.09582 0 72800 -524.09582 -524.09582 0.089869202 0.85137292 0.11789512 -0.69966044 -524.09582 0 72900 -524.09582 -524.09582 -0.75901867 -0.73360844 -0.42685568 -1.1165919 -524.09582 0 73000 -524.09582 -524.09582 -0.42805514 -0.44781021 -0.90144302 0.065087817 -524.09582 0 73100 -524.09582 -524.09582 -0.18739609 -0.17986299 -0.26139762 -0.12092767 -524.09582 0 73200 -524.09582 -524.09582 -0.63537561 -0.37512816 -0.70227856 -0.82872012 -524.09582 0 73297 -524.09582 -524.09582 -0.019014421 -0.017832185 -0.029054378 -0.0101567 -524.09582 0 Loop time of 1.88794 on 1 procs for 797 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 = -524.088866591 -524.095818467 -524.095818467 Force two-norm initial, final = 1.11886 3.88116e-05 Force max component initial, final = 1.04766 2.31182e-05 Final line search alpha, max atom move = 1 2.31182e-05 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5136 | 1.5136 | 1.5136 | 0.0 | 80.17 Neigh | 0.12761 | 0.12761 | 0.12761 | 0.0 | 6.76 Comm | 0.051396 | 0.051396 | 0.051396 | 0.0 | 2.72 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.01 Modify | 0.00085521 | 0.00085521 | 0.00085521 | 0.0 | 0.05 Other | | 0.1943 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73297 -524.2196 -524.2196 -474.82118 178.97033 -172.14208 -1431.2918 -524.2196 0 73300 -524.2212 -524.2212 449.5633 -1245.9706 635.34184 1959.3186 -524.2212 0 73400 -524.2275 -524.2275 -5.4164883 9.9464208 -8.8509428 -17.344943 -524.2275 0 73500 -524.2275 -524.2275 0.45384403 1.2524541 2.0870326 -1.9779546 -524.2275 0 73600 -524.22751 -524.22751 0.069665817 2.6242019 -1.1441137 -1.2710907 -524.22751 0 73700 -524.22751 -524.22751 -0.050570568 -0.0087169481 -0.030285874 -0.11270888 -524.22751 0 73800 -524.22751 -524.22751 -0.037481085 -0.13238235 0.046702841 -0.026763751 -524.22751 0 73878 -524.22751 -524.22751 -0.0013575922 0.0061408315 -0.011515928 0.0013023194 -524.22751 0 Loop time of 1.15071 on 1 procs for 581 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 = -524.219598606 -524.227505924 -524.227505924 Force two-norm initial, final = 1.21092 1.09665e-05 Force max component initial, final = 1.13871 9.15848e-06 Final line search alpha, max atom move = 1 9.15848e-06 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89557 | 0.89557 | 0.89557 | 0.0 | 77.83 Neigh | 0.08111 | 0.08111 | 0.08111 | 0.0 | 7.05 Comm | 0.046616 | 0.046616 | 0.046616 | 0.0 | 4.05 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.05 Other | | 0.1267 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73878 -524.35658 -524.35658 -599.13697 80.926094 -116.91002 -1761.427 -524.35658 0 73900 -524.36568 -524.36568 -281.78996 -417.75382 -187.9887 -239.62735 -524.36568 0 74000 -524.36752 -524.36752 40.790659 46.12386 50.457939 25.790178 -524.36752 0 74100 -524.36755 -524.36755 -6.4712219 -8.7927845 -6.1217995 -4.4990818 -524.36755 0 74200 -524.36756 -524.36756 0.33133614 1.0230842 -1.6570563 1.6279805 -524.36756 0 74300 -524.36756 -524.36756 -0.13237857 -0.18010423 -0.11144907 -0.10558242 -524.36756 0 74400 -524.36756 -524.36756 0.067599162 0.13298869 0.081784315 -0.011975516 -524.36756 0 74468 -524.36756 -524.36756 -0.023390753 -0.027741968 -0.017071307 -0.025358985 -524.36756 0 Loop time of 0.880836 on 1 procs for 590 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 = -524.35658046 -524.367563057 -524.367563057 Force two-norm initial, final = 1.45977 3.32175e-05 Force max component initial, final = 1.40067 2.20419e-05 Final line search alpha, max atom move = 1 2.20419e-05 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63979 | 0.63979 | 0.63979 | 0.0 | 72.63 Neigh | 0.13868 | 0.13868 | 0.13868 | 0.0 | 15.74 Comm | 0.038477 | 0.038477 | 0.038477 | 0.0 | 4.37 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.01 Modify | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 0.07 Other | | 0.06316 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 190 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 : 74468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74468 -524.50534 -524.50534 -781.97503 -178.31092 -130.25784 -2037.3563 -524.50534 0 74500 -524.51654 -524.51654 -28.187435 230.96765 -254.59326 -60.936692 -524.51654 0 74600 -524.51823 -524.51823 -2.8570101 -2.5237945 -12.283443 6.236207 -524.51823 0 74700 -524.51825 -524.51825 5.695395 8.5017743 0.46092916 8.1234814 -524.51825 0 74800 -524.51825 -524.51825 -1.8157764 3.3137267 -6.4289858 -2.33207 -524.51825 0 74900 -524.51825 -524.51825 -1.1172857 -2.3033182 0.35959845 -1.4081375 -524.51825 0 75000 -524.51825 -524.51825 -0.30155849 -0.28417101 1.0104751 -1.6309795 -524.51825 0 75100 -524.51825 -524.51825 -0.041059652 -0.044225973 -0.11255117 0.033598184 -524.51825 0 75140 -524.51825 -524.51825 -0.023691593 -0.036894472 -0.032237445 -0.0019428633 -524.51825 0 Loop time of 1.51537 on 1 procs for 672 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 = -524.505336531 -524.518251534 -524.518251534 Force two-norm initial, final = 1.68484 6.96555e-05 Force max component initial, final = 1.61904 2.92951e-05 Final line search alpha, max atom move = 1 2.92951e-05 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2203 | 1.2203 | 1.2203 | 0.0 | 80.53 Neigh | 0.10502 | 0.10502 | 0.10502 | 0.0 | 6.93 Comm | 0.024138 | 0.024138 | 0.024138 | 0.0 | 1.59 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.04 Other | | 0.1651 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 129 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 : 75140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75140 -524.66299 -524.66299 -787.59015 -337.64938 -100.23055 -1924.8905 -524.66299 0 75200 -524.67407 -524.67407 -200.24853 -440.14188 -125.27447 -35.329249 -524.67407 0 75300 -524.67436 -524.67436 4.3634629 3.6782484 12.198189 -2.7860492 -524.67436 0 75400 -524.67436 -524.67436 -0.032546051 -0.38426392 -0.087563507 0.37418927 -524.67436 0 75500 -524.67436 -524.67436 -0.0056305953 1.8451723e-05 -0.0035314403 -0.013378797 -524.67436 0 75598 -524.67436 -524.67436 -0.0040485884 -0.00026362716 -0.00194013 -0.009942008 -524.67436 0 Loop time of 1.05236 on 1 procs for 458 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 = -524.662986799 -524.674360132 -524.674360132 Force two-norm initial, final = 1.61239 1.54033e-05 Force max component initial, final = 1.5286 7.89556e-06 Final line search alpha, max atom move = 1 7.89556e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82738 | 0.82738 | 0.82738 | 0.0 | 78.62 Neigh | 0.11411 | 0.11411 | 0.11411 | 0.0 | 10.84 Comm | 0.016732 | 0.016732 | 0.016732 | 0.0 | 1.59 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00047731 | 0.00047731 | 0.00047731 | 0.0 | 0.05 Other | | 0.09358 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75598 -524.81558 -524.81558 -687.33162 -402.62893 -12.469569 -1646.8964 -524.81558 0 75600 -524.81604 -524.81604 -166.60835 -276.11793 -356.05502 132.34791 -524.81604 0 75700 -524.82372 -524.82372 11.171833 2.1397262 6.9249951 24.450778 -524.82372 0 75800 -524.82374 -524.82374 -1.8794081 -3.0425243 -3.3672999 0.77159995 -524.82374 0 75900 -524.82374 -524.82374 0.10937649 -0.83302385 0.72877231 0.43238101 -524.82374 0 76000 -524.82374 -524.82374 -0.22140555 -0.21448962 -0.33175949 -0.11796753 -524.82374 0 76065 -524.82374 -524.82374 -0.016753853 -0.015554348 -0.02947925 -0.0052279602 -524.82374 0 Loop time of 0.808236 on 1 procs for 467 steps with 116 atoms 66.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.815583256 -524.823743191 -524.823743191 Force two-norm initial, final = 1.4002 3.9592e-05 Force max component initial, final = 1.30701 2.33829e-05 Final line search alpha, max atom move = 1 2.33829e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63137 | 0.63137 | 0.63137 | 0.0 | 78.12 Neigh | 0.079448 | 0.079448 | 0.079448 | 0.0 | 9.83 Comm | 0.032575 | 0.032575 | 0.032575 | 0.0 | 4.03 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.06 Other | | 0.06429 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76065 -524.94634 -524.94634 -503.04091 -392.83737 151.1239 -1267.4092 -524.94634 0 76100 -524.9508 -524.9508 -18.443643 45.960702 -49.249256 -52.042373 -524.9508 0 76200 -524.95114 -524.95114 0.64824565 4.9706756 4.5205768 -7.5465155 -524.95114 0 76300 -524.95114 -524.95114 -0.5051988 0.85001211 -1.2833598 -1.0822487 -524.95114 0 76395 -524.95114 -524.95114 -0.013158952 0.0070049955 -0.0013370091 -0.045144843 -524.95114 0 Loop time of 0.576018 on 1 procs for 330 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 = -524.946340762 -524.951137456 -524.951137456 Force two-norm initial, final = 1.10358 6.69647e-05 Force max component initial, final = 1.00536 3.58135e-05 Final line search alpha, max atom move = 1 3.58135e-05 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47097 | 0.47097 | 0.47097 | 0.0 | 81.76 Neigh | 0.041239 | 0.041239 | 0.041239 | 0.0 | 7.16 Comm | 0.01324 | 0.01324 | 0.01324 | 0.0 | 2.30 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.01 Modify | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.07 Other | | 0.05011 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19551 ave 19551 max 19551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19551 Ave neighs/atom = 168.543 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76395 -525.04209 -525.04209 -325.82799 -420.28569 305.73619 -862.93448 -525.04209 0 76400 -525.04357 -525.04357 -15.027393 162.66584 247.86556 -455.61357 -525.04357 0 76500 -525.04434 -525.04434 -0.93188081 0.07245295 4.7064882 -7.5745835 -525.04434 0 76600 -525.04434 -525.04434 -1.7592964 -2.7978445 2.2744087 -4.7544535 -525.04434 0 76700 -525.04434 -525.04434 0.041201431 0.070592838 0.38995247 -0.33694102 -525.04434 0 76800 -525.04434 -525.04434 -0.0064690183 -0.023280881 0.0063465793 -0.0024727531 -525.04434 0 76852 -525.04434 -525.04434 -8.7333344e-05 -0.00036616997 -0.00029418057 0.00039835051 -525.04434 0 Loop time of 0.972643 on 1 procs for 457 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 = -525.042090119 -525.044338476 -525.044338476 Force two-norm initial, final = 0.827476 6.983e-07 Force max component initial, final = 0.684292 3.1591e-07 Final line search alpha, max atom move = 1 3.1591e-07 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77595 | 0.77595 | 0.77595 | 0.0 | 79.78 Neigh | 0.034343 | 0.034343 | 0.034343 | 0.0 | 3.53 Comm | 0.04284 | 0.04284 | 0.04284 | 0.0 | 4.40 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.05 Other | | 0.119 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19591 ave 19591 max 19591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19591 Ave neighs/atom = 168.888 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76852 -525.09643 -525.09643 -176.05121 -480.85119 422.79556 -470.09799 -525.09643 0 76900 -525.09712 -525.09712 -26.627748 -8.7694808 -31.447296 -39.666467 -525.09712 0 77000 -525.09715 -525.09715 -1.9410088 -1.4021392 -2.9177239 -1.5031634 -525.09715 0 77100 -525.09715 -525.09715 0.041282441 0.065311085 0.10654258 -0.048006342 -525.09715 0 77200 -525.09715 -525.09715 -0.0088903967 0.017507352 -0.063943987 0.019765445 -525.09715 0 77300 -525.09715 -525.09715 -0.0020420835 -0.00035522361 -0.0020863856 -0.0036846414 -525.09715 0 Loop time of 1.00744 on 1 procs for 448 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 = -525.096430065 -525.097154287 -525.097154287 Force two-norm initial, final = 0.640948 3.37738e-06 Force max component initial, final = 0.381233 2.92143e-06 Final line search alpha, max atom move = 1 2.92143e-06 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80367 | 0.80367 | 0.80367 | 0.0 | 79.77 Neigh | 0.038866 | 0.038866 | 0.038866 | 0.0 | 3.86 Comm | 0.027515 | 0.027515 | 0.027515 | 0.0 | 2.73 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.05 Other | | 0.1368 | | | 13.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77300 -525.10945 -525.10945 -48.399203 -532.78135 498.42952 -110.84578 -525.10945 0 77400 -525.10959 -525.10959 0.75567466 1.849383 0.96388187 -0.54624094 -525.10959 0 77500 -525.10959 -525.10959 0.22353267 0.35187159 0.072922331 0.24580411 -525.10959 0 77600 -525.10959 -525.10959 0.065346245 -0.0076539395 0.0069410122 0.19675166 -525.10959 0 77619 -525.10959 -525.10959 -0.073573836 -0.10894921 -0.11425907 0.002486769 -525.10959 0 Loop time of 0.67353 on 1 procs for 319 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 = -525.109449271 -525.109585461 -525.109585461 Force two-norm initial, final = 0.585681 0.000134024 Force max component initial, final = 0.422363 9.0554e-05 Final line search alpha, max atom move = 1 9.0554e-05 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55719 | 0.55719 | 0.55719 | 0.0 | 82.73 Neigh | 0.007447 | 0.007447 | 0.007447 | 0.0 | 1.11 Comm | 0.037841 | 0.037841 | 0.037841 | 0.0 | 5.62 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.01 Modify | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.05 Other | | 0.07067 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 77619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77619 -525.07955 -525.07955 97.242367 26.247695 2.1513354 263.32807 -525.07955 0 77700 -525.07975 -525.07975 -1.2026329 -5.3262331 2.9195163 -1.2011819 -525.07975 0 77800 -525.07975 -525.07975 -0.036473725 0.21090304 -0.10050565 -0.21981857 -525.07975 0 77900 -525.07975 -525.07975 -0.0013175572 0.0039764915 -0.012722553 0.0047933898 -525.07975 0 77930 -525.07975 -525.07975 -0.00043470327 0.0046923968 -0.0087934526 0.0027969461 -525.07975 0 Loop time of 0.657489 on 1 procs for 311 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 = -525.079546202 -525.079749942 -525.079749942 Force two-norm initial, final = 0.220351 8.24117e-06 Force max component initial, final = 0.208748 6.97134e-06 Final line search alpha, max atom move = 1 6.97134e-06 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58989 | 0.58989 | 0.58989 | 0.0 | 89.72 Neigh | 0.013541 | 0.013541 | 0.013541 | 0.0 | 2.06 Comm | 0.0096805 | 0.0096805 | 0.0096805 | 0.0 | 1.47 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.01 Modify | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.05 Other | | 0.04401 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77930 -525.05172 -525.05172 73.121407 -524.43368 502.24581 241.55209 -525.05172 0 78000 -525.05199 -525.05199 -4.8835113 -8.2688551 3.304813 -9.6864916 -525.05199 0 78100 -525.05199 -525.05199 0.93989349 -0.14800651 -0.73130552 3.6989925 -525.05199 0 78200 -525.05199 -525.05199 0.13731168 0.33122747 0.036989329 0.04371825 -525.05199 0 78300 -525.05199 -525.05199 -0.052822345 -0.060596744 -0.06456804 -0.03330225 -525.05199 0 78400 -525.05199 -525.05199 -0.0028179107 -0.0012286974 -0.00079467575 -0.0064303589 -525.05199 0 78500 -525.05199 -525.05199 -3.5879438e-06 -5.1274698e-06 -2.9541831e-06 -2.6821784e-06 -525.05199 0 78508 -525.05199 -525.05199 -7.0295221e-05 -3.1630631e-05 -0.0001012482 -7.8006831e-05 -525.05199 0 Loop time of 1.22971 on 1 procs for 578 steps with 116 atoms 46.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.051718979 -525.051990031 -525.051990031 Force two-norm initial, final = 0.609872 1.04555e-07 Force max component initial, final = 0.415757 8.02522e-08 Final line search alpha, max atom move = 1 8.02522e-08 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0823 | 1.0823 | 1.0823 | 0.0 | 88.01 Neigh | 0.028585 | 0.028585 | 0.028585 | 0.0 | 2.32 Comm | 0.052283 | 0.052283 | 0.052283 | 0.0 | 4.25 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.05 Other | | 0.06584 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 78508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78508 -524.99872 -524.99872 189.53952 -430.11908 511.01339 487.72425 -524.99872 0 78600 -524.99948 -524.99948 -7.2472743 -3.7912489 -8.4383435 -9.5122304 -524.99948 0 78700 -524.99948 -524.99948 -0.056464864 -0.19071155 0.11527117 -0.093954219 -524.99948 0 78800 -524.99948 -524.99948 -0.0016528459 0.009678307 -0.0040468488 -0.010589996 -524.99948 0 78821 -524.99948 -524.99948 0.032426095 0.047711706 0.00078295484 0.048783625 -524.99948 0 Loop time of 0.635863 on 1 procs for 313 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 = -524.998715026 -524.999479796 -524.999479796 Force two-norm initial, final = 0.667212 5.51061e-05 Force max component initial, final = 0.405135 3.86745e-05 Final line search alpha, max atom move = 1 3.86745e-05 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4866 | 0.4866 | 0.4866 | 0.0 | 76.53 Neigh | 0.066393 | 0.066393 | 0.066393 | 0.0 | 10.44 Comm | 0.024931 | 0.024931 | 0.024931 | 0.0 | 3.92 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.05 Other | | 0.05758 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78821 -524.93254 -524.93254 316.80313 -220.71897 496.12015 675.00821 -524.93254 0 78900 -524.93387 -524.93387 9.5353795 31.046696 24.497066 -26.937623 -524.93387 0 79000 -524.93388 -524.93388 0.34737529 0.67196782 0.90194762 -0.53178956 -524.93388 0 79100 -524.93388 -524.93388 -0.43913224 -1.2807705 0.071175353 -0.10780152 -524.93388 0 79200 -524.93388 -524.93388 1.0066476 0.9826493 0.27035929 1.7669342 -524.93388 0 79300 -524.93388 -524.93388 -0.080290303 -0.077675318 -0.036606528 -0.12658906 -524.93388 0 79349 -524.93388 -524.93388 0.0017447671 0.0024800847 0.00044914134 0.0023050754 -524.93388 0 Loop time of 0.999888 on 1 procs for 528 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 = -524.932541656 -524.933879438 -524.933879438 Force two-norm initial, final = 0.706936 3.88085e-06 Force max component initial, final = 0.53521 1.96709e-06 Final line search alpha, max atom move = 1 1.96709e-06 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86361 | 0.86361 | 0.86361 | 0.0 | 86.37 Neigh | 0.044644 | 0.044644 | 0.044644 | 0.0 | 4.46 Comm | 0.022794 | 0.022794 | 0.022794 | 0.0 | 2.28 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00047135 | 0.00047135 | 0.00047135 | 0.0 | 0.05 Other | | 0.06829 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79349 -524.86615 -524.86615 453.06824 91.897424 462.31821 804.98908 -524.86615 0 79400 -524.8679 -524.8679 0.79982193 51.453595 -70.781149 21.72702 -524.8679 0 79500 -524.86799 -524.86799 0.50682339 2.5980407 1.1254494 -2.2030199 -524.86799 0 79600 -524.86799 -524.86799 -0.98195212 -1.0682814 -1.0749576 -0.80261738 -524.86799 0 79660 -524.86799 -524.86799 0.022449946 0.066245867 -0.06473387 0.065837841 -524.86799 0 Loop time of 0.633014 on 1 procs for 311 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 = -524.866152282 -524.867989947 -524.867989947 Force two-norm initial, final = 0.764559 9.04008e-05 Force max component initial, final = 0.638392 5.25509e-05 Final line search alpha, max atom move = 1 5.25509e-05 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46327 | 0.46327 | 0.46327 | 0.0 | 73.18 Neigh | 0.06994 | 0.06994 | 0.06994 | 0.0 | 11.05 Comm | 0.057822 | 0.057822 | 0.057822 | 0.0 | 9.13 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.05 Other | | 0.04164 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79660 -524.81111 -524.81111 524.80077 331.04399 397.41893 845.93938 -524.81111 0 79700 -524.81299 -524.81299 -81.638539 -115.32987 -43.473639 -86.11211 -524.81299 0 79800 -524.81307 -524.81307 1.57855 1.3706569 1.6751923 1.689801 -524.81307 0 79900 -524.81307 -524.81307 0.27113086 -0.06677378 0.95107691 -0.070910555 -524.81307 0 80000 -524.81307 -524.81307 -0.14605123 -0.23821293 -0.061040293 -0.13890047 -524.81307 0 80035 -524.81307 -524.81307 0.021241804 0.032950776 0.0056372801 0.025137354 -524.81307 0 Loop time of 0.765306 on 1 procs for 375 steps with 116 atoms 48.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.811108364 -524.813073762 -524.813073762 Force two-norm initial, final = 0.809642 6.36235e-05 Force max component initial, final = 0.671056 2.61449e-05 Final line search alpha, max atom move = 1 2.61449e-05 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62052 | 0.62052 | 0.62052 | 0.0 | 81.08 Neigh | 0.066499 | 0.066499 | 0.066499 | 0.0 | 8.69 Comm | 0.011242 | 0.011242 | 0.011242 | 0.0 | 1.47 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.01 Modify | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.04 Other | | 0.06664 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 80035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80035 -524.7714 -524.7714 397.21082 168.56005 283.17539 739.89702 -524.7714 0 80100 -524.77272 -524.77272 -1.7676949 -3.3807863 -6.7192576 4.796959 -524.77272 0 80200 -524.77274 -524.77274 3.0365908 3.1589378 5.0413911 0.90944355 -524.77274 0 80300 -524.77274 -524.77274 -0.30488209 2.1589784 -2.779975 -0.29364971 -524.77274 0 80400 -524.77274 -524.77274 0.13549907 1.5961314 -0.26633247 -0.92330174 -524.77274 0 80500 -524.77274 -524.77274 -0.0042622516 0.072189355 -0.054721659 -0.030254451 -524.77274 0 80507 -524.77274 -524.77274 0.031654536 0.080051576 -0.032766273 0.047678304 -524.77274 0 Loop time of 0.997373 on 1 procs for 472 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 = -524.771396528 -524.772743597 -524.772743597 Force two-norm initial, final = 0.659703 8.44067e-05 Force max component initial, final = 0.587132 6.35375e-05 Final line search alpha, max atom move = 1 6.35375e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84433 | 0.84433 | 0.84433 | 0.0 | 84.66 Neigh | 0.063262 | 0.063262 | 0.063262 | 0.0 | 6.34 Comm | 0.014834 | 0.014834 | 0.014834 | 0.0 | 1.49 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.01 Modify | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.04 Other | | 0.07441 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80507 -524.74261 -524.74261 226.22879 -91.947282 173.78669 596.84697 -524.74261 0 80600 -524.74334 -524.74334 4.5800179 1.7727374 21.888419 -9.9211028 -524.74334 0 80700 -524.74334 -524.74334 0.034732949 -0.032014013 -0.30129807 0.43751093 -524.74334 0 80800 -524.74334 -524.74334 -0.035441682 -0.037006529 -0.048125608 -0.021192909 -524.74334 0 Loop time of 0.61415 on 1 procs for 293 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.742612273 -524.743341591 -524.743341591 Force two-norm initial, final = 0.507654 5.86807e-05 Force max component initial, final = 0.47374 3.82054e-05 Final line search alpha, max atom move = 1 3.82054e-05 Iterations, force evaluations = 293 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4911 | 0.4911 | 0.4911 | 0.0 | 79.96 Neigh | 0.064523 | 0.064523 | 0.064523 | 0.0 | 10.51 Comm | 0.016675 | 0.016675 | 0.016675 | 0.0 | 2.72 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.01 Modify | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.04 Other | | 0.04153 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 80800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80800 -524.72253 -524.72253 188.9226 -54.491668 92.585419 528.67405 -524.72253 0 80900 -524.723 -524.723 -1.5874874 -3.3402185 -8.0170161 6.5947724 -524.723 0 81000 -524.723 -524.723 -0.32476522 2.3210053 -0.12276799 -3.1725329 -524.723 0 81100 -524.723 -524.723 1.9830696 0.95115271 1.7449216 3.2531344 -524.723 0 81200 -524.723 -524.723 -0.029640792 -0.038294449 0.050533189 -0.10116112 -524.723 0 81277 -524.723 -524.723 -0.0014647915 -0.0043665105 -0.0019778103 0.0019499463 -524.723 0 Loop time of 1.01879 on 1 procs for 477 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.722525012 -524.723002692 -524.723002692 Force two-norm initial, final = 0.432662 1.17208e-05 Force max component initial, final = 0.419697 3.46704e-06 Final line search alpha, max atom move = 1 3.46704e-06 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80606 | 0.80606 | 0.80606 | 0.0 | 79.12 Neigh | 0.073341 | 0.073341 | 0.073341 | 0.0 | 7.20 Comm | 0.031242 | 0.031242 | 0.031242 | 0.0 | 3.07 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.01 Modify | 0.00046253 | 0.00046253 | 0.00046253 | 0.0 | 0.05 Other | | 0.1076 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81277 -524.71228 -524.71228 194.41826 74.007387 21.083506 488.16387 -524.71228 0 81300 -524.71255 -524.71255 -187.03593 -120.65825 -263.64155 -176.80799 -524.71255 0 81400 -524.71263 -524.71263 -3.361768 5.8819188 -8.529985 -7.4372378 -524.71263 0 81500 -524.71263 -524.71263 0.75353442 -0.14745355 1.4479459 0.96011094 -524.71263 0 81600 -524.71263 -524.71263 0.34709559 -0.22399436 0.48035616 0.78492496 -524.71263 0 81700 -524.71263 -524.71263 0.00039553502 0.0041544614 0.002580098 -0.0055479543 -524.71263 0 81800 -524.71263 -524.71263 -0.00016010072 -4.4458678e-05 -0.00020611317 -0.00022973033 -524.71263 0 81839 -524.71263 -524.71263 -6.5866077e-07 5.40738e-06 2.9875533e-07 -7.6821176e-06 -524.71263 0 Loop time of 1.16833 on 1 procs for 562 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 = -524.712275919 -524.712630696 -524.712630696 Force two-norm initial, final = 0.394706 1.37341e-08 Force max component initial, final = 0.387593 6.0992e-09 Final line search alpha, max atom move = 1 6.0992e-09 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.016 | 1.016 | 1.016 | 0.0 | 86.97 Neigh | 0.041727 | 0.041727 | 0.041727 | 0.0 | 3.57 Comm | 0.029835 | 0.029835 | 0.029835 | 0.0 | 2.55 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00049829 | 0.00049829 | 0.00049829 | 0.0 | 0.04 Other | | 0.08013 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 57 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81839 -524.71199 -524.71199 190.58433 174.17366 -47.813508 445.39285 -524.71199 0 81900 -524.71226 -524.71226 17.251916 16.330468 14.346016 21.079266 -524.71226 0 82000 -524.71228 -524.71228 -3.3304464 -0.90883207 -5.8683777 -3.2141294 -524.71228 0 82100 -524.71228 -524.71228 -2.6716368 -4.0479246 -1.7015256 -2.26546 -524.71228 0 82200 -524.71228 -524.71228 -0.90236129 -4.0624855 -0.72333811 2.0787398 -524.71228 0 82300 -524.71228 -524.71228 0.052383635 -0.055672682 0.11082241 0.10200118 -524.71228 0 82400 -524.71228 -524.71228 0.0010218124 0.00065657981 0.0012967581 0.0011120992 -524.71228 0 82500 -524.71228 -524.71228 0.00037734797 0.00051940169 0.0002847562 0.00032788602 -524.71228 0 82586 -524.71228 -524.71228 -7.1388863e-06 -2.0856857e-05 -2.3942623e-05 2.3382821e-05 -524.71228 0 Loop time of 1.48989 on 1 procs for 747 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 = -524.711993218 -524.71228024 -524.71228024 Force two-norm initial, final = 0.384247 3.31151e-08 Force max component initial, final = 0.353686 1.90172e-08 Final line search alpha, max atom move = 1 1.90172e-08 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2784 | 1.2784 | 1.2784 | 0.0 | 85.80 Neigh | 0.039365 | 0.039365 | 0.039365 | 0.0 | 2.64 Comm | 0.021567 | 0.021567 | 0.021567 | 0.0 | 1.45 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.01 Modify | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.05 Other | | 0.1497 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82586 -524.72254 -524.72254 69.311022 20.100982 -132.32062 320.15271 -524.72254 0 82600 -524.72271 -524.72271 -12.757535 -9.7068238 -15.535249 -13.030531 -524.72271 0 82700 -524.72276 -524.72276 1.9013219 -0.80457513 2.2757445 4.2327963 -524.72276 0 82800 -524.72276 -524.72276 -1.591411 -1.0998202 -1.3282656 -2.3461472 -524.72276 0 82900 -524.72276 -524.72276 -0.1030247 -0.024317825 -0.16521726 -0.11953902 -524.72276 0 83000 -524.72276 -524.72276 -0.0012327058 -0.00040836709 -0.00083934042 -0.0024504098 -524.72276 0 83100 -524.72276 -524.72276 -1.3572051e-05 1.6693958e-05 5.6602328e-05 -0.00011401244 -524.72276 0 83116 -524.72276 -524.72276 -1.8637442e-05 -3.8909711e-05 -5.3994491e-05 3.6991878e-05 -524.72276 0 Loop time of 1.0227 on 1 procs for 530 steps with 116 atoms 53.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.722539132 -524.722762771 -524.722762771 Force two-norm initial, final = 0.284966 6.07187e-08 Force max component initial, final = 0.25427 4.28888e-08 Final line search alpha, max atom move = 1 4.28888e-08 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81773 | 0.81773 | 0.81773 | 0.0 | 79.96 Neigh | 0.01469 | 0.01469 | 0.01469 | 0.0 | 1.44 Comm | 0.057096 | 0.057096 | 0.057096 | 0.0 | 5.58 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.01 Modify | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 0.05 Other | | 0.1325 | | | 12.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83116 -524.74711 -524.74711 -123.31322 -246.79807 -236.07242 112.93084 -524.74711 0 83200 -524.74751 -524.74751 2.7935636 2.5606755 0.52658354 5.2934319 -524.74751 0 83300 -524.74751 -524.74751 -0.082062892 0.16629417 -0.054273235 -0.35820961 -524.74751 0 83400 -524.74751 -524.74751 -0.03664325 -0.15808066 -0.10677497 0.15492588 -524.74751 0 83500 -524.74751 -524.74751 -0.00084056467 -0.0037477067 -0.010487161 0.011713174 -524.74751 0 83575 -524.74751 -524.74751 -5.6585297e-06 -3.9858651e-05 6.2933475e-05 -4.0050413e-05 -524.74751 0 Loop time of 1.09411 on 1 procs for 459 steps with 116 atoms 45.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.747111868 -524.74750988 -524.74750988 Force two-norm initial, final = 0.308218 1.14976e-07 Force max component initial, final = 0.196021 4.99835e-08 Final line search alpha, max atom move = 1 4.99835e-08 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95051 | 0.95051 | 0.95051 | 0.0 | 86.88 Neigh | 0.0067062 | 0.0067062 | 0.0067062 | 0.0 | 0.61 Comm | 0.047654 | 0.047654 | 0.047654 | 0.0 | 4.36 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.05 Other | | 0.08868 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83575 -524.78631 -524.78631 -198.76928 -223.76764 -316.33957 -56.200631 -524.78631 0 83600 -524.78691 -524.78691 19.281817 23.698706 49.901128 -15.754385 -524.78691 0 83700 -524.78692 -524.78692 -1.1735266 -1.2541015 0.30399803 -2.5704764 -524.78692 0 83800 -524.78692 -524.78692 0.23087886 0.39303891 -0.25999347 0.55959114 -524.78692 0 83900 -524.78692 -524.78692 -0.054483273 -0.14508457 0.18038111 -0.19874636 -524.78692 0 84000 -524.78692 -524.78692 0.0016768016 0.0020308069 0.0025854599 0.00041413808 -524.78692 0 84063 -524.78692 -524.78692 -7.7717942e-06 -7.8239343e-06 -1.0763673e-05 -4.7277749e-06 -524.78692 0 Loop time of 1.31753 on 1 procs for 488 steps with 116 atoms 40.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.786307281 -524.786920402 -524.786920402 Force two-norm initial, final = 0.339635 5.4426e-08 Force max component initial, final = 0.251233 1.0027e-08 Final line search alpha, max atom move = 1 1.0027e-08 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0497 | 1.0497 | 1.0497 | 0.0 | 79.67 Neigh | 0.022892 | 0.022892 | 0.022892 | 0.0 | 1.74 Comm | 0.05801 | 0.05801 | 0.05801 | 0.0 | 4.40 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.04 Other | | 0.1863 | | | 14.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84063 -524.83285 -524.83285 -153.11469 37.886394 -357.13236 -140.0981 -524.83285 0 84100 -524.83341 -524.83341 -31.353422 -23.112374 -65.896265 -5.0516265 -524.83341 0 84200 -524.83342 -524.83342 -0.17438751 -0.11851877 -0.21896677 -0.18567699 -524.83342 0 84300 -524.83342 -524.83342 0.078005371 0.11733156 0.16326993 -0.046585373 -524.83342 0 84304 -524.83342 -524.83342 0.0704633 0.11275569 0.13374714 -0.035112925 -524.83342 0 Loop time of 0.49905 on 1 procs for 241 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 = -524.83284522 -524.833418542 -524.833418542 Force two-norm initial, final = 0.331436 0.0001423 Force max component initial, final = 0.283588 0.000106204 Final line search alpha, max atom move = 1 0.000106204 Iterations, force evaluations = 241 482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41814 | 0.41814 | 0.41814 | 0.0 | 83.79 Neigh | 0.007127 | 0.007127 | 0.007127 | 0.0 | 1.43 Comm | 0.0073113 | 0.0073113 | 0.0073113 | 0.0 | 1.47 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.05 Other | | 0.06616 | | | 13.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84304 -524.87533 -524.87533 -89.339318 265.79369 -374.96901 -158.84263 -524.87533 0 84400 -524.87573 -524.87573 -0.098039529 1.9881299 -3.0893377 0.80708922 -524.87573 0 84500 -524.87573 -524.87573 -0.43235885 -1.9638489 0.063788282 0.60298405 -524.87573 0 84600 -524.87573 -524.87573 -0.38578131 -0.29563618 0.12823469 -0.98994244 -524.87573 0 84700 -524.87573 -524.87573 0.04154562 -0.00024762149 0.1250302 -0.00014572391 -524.87573 0 84766 -524.87573 -524.87573 0.0052269717 0.0066147453 0.002362403 0.0067037669 -524.87573 0 Loop time of 1.26438 on 1 procs for 462 steps with 116 atoms 40.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.875334122 -524.875734387 -524.875734387 Force two-norm initial, final = 0.398795 8.88327e-06 Force max component initial, final = 0.297718 5.32259e-06 Final line search alpha, max atom move = 1 5.32259e-06 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1404 | 1.1404 | 1.1404 | 0.0 | 90.19 Neigh | 0.054429 | 0.054429 | 0.054429 | 0.0 | 4.30 Comm | 0.01496 | 0.01496 | 0.01496 | 0.0 | 1.18 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.04 Other | | 0.05401 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 34 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84766 -524.90259 -524.90259 -38.157412 384.99584 -374.29407 -125.174 -524.90259 0 84800 -524.90277 -524.90277 3.597865 12.190923 -1.8867671 0.48943949 -524.90277 0 84900 -524.90278 -524.90278 -1.0496863 -0.71984472 -0.31395174 -2.1152624 -524.90278 0 85000 -524.90278 -524.90278 -0.19579665 0.11511522 -0.4694813 -0.23302387 -524.90278 0 85100 -524.90278 -524.90278 -0.047009863 -0.034797021 -0.089958324 -0.016274245 -524.90278 0 85131 -524.90278 -524.90278 -0.00020008198 0.0010240242 -0.00058909385 -0.0010351763 -524.90278 0 Loop time of 0.87555 on 1 procs for 365 steps with 116 atoms 45.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.902587663 -524.902777536 -524.902777536 Force two-norm initial, final = 0.441644 3.57351e-06 Force max component initial, final = 0.305657 8.21864e-07 Final line search alpha, max atom move = 1 8.21864e-07 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72759 | 0.72759 | 0.72759 | 0.0 | 83.10 Neigh | 0.012289 | 0.012289 | 0.012289 | 0.0 | 1.40 Comm | 0.029928 | 0.029928 | 0.029928 | 0.0 | 3.42 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.04 Other | | 0.1053 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 85131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85131 -524.90526 -524.90526 3.2707411 407.89729 -352.18063 -45.904445 -524.90526 0 85200 -524.90532 -524.90532 0.52664679 -0.41581468 -0.55038429 2.5461393 -524.90532 0 85300 -524.90532 -524.90532 0.00054789294 0.0012809505 0.0042156175 -0.0038528891 -524.90532 0 85329 -524.90532 -524.90532 0.0015278541 -0.0065677283 0.0058411077 0.0053101829 -524.90532 0 Loop time of 0.412942 on 1 procs for 198 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 = -524.905263423 -524.905322438 -524.905322438 Force two-norm initial, final = 0.42941 9.07219e-06 Force max component initial, final = 0.323829 5.21309e-06 Final line search alpha, max atom move = 1 5.21309e-06 Iterations, force evaluations = 198 396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35806 | 0.35806 | 0.35806 | 0.0 | 86.71 Neigh | 0.014668 | 0.014668 | 0.014668 | 0.0 | 3.55 Comm | 0.0056694 | 0.0056694 | 0.0056694 | 0.0 | 1.37 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.05 Other | | 0.03431 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 85329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85329 -524.878 -524.878 44.923423 373.8651 -304.01464 64.919802 -524.878 0 85400 -524.87817 -524.87817 0.47940612 -0.58857896 0.33108606 1.6957113 -524.87817 0 85500 -524.87817 -524.87817 -0.081903308 0.017116193 -0.26982719 0.0070010743 -524.87817 0 85600 -524.87817 -524.87817 -0.034939777 0.0066661457 -0.034381277 -0.077104198 -524.87817 0 85696 -524.87817 -524.87817 -0.0064980707 -0.00713529 -0.0072188901 -0.0051400319 -524.87817 0 Loop time of 1.09936 on 1 procs for 367 steps with 116 atoms 33.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.877998777 -524.878172253 -524.878172253 Force two-norm initial, final = 0.39109 1.16335e-05 Force max component initial, final = 0.29681 5.73213e-06 Final line search alpha, max atom move = 1 5.73213e-06 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90146 | 0.90146 | 0.90146 | 0.0 | 82.00 Neigh | 0.0040278 | 0.0040278 | 0.0040278 | 0.0 | 0.37 Comm | 0.0204 | 0.0204 | 0.0204 | 0.0 | 1.86 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.03 Other | | 0.1731 | | | 15.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85696 -524.81973 -524.81973 107.89444 327.46885 -226.06085 222.2753 -524.81973 0 85700 -524.82029 -524.82029 -320.57503 -139.00647 -516.63554 -306.0831 -524.82029 0 85800 -524.82047 -524.82047 -5.8392813 -6.335976 -8.3862125 -2.7956555 -524.82047 0 85900 -524.82047 -524.82047 0.3648033 0.4335809 0.66187942 -0.0010504168 -524.82047 0 86000 -524.82047 -524.82047 0.11915876 0.048677826 0.0083054135 0.30049304 -524.82047 0 86100 -524.82047 -524.82047 1.4570555e-05 -7.6986421e-05 0.00011367693 7.0211513e-06 -524.82047 0 86200 -524.82047 -524.82047 -7.165084e-09 -2.1237279e-06 4.7473952e-06 -2.6451625e-06 -524.82047 0 86257 -524.82047 -524.82047 4.9253566e-08 -3.9919424e-08 5.9392895e-08 1.2828723e-07 -524.82047 0 Loop time of 1.47865 on 1 procs for 561 steps with 116 atoms 38.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.819729043 -524.820471871 -524.820471871 Force two-norm initial, final = 0.387526 1.17535e-10 Force max component initial, final = 0.259986 1.01851e-10 Final line search alpha, max atom move = 1 1.01851e-10 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2313 | 1.2313 | 1.2313 | 0.0 | 83.27 Neigh | 0.035389 | 0.035389 | 0.035389 | 0.0 | 2.39 Comm | 0.081695 | 0.081695 | 0.081695 | 0.0 | 5.52 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.04 Other | | 0.1297 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86257 -524.73351 -524.73351 191.67322 291.27636 -123.4338 407.17708 -524.73351 0 86300 -524.73536 -524.73536 1.535736 -22.457934 -64.971265 92.036407 -524.73536 0 86400 -524.7354 -524.7354 -2.1673314 5.093859 -5.5498506 -6.0460024 -524.7354 0 86500 -524.7354 -524.7354 2.2933839 4.457177 0.69034561 1.732629 -524.7354 0 86600 -524.7354 -524.7354 -1.084004 0.61856525 -1.4925532 -2.3780241 -524.7354 0 86693 -524.7354 -524.7354 0.0032371417 -0.01299705 0.0042426016 0.018465873 -524.7354 0 Loop time of 1.18418 on 1 procs for 436 steps with 116 atoms 39.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.733512218 -524.7354033 -524.7354033 Force two-norm initial, final = 0.46337 1.88334e-05 Force max component initial, final = 0.323302 1.46622e-05 Final line search alpha, max atom move = 1 1.46622e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93962 | 0.93962 | 0.93962 | 0.0 | 79.35 Neigh | 0.084504 | 0.084504 | 0.084504 | 0.0 | 7.14 Comm | 0.066261 | 0.066261 | 0.066261 | 0.0 | 5.60 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.01 Modify | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.04 Other | | 0.09327 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 74 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 : 86693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86693 -524.62616 -524.62616 280.08504 254.02513 -21.53762 607.76762 -524.62616 0 86700 -524.62869 -524.62869 -23.2562 -136.04833 19.579268 46.70046 -524.62869 0 86800 -524.62961 -524.62961 -5.72478 -7.2158475 -0.38231313 -9.5761795 -524.62961 0 86900 -524.62963 -524.62963 0.23205556 -0.20928792 -0.83243843 1.737893 -524.62963 0 87000 -524.62963 -524.62963 0.67185266 1.740107 0.23781409 0.037636874 -524.62963 0 87100 -524.62963 -524.62963 -0.026021428 -0.042751552 -0.028199988 -0.0071127435 -524.62963 0 87200 -524.62963 -524.62963 -0.00080951271 -0.0060645638 0.0081722415 -0.0045362158 -524.62963 0 87263 -524.62963 -524.62963 5.9299863e-05 0.0002575131 -3.2887922e-05 -4.6725591e-05 -524.62963 0 Loop time of 1.67135 on 1 procs for 570 steps with 116 atoms 38.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.62616099 -524.629631614 -524.629631614 Force two-norm initial, final = 0.596991 2.39069e-07 Force max component initial, final = 0.482669 2.04564e-07 Final line search alpha, max atom move = 1 2.04564e-07 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3913 | 1.3913 | 1.3913 | 0.0 | 83.24 Neigh | 0.12159 | 0.12159 | 0.12159 | 0.0 | 7.28 Comm | 0.020101 | 0.020101 | 0.020101 | 0.0 | 1.20 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.012488 | 0.012488 | 0.012488 | 0.0 | 0.75 Other | | 0.1258 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87263 -524.50563 -524.50563 302.56867 128.66456 15.584953 763.45649 -524.50563 0 87300 -524.51023 -524.51023 33.538434 59.172053 -59.335259 100.77851 -524.51023 0 87400 -524.51046 -524.51046 4.7787374 4.7572018 4.6893568 4.8896537 -524.51046 0 87500 -524.51046 -524.51046 4.0592206 3.3468859 3.5192639 5.3115119 -524.51046 0 87600 -524.51046 -524.51046 -0.011509145 -0.014425238 0.0047912114 -0.024893409 -524.51046 0 87700 -524.51046 -524.51046 0.00017683843 0.0017999054 -0.00069156347 -0.00057782661 -524.51046 0 87745 -524.51046 -524.51046 -1.1437836e-05 -1.1945295e-05 -1.2455656e-05 -9.9125564e-06 -524.51046 0 Loop time of 1.52754 on 1 procs for 482 steps with 116 atoms 35.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.505626112 -524.510460895 -524.510460895 Force two-norm initial, final = 0.699272 1.61725e-08 Force max component initial, final = 0.606495 9.898e-09 Final line search alpha, max atom move = 1 9.898e-09 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2356 | 1.2356 | 1.2356 | 0.0 | 80.89 Neigh | 0.066308 | 0.066308 | 0.066308 | 0.0 | 4.34 Comm | 0.085289 | 0.085289 | 0.085289 | 0.0 | 5.58 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.03 Other | | 0.1398 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 87745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87745 -524.37819 -524.37819 338.8739 33.600329 75.114352 907.90703 -524.37819 0 87800 -524.38396 -524.38396 -3.3673223 -16.033906 31.939468 -26.007529 -524.38396 0 87900 -524.38409 -524.38409 5.5302325 4.6161186 5.7316302 6.2429486 -524.38409 0 88000 -524.3841 -524.3841 0.32969913 3.3691675 0.41071255 -2.7907827 -524.3841 0 88100 -524.3841 -524.3841 0.22218834 0.20017607 0.24641518 0.21997377 -524.3841 0 88149 -524.3841 -524.3841 -0.021019964 -0.059130318 -0.039478279 0.035548706 -524.3841 0 Loop time of 1.3284 on 1 procs for 404 steps with 116 atoms 34.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.378190396 -524.384096424 -524.384096424 Force two-norm initial, final = 0.809096 9.20794e-05 Force max component initial, final = 0.721497 4.70134e-05 Final line search alpha, max atom move = 1 4.70134e-05 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0462 | 1.0462 | 1.0462 | 0.0 | 78.76 Neigh | 0.088464 | 0.088464 | 0.088464 | 0.0 | 6.66 Comm | 0.050219 | 0.050219 | 0.050219 | 0.0 | 3.78 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.01 Modify | 0.024376 | 0.024376 | 0.024376 | 0.0 | 1.84 Other | | 0.119 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 88149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88149 -524.25077 -524.25077 278.61671 -143.52037 62.089756 917.28075 -524.25077 0 88200 -524.25663 -524.25663 -20.865829 -8.677088 -41.046214 -12.874184 -524.25663 0 88300 -524.25697 -524.25697 -0.85607494 3.6430232 -0.71956739 -5.4916806 -524.25697 0 88400 -524.25697 -524.25697 0.10858055 -0.20123318 0.54855509 -0.021580252 -524.25697 0 88455 -524.25697 -524.25697 -0.044557103 -0.072104815 0.048667777 -0.11023427 -524.25697 0 Loop time of 0.83905 on 1 procs for 306 steps with 116 atoms 43.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.250767359 -524.256967702 -524.256967702 Force two-norm initial, final = 0.823139 0.00014428 Force max component initial, final = 0.729254 8.76347e-05 Final line search alpha, max atom move = 1 8.76347e-05 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68718 | 0.68718 | 0.68718 | 0.0 | 81.90 Neigh | 0.076194 | 0.076194 | 0.076194 | 0.0 | 9.08 Comm | 0.027939 | 0.027939 | 0.027939 | 0.0 | 3.33 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.01 Modify | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.04 Other | | 0.04731 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88455 -524.12595 -524.12595 241.82949 -265.97217 76.241266 915.21938 -524.12595 0 88500 -524.13138 -524.13138 -112.549 -22.56425 -171.07865 -144.00411 -524.13138 0 88600 -524.13169 -524.13169 1.2687075 -0.86041005 2.1191159 2.5474166 -524.13169 0 88700 -524.1317 -524.1317 -0.69904522 -1.6507673 -0.1587937 -0.28757466 -524.1317 0 88800 -524.1317 -524.1317 -0.0062884153 0.226757 -0.45656368 0.21094144 -524.1317 0 88900 -524.1317 -524.1317 -0.043143353 -0.0055148751 -0.054492563 -0.069422621 -524.1317 0 89000 -524.1317 -524.1317 -0.0053085609 -0.0077502893 -0.0041144727 -0.0040609205 -524.1317 0 89008 -524.1317 -524.1317 0.00024765945 -0.0003240886 0.0026248943 -0.0015578274 -524.1317 0 Loop time of 1.3869 on 1 procs for 553 steps with 116 atoms 44.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.125948637 -524.131697835 -524.131697835 Force two-norm initial, final = 0.83446 2.74527e-06 Force max component initial, final = 0.727922 2.08833e-06 Final line search alpha, max atom move = 1 2.08833e-06 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1604 | 1.1604 | 1.1604 | 0.0 | 83.67 Neigh | 0.078242 | 0.078242 | 0.078242 | 0.0 | 5.64 Comm | 0.063695 | 0.063695 | 0.063695 | 0.0 | 4.59 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.04 Other | | 0.08378 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89008 -524.00733 -524.00733 246.78736 -236.90211 89.078599 888.1856 -524.00733 0 89100 -524.01255 -524.01255 20.3742 -21.532046 65.878484 16.776164 -524.01255 0 89200 -524.01263 -524.01263 3.5625137 1.2613878 5.6777166 3.7484368 -524.01263 0 89300 -524.01263 -524.01263 -0.47764138 0.14158345 0.31621997 -1.8907276 -524.01263 0 89400 -524.01263 -524.01263 0.026160069 0.0029149536 0.050445374 0.025119879 -524.01263 0 89500 -524.01263 -524.01263 -0.021110827 -0.024863278 -0.019373261 -0.019095942 -524.01263 0 89538 -524.01263 -524.01263 -0.0013387483 -0.00071572276 0.00025432413 -0.0035548461 -524.01263 0 Loop time of 1.72414 on 1 procs for 530 steps with 116 atoms 36.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.007330585 -524.012630564 -524.012630564 Force two-norm initial, final = 0.803122 5.34304e-06 Force max component initial, final = 0.7067 2.82833e-06 Final line search alpha, max atom move = 1 2.82833e-06 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4383 | 1.4383 | 1.4383 | 0.0 | 83.42 Neigh | 0.13103 | 0.13103 | 0.13103 | 0.0 | 7.60 Comm | 0.031867 | 0.031867 | 0.031867 | 0.0 | 1.85 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.01 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.04 Other | | 0.1222 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 116 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89538 -523.89971 -523.89971 246.0279 -159.14899 73.546464 823.68623 -523.89971 0 89600 -523.90414 -523.90414 10.347038 11.838499 9.2440531 9.9585632 -523.90414 0 89700 -523.90425 -523.90425 -1.6413536 -2.504927 -2.9526371 0.53350323 -523.90425 0 89800 -523.90425 -523.90425 -0.026892064 0.095612775 -0.099928722 -0.076360245 -523.90425 0 89900 -523.90425 -523.90425 0.061677265 0.5750199 -0.39541981 0.0054317029 -523.90425 0 90000 -523.90425 -523.90425 6.2594716e-05 -0.0010898719 -8.1160331e-05 0.0013588164 -523.90425 0 90100 -523.90425 -523.90425 -2.1515286e-07 4.6873448e-05 -5.3044719e-05 5.5258131e-06 -523.90425 0 90108 -523.90425 -523.90425 1.2137443e-05 -0.00010720094 -7.042879e-05 0.00021404206 -523.90425 0 Loop time of 1.72077 on 1 procs for 570 steps with 116 atoms 38.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.899707928 -523.904253205 -523.904253205 Force two-norm initial, final = 0.731886 1.99297e-07 Force max component initial, final = 0.655647 1.7037e-07 Final line search alpha, max atom move = 1 1.7037e-07 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.376 | 1.376 | 1.376 | 0.0 | 79.96 Neigh | 0.11905 | 0.11905 | 0.11905 | 0.0 | 6.92 Comm | 0.051831 | 0.051831 | 0.051831 | 0.0 | 3.01 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.04 Other | | 0.1732 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90108 -523.80685 -523.80685 273.56184 -20.234559 84.310884 756.60918 -523.80685 0 90200 -523.8107 -523.8107 -2.9007528 -2.2290942 0.1452239 -6.6183882 -523.8107 0 90300 -523.81072 -523.81072 1.2062814 1.7312962 0.11911767 1.7684304 -523.81072 0 90400 -523.81072 -523.81072 0.94576035 0.70033066 0.77678374 1.3601666 -523.81072 0 90500 -523.81072 -523.81072 -0.27623648 0.33745144 -1.7506421 0.58448119 -523.81072 0 90600 -523.81072 -523.81072 -0.01255996 0.025840866 -0.028290976 -0.035229769 -523.81072 0 90619 -523.81072 -523.81072 0.0078381574 0.015527241 0.0010578566 0.0069293744 -523.81072 0 Loop time of 1.57262 on 1 procs for 511 steps with 116 atoms 37.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.80684854 -523.81072328 -523.81072328 Force two-norm initial, final = 0.660478 1.53247e-05 Force max component initial, final = 0.6025 1.23703e-05 Final line search alpha, max atom move = 1 1.23703e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2488 | 1.2488 | 1.2488 | 0.0 | 79.41 Neigh | 0.12398 | 0.12398 | 0.12398 | 0.0 | 7.88 Comm | 0.018011 | 0.018011 | 0.018011 | 0.0 | 1.15 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.03 Other | | 0.1811 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 68 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90619 -523.73333 -523.73333 335.81476 184.56422 121.80462 701.07545 -523.73333 0 90700 -523.73663 -523.73663 -94.960394 -55.474472 22.568743 -251.97545 -523.73663 0 90800 -523.7367 -523.7367 -0.50594279 0.86649899 -0.57773326 -1.8065941 -523.7367 0 90900 -523.7367 -523.7367 -0.32717996 -0.32292659 -0.38633248 -0.27228081 -523.7367 0 91000 -523.7367 -523.7367 0.0051358038 -0.05027346 -0.004601284 0.070282155 -523.7367 0 91037 -523.7367 -523.7367 -0.0002232237 0.00055849742 -0.00048915295 -0.00073901558 -523.7367 0 Loop time of 1.17455 on 1 procs for 418 steps with 116 atoms 40.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.733330011 -523.736700681 -523.736700681 Force two-norm initial, final = 0.629347 5.5886e-06 Force max component initial, final = 0.558521 1.34152e-06 Final line search alpha, max atom move = 1 1.34152e-06 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96524 | 0.96524 | 0.96524 | 0.0 | 82.18 Neigh | 0.075194 | 0.075194 | 0.075194 | 0.0 | 6.40 Comm | 0.014819 | 0.014819 | 0.014819 | 0.0 | 1.26 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00045967 | 0.00045967 | 0.00045967 | 0.0 | 0.04 Other | | 0.1188 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 67 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91037 -523.68339 -523.68339 375.43207 358.95441 142.39852 624.94328 -523.68339 0 91100 -523.68595 -523.68595 -175.86603 -168.05257 -96.576271 -262.96924 -523.68595 0 91200 -523.6861 -523.6861 3.51544 8.7547329 1.7338739 0.057713286 -523.6861 0 91300 -523.6861 -523.6861 -0.17712164 -0.52811867 -0.39151816 0.38827191 -523.6861 0 91400 -523.6861 -523.6861 0.074378054 1.4496692 -0.11548884 -1.1110462 -523.6861 0 91500 -523.6861 -523.6861 0.00025122863 0.00023912093 0.00040957719 0.00010498775 -523.6861 0 91600 -523.6861 -523.6861 -9.5257752e-07 -8.0168272e-07 -1.5352369e-06 -5.2081296e-07 -523.6861 0 91647 -523.6861 -523.6861 -2.1959569e-08 -2.3833959e-07 1.3432622e-07 3.8134661e-08 -523.6861 0 Loop time of 1.30829 on 1 procs for 610 steps with 116 atoms 45.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.683389506 -523.686102205 -523.686102205 Force two-norm initial, final = 0.616149 2.90576e-10 Force max component initial, final = 0.498114 1.90047e-10 Final line search alpha, max atom move = 1 1.90047e-10 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1485 | 1.1485 | 1.1485 | 0.0 | 87.79 Neigh | 0.038172 | 0.038172 | 0.038172 | 0.0 | 2.92 Comm | 0.021494 | 0.021494 | 0.021494 | 0.0 | 1.64 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.04 Other | | 0.09941 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91647 -523.65612 -523.65612 252.59035 204.81229 118.35038 434.60839 -523.65612 0 91700 -523.65727 -523.65727 -55.083342 -46.046842 -27.580236 -91.622949 -523.65727 0 91800 -523.65741 -523.65741 -2.9385762 0.77481949 1.5043935 -11.094942 -523.65741 0 91900 -523.65742 -523.65742 2.8669285 5.4438453 0.5315737 2.6253666 -523.65742 0 92000 -523.65742 -523.65742 -1.9827738 4.8307014 -5.4788485 -5.3001744 -523.65742 0 92100 -523.65742 -523.65742 -0.022274306 -0.037640549 -0.0019485661 -0.027233802 -523.65742 0 92177 -523.65742 -523.65742 0.010693977 0.022427877 0.011360704 -0.0017066515 -523.65742 0 Loop time of 1.1989 on 1 procs for 530 steps with 116 atoms 47.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.656115859 -523.657417353 -523.657417353 Force two-norm initial, final = 0.413865 2.39073e-05 Force max component initial, final = 0.346587 1.78913e-05 Final line search alpha, max atom move = 1 1.78913e-05 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95687 | 0.95687 | 0.95687 | 0.0 | 79.81 Neigh | 0.10189 | 0.10189 | 0.10189 | 0.0 | 8.50 Comm | 0.030089 | 0.030089 | 0.030089 | 0.0 | 2.51 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.05 Other | | 0.1094 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 77 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 : 92177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92177 -523.64347 -523.64347 93.294472 15.994038 43.650517 220.23886 -523.64347 0 92200 -523.6437 -523.6437 -60.484604 -143.40716 -17.034034 -21.012615 -523.6437 0 92300 -523.64378 -523.64378 -2.3915805 -2.4433756 -11.835047 7.103681 -523.64378 0 92400 -523.64379 -523.64379 -3.2845278 1.1916545 -3.8883567 -7.1568812 -523.64379 0 92500 -523.64379 -523.64379 1.5140766 2.6145951 1.9655183 -0.037883637 -523.64379 0 92600 -523.64379 -523.64379 -0.0067310928 -0.11788087 0.044403455 0.053284136 -523.64379 0 92700 -523.64379 -523.64379 -0.011387895 -0.045371309 0.019450096 -0.0082424718 -523.64379 0 92740 -523.64379 -523.64379 -0.011280365 -0.0055122919 -0.01830715 -0.010021652 -523.64379 0 Loop time of 1.1945 on 1 procs for 563 steps with 116 atoms 45.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.643473212 -523.643787846 -523.643787846 Force two-norm initial, final = 0.188294 1.74714e-05 Force max component initial, final = 0.175698 1.46072e-05 Final line search alpha, max atom move = 1 1.46072e-05 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9961 | 0.9961 | 0.9961 | 0.0 | 83.39 Neigh | 0.047486 | 0.047486 | 0.047486 | 0.0 | 3.98 Comm | 0.031894 | 0.031894 | 0.031894 | 0.0 | 2.67 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.01 Modify | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.04 Other | | 0.1184 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92740 -523.64261 -523.64261 19.991181 29.517495 -22.139177 52.595225 -523.64261 0 92800 -523.64262 -523.64262 6.0033694 4.4691081 10.585526 2.9554745 -523.64262 0 92900 -523.64262 -523.64262 -1.1497732 -1.7296689 -0.51437383 -1.2052769 -523.64262 0 93000 -523.64262 -523.64262 -0.20760882 -0.059246503 -0.31306455 -0.25051541 -523.64262 0 93100 -523.64262 -523.64262 -0.0035157609 0.0010533377 -0.0012282067 -0.010372414 -523.64262 0 93190 -523.64262 -523.64262 -0.0016156964 -0.0014091508 -0.0021774275 -0.0012605108 -523.64262 0 Loop time of 0.818689 on 1 procs for 450 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 = -523.642611815 -523.642622716 -523.642622716 Force two-norm initial, final = 0.0517935 2.70249e-06 Force max component initial, final = 0.0419656 1.73745e-06 Final line search alpha, max atom move = 1 1.73745e-06 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63164 | 0.63164 | 0.63164 | 0.0 | 77.15 Neigh | 0.019932 | 0.019932 | 0.019932 | 0.0 | 2.43 Comm | 0.032327 | 0.032327 | 0.032327 | 0.0 | 3.95 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.05 Other | | 0.1343 | | | 16.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93190 -523.65348 -523.65348 -58.227709 43.85472 -74.846407 -143.69144 -523.65348 0 93200 -523.65357 -523.65357 -16.00796 6.8682829 0.68591077 -55.578074 -523.65357 0 93300 -523.65364 -523.65364 -0.43512579 -4.8748663 -2.3095759 5.8790648 -523.65364 0 93400 -523.65364 -523.65364 -0.99574397 -1.1256829 -1.086492 -0.77505708 -523.65364 0 93500 -523.65364 -523.65364 -0.61697581 -0.76666679 -0.93448987 -0.14977078 -523.65364 0 93600 -523.65364 -523.65364 0.0055540129 0.029560365 -0.0032357023 -0.009662624 -523.65364 0 93601 -523.65364 -523.65364 0.00027028304 -0.035779115 0.019400968 0.017188997 -523.65364 0 Loop time of 0.851399 on 1 procs for 411 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 = -523.653482543 -523.653644105 -523.653644105 Force two-norm initial, final = 0.140331 4.53237e-05 Force max component initial, final = 0.114655 2.85448e-05 Final line search alpha, max atom move = 1 2.85448e-05 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72856 | 0.72856 | 0.72856 | 0.0 | 85.57 Neigh | 0.02327 | 0.02327 | 0.02327 | 0.0 | 2.73 Comm | 0.036587 | 0.036587 | 0.036587 | 0.0 | 4.30 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.05 Other | | 0.06251 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93601 -523.67746 -523.67746 -206.90299 -61.165934 -148.37255 -411.17048 -523.67746 0 93700 -523.67852 -523.67852 -18.163513 -15.014647 -23.32506 -16.150831 -523.67852 0 93800 -523.67853 -523.67853 0.033085739 0.14466596 -0.36421181 0.31880306 -523.67853 0 93877 -523.67853 -523.67853 0.052544514 0.053860594 0.015169293 0.088603653 -523.67853 0 Loop time of 0.803154 on 1 procs for 276 steps with 116 atoms 35.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.677461887 -523.678531892 -523.678531892 Force two-norm initial, final = 0.366989 9.31975e-05 Force max component initial, final = 0.328044 7.06884e-05 Final line search alpha, max atom move = 1 7.06884e-05 Iterations, force evaluations = 276 552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68619 | 0.68619 | 0.68619 | 0.0 | 85.44 Neigh | 0.033342 | 0.033342 | 0.033342 | 0.0 | 4.15 Comm | 0.0091119 | 0.0091119 | 0.0091119 | 0.0 | 1.13 Output | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.00 Modify | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.03 Other | | 0.07422 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 93877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93877 -523.72117 -523.72117 -415.06918 -326.60199 -193.09913 -725.50642 -523.72117 0 93900 -523.72348 -523.72348 36.007762 -2.7156968 86.430433 24.308549 -523.72348 0 94000 -523.72412 -523.72412 -4.0149966 -7.2666398 -1.5379335 -3.2404167 -523.72412 0 94100 -523.72413 -523.72413 1.0091994 -0.018041514 2.5352185 0.51042107 -523.72413 0 94200 -523.72413 -523.72413 1.9314916 0.54276403 3.5548296 1.6968812 -523.72413 0 94300 -523.72413 -523.72413 -0.060981777 -0.050668039 -0.064064054 -0.068213238 -523.72413 0 94331 -523.72413 -523.72413 -0.030639169 0.0032535843 -0.051259716 -0.043911374 -523.72413 0 Loop time of 1.50794 on 1 procs for 454 steps with 116 atoms 34.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.721166237 -523.724133935 -523.724133935 Force two-norm initial, final = 0.677016 6.87185e-05 Force max component initial, final = 0.57864 4.08615e-05 Final line search alpha, max atom move = 1 4.08615e-05 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2495 | 1.2495 | 1.2495 | 0.0 | 82.86 Neigh | 0.12573 | 0.12573 | 0.12573 | 0.0 | 8.34 Comm | 0.032632 | 0.032632 | 0.032632 | 0.0 | 2.16 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.03 Other | | 0.09944 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 92 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94331 -523.79021 -523.79021 -442.66007 -246.76658 -188.26797 -892.94566 -523.79021 0 94400 -523.79405 -523.79405 -43.528287 0.583967 -18.493377 -112.67545 -523.79405 0 94500 -523.79424 -523.79424 -2.2380164 -1.5269598 6.0449029 -11.231992 -523.79424 0 94600 -523.79425 -523.79425 -4.6294929 4.2927058 -13.406442 -4.7747429 -523.79425 0 94700 -523.79425 -523.79425 0.17987774 -0.011577064 0.51767487 0.033535399 -523.79425 0 94800 -523.79425 -523.79425 0.011962855 0.060700876 -0.04258704 0.017774728 -523.79425 0 94900 -523.79425 -523.79425 0.039058458 0.054266958 0.15468847 -0.091780052 -523.79425 0 95000 -523.79425 -523.79425 0.010967324 -0.014941947 -0.059804441 0.10764836 -523.79425 0 95100 -523.79425 -523.79425 0.0085373245 -0.003961088 0.01931448 0.010258581 -523.79425 0 95134 -523.79425 -523.79425 -0.00087865305 -0.00090730142 -0.0029256881 0.0011970303 -523.79425 0 Loop time of 2.30014 on 1 procs for 803 steps with 116 atoms 40.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.790212287 -523.794252437 -523.794252437 Force two-norm initial, final = 0.786658 2.69368e-06 Force max component initial, final = 0.711792 2.33095e-06 Final line search alpha, max atom move = 1 2.33095e-06 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7005 | 1.7005 | 1.7005 | 0.0 | 73.93 Neigh | 0.24288 | 0.24288 | 0.24288 | 0.0 | 10.56 Comm | 0.043291 | 0.043291 | 0.043291 | 0.0 | 1.88 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.01 Modify | 0.00088716 | 0.00088716 | 0.00088716 | 0.0 | 0.04 Other | | 0.3124 | | | 13.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 144 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 : 95134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95134 -523.88114 -523.88114 -403.12374 -48.37713 -154.14703 -1006.8471 -523.88114 0 95200 -523.88571 -523.88571 -15.048128 -2.9298998 -50.305589 8.0911058 -523.88571 0 95300 -523.88582 -523.88582 -8.8433905 -4.2690809 -10.558475 -11.702616 -523.88582 0 95400 -523.88582 -523.88582 -0.17318968 0.099164771 -0.081298189 -0.53743562 -523.88582 0 95500 -523.88582 -523.88582 -0.36068304 0.28506182 -0.4593715 -0.90773942 -523.88582 0 95600 -523.88582 -523.88582 0.02849847 0.022266302 0.046037133 0.017191976 -523.88582 0 95697 -523.88582 -523.88582 -0.00071722082 -0.00017071473 -0.0011351329 -0.00084581482 -523.88582 0 Loop time of 1.24553 on 1 procs for 563 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 = -523.88113968 -523.885817833 -523.885817833 Force two-norm initial, final = 0.852728 1.13863e-06 Force max component initial, final = 0.802142 9.03953e-07 Final line search alpha, max atom move = 1 9.03953e-07 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.015 | 1.015 | 1.015 | 0.0 | 81.49 Neigh | 0.10148 | 0.10148 | 0.10148 | 0.0 | 8.15 Comm | 0.050332 | 0.050332 | 0.050332 | 0.0 | 4.04 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 0.05 Other | | 0.078 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 95697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95697 -523.9887 -523.9887 -387.42194 95.401858 -124.73973 -1132.9279 -523.9887 0 95700 -523.98975 -523.98975 407.90153 -876.16671 334.00247 1765.8688 -523.98975 0 95800 -523.99408 -523.99408 -20.037274 -52.434195 38.423643 -46.101269 -523.99408 0 95900 -523.99417 -523.99417 0.070836718 -5.3661949 10.996145 -5.4174403 -523.99417 0 96000 -523.99417 -523.99417 8.7348973 2.362854 10.53291 13.308928 -523.99417 0 96100 -523.99417 -523.99417 3.2929027 2.3287489 3.3066086 4.2433506 -523.99417 0 96200 -523.99417 -523.99417 1.9632363 1.9793518 1.6468385 2.2635186 -523.99417 0 96300 -523.99417 -523.99417 0.03009283 -0.1007224 -0.0093298621 0.20033076 -523.99417 0 96400 -523.99417 -523.99417 0.036413328 -0.0015690393 -0.054504348 0.16531337 -523.99417 0 96500 -523.99417 -523.99417 0.0019598189 0.0014510629 0.0023396789 0.0020887149 -523.99417 0 96600 -523.99417 -523.99417 4.9509509e-05 -4.9163017e-05 0.00015629567 4.1395874e-05 -523.99417 0 96634 -523.99417 -523.99417 1.8513531e-05 -7.2911204e-05 4.5295131e-05 8.3156667e-05 -523.99417 0 Loop time of 2.89293 on 1 procs for 937 steps with 116 atoms 36.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.988697939 -523.994174847 -523.994174847 Force two-norm initial, final = 0.956413 9.7162e-08 Force max component initial, final = 0.902147 6.62198e-08 Final line search alpha, max atom move = 1 6.62198e-08 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4944 | 2.4944 | 2.4944 | 0.0 | 86.23 Neigh | 0.13016 | 0.13016 | 0.13016 | 0.0 | 4.50 Comm | 0.085572 | 0.085572 | 0.085572 | 0.0 | 2.96 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.01 Modify | 0.010007 | 0.010007 | 0.010007 | 0.0 | 0.35 Other | | 0.1725 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 160 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 : 96634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96634 -524.10857 -524.10857 -413.79976 166.89589 -136.66468 -1271.6305 -524.10857 0 96700 -524.11484 -524.11484 4.2181517 41.789979 100.80127 -129.93679 -524.11484 0 96800 -524.11504 -524.11504 -0.92793588 6.953023 10.208728 -19.945558 -524.11504 0 96900 -524.11505 -524.11505 -3.137444 -2.5983968 3.8739988 -10.687934 -524.11505 0 97000 -524.11505 -524.11505 -6.555166 -6.6571866 -5.2000702 -7.8082413 -524.11505 0 97100 -524.11505 -524.11505 -0.17030281 -0.23813792 0.11993971 -0.39271022 -524.11505 0 97200 -524.11505 -524.11505 0.028424625 0.174803 0.002898084 -0.092427214 -524.11505 0 97300 -524.11505 -524.11505 0.30471837 0.26322751 0.54552758 0.10540002 -524.11505 0 97400 -524.11505 -524.11505 0.00080491412 0.0030947337 0.012775348 -0.013455339 -524.11505 0 97435 -524.11505 -524.11505 -0.00012584832 -0.0015035049 0.00046261144 0.00066334853 -524.11505 0 Loop time of 2.34529 on 1 procs for 801 steps with 116 atoms 39.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.10856762 -524.115054338 -524.115054338 Force two-norm initial, final = 1.07704 1.54457e-06 Force max component initial, final = 1.01214 1.19596e-06 Final line search alpha, max atom move = 1 1.19596e-06 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8229 | 1.8229 | 1.8229 | 0.0 | 77.73 Neigh | 0.15053 | 0.15053 | 0.15053 | 0.0 | 6.42 Comm | 0.12061 | 0.12061 | 0.12061 | 0.0 | 5.14 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 0.04 Other | | 0.2502 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 158 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 : 97435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97435 -524.23668 -524.23668 -450.79483 185.45571 -139.0799 -1398.7603 -524.23668 0 97500 -524.24411 -524.24411 13.431434 4.9140657 23.221182 12.159054 -524.24411 0 97600 -524.24425 -524.24425 -1.3488314 -3.8787125 8.0693752 -8.2371569 -524.24425 0 97700 -524.24425 -524.24425 -0.86438279 0.65161546 -0.75918756 -2.4855763 -524.24425 0 97800 -524.24425 -524.24425 0.022916517 -1.7734942 1.1375867 0.70465703 -524.24425 0 97842 -524.24425 -524.24425 0.00046092141 -0.016076399 0.0053633749 0.012095789 -524.24425 0 Loop time of 1.18328 on 1 procs for 407 steps with 116 atoms 42.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.236679465 -524.244253183 -524.244253183 Force two-norm initial, final = 1.18209 2.61698e-05 Force max component initial, final = 1.11282 1.27815e-05 Final line search alpha, max atom move = 1 1.27815e-05 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95102 | 0.95102 | 0.95102 | 0.0 | 80.37 Neigh | 0.107 | 0.107 | 0.107 | 0.0 | 9.04 Comm | 0.024845 | 0.024845 | 0.024845 | 0.0 | 2.10 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 0.04 Other | | 0.09985 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97842 -524.37062 -524.37062 -625.16445 23.496832 -141.27813 -1757.7121 -524.37062 0 97900 -524.38087 -524.38087 -249.74217 -235.35212 92.669438 -606.54383 -524.38087 0 98000 -524.38163 -524.38163 -22.823357 -23.47148 -28.467482 -16.531108 -524.38163 0 98100 -524.38164 -524.38164 6.1597233 9.9971383 1.8669434 6.6150883 -524.38164 0 98200 -524.38164 -524.38164 0.041479478 -1.7303319 0.85572895 0.99904136 -524.38164 0 98300 -524.38164 -524.38164 -0.11433576 -0.11368642 -0.15269252 -0.076628347 -524.38164 0 98368 -524.38164 -524.38164 0.0081239634 0.0091990538 0.011102574 0.0040702628 -524.38164 0 Loop time of 1.14064 on 1 procs for 526 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 = -524.370623615 -524.381643824 -524.381643824 Force two-norm initial, final = 1.45665 1.19221e-05 Force max component initial, final = 1.39774 8.82359e-06 Final line search alpha, max atom move = 1 8.82359e-06 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81472 | 0.81472 | 0.81472 | 0.0 | 71.43 Neigh | 0.1377 | 0.1377 | 0.1377 | 0.0 | 12.07 Comm | 0.051564 | 0.051564 | 0.051564 | 0.0 | 4.52 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.05 Other | | 0.136 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 100 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 : 98368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98368 -524.5178 -524.5178 -794.94603 -209.28409 -156.37446 -2019.1795 -524.5178 0 98400 -524.52907 -524.52907 -47.868798 -99.218655 65.17837 -109.56611 -524.52907 0 98500 -524.53048 -524.53048 15.771165 26.555049 19.306713 1.4517337 -524.53048 0 98600 -524.5305 -524.5305 -0.30795901 0.82912548 -1.00681 -0.7461925 -524.5305 0 98700 -524.53051 -524.53051 0.24847646 0.25837114 -0.056465778 0.54352404 -524.53051 0 98800 -524.53051 -524.53051 -0.011677937 0.014075628 0.0012098706 -0.050319308 -524.53051 0 98862 -524.53051 -524.53051 -0.0037623313 -0.01513248 -0.0055949794 0.0094404657 -524.53051 0 Loop time of 1.22234 on 1 procs for 494 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 = -524.517800445 -524.530505483 -524.530505483 Force two-norm initial, final = 1.6736 1.71517e-05 Force max component initial, final = 1.60459 1.20155e-05 Final line search alpha, max atom move = 1 1.20155e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94349 | 0.94349 | 0.94349 | 0.0 | 77.19 Neigh | 0.10745 | 0.10745 | 0.10745 | 0.0 | 8.79 Comm | 0.021303 | 0.021303 | 0.021303 | 0.0 | 1.74 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.04 Other | | 0.1495 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 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 : 98862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98862 -524.6719 -524.6719 -726.19852 -254.69321 -71.459318 -1852.443 -524.6719 0 98900 -524.68159 -524.68159 63.300634 1.6790571 201.24844 -13.025594 -524.68159 0 99000 -524.68235 -524.68235 -9.3074163 -1.7946231 -16.575277 -9.5523482 -524.68235 0 99100 -524.68237 -524.68237 4.9345808 8.5799966 6.0923702 0.13137557 -524.68237 0 99200 -524.68237 -524.68237 0.52214499 1.2017213 0.43223811 -0.067524472 -524.68237 0 99300 -524.68237 -524.68237 0.047328043 0.047502243 0.044846569 0.049635317 -524.68237 0 99400 -524.68237 -524.68237 0.00024042114 0.0023688777 -0.0013153099 -0.00033230443 -524.68237 0 99438 -524.68237 -524.68237 0.00036342076 0.00031449114 0.00047262647 0.00030314467 -524.68237 0 Loop time of 1.39907 on 1 procs for 576 steps with 116 atoms 45.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.671899582 -524.682366621 -524.682366621 Force two-norm initial, final = 1.542 5.11991e-07 Force max component initial, final = 1.47105 3.75099e-07 Final line search alpha, max atom move = 1 3.75099e-07 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0897 | 1.0897 | 1.0897 | 0.0 | 77.89 Neigh | 0.10373 | 0.10373 | 0.10373 | 0.0 | 7.41 Comm | 0.067466 | 0.067466 | 0.067466 | 0.0 | 4.82 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 0.05 Other | | 0.1375 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 92 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99438 -524.81704 -524.81704 -657.16281 -368.98671 -17.847337 -1584.6544 -524.81704 0 99500 -524.82447 -524.82447 -80.900968 -193.98636 -37.935484 -10.781064 -524.82447 0 99600 -524.82458 -524.82458 0.14296459 -0.56773738 -0.65965397 1.6562851 -524.82458 0 99700 -524.82458 -524.82458 -0.2069787 -0.11711571 -0.16200694 -0.34181344 -524.82458 0 99800 -524.82458 -524.82458 0.018121474 0.08775449 -0.032864357 -0.00052571048 -524.82458 0 99853 -524.82458 -524.82458 -6.4484555e-05 0.0031726998 0.00055426337 -0.0039204169 -524.82458 0 Loop time of 1.34433 on 1 procs for 415 steps with 116 atoms 37.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.817042486 -524.824583702 -524.824583702 Force two-norm initial, final = 1.34358 4.03541e-06 Force max component initial, final = 1.25766 3.1116e-06 Final line search alpha, max atom move = 1 3.1116e-06 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0523 | 1.0523 | 1.0523 | 0.0 | 78.28 Neigh | 0.084241 | 0.084241 | 0.084241 | 0.0 | 6.27 Comm | 0.07983 | 0.07983 | 0.07983 | 0.0 | 5.94 Output | 8.75e-05 | 8.75e-05 | 8.75e-05 | 0.0 | 0.01 Modify | 0.00048351 | 0.00048351 | 0.00048351 | 0.0 | 0.04 Other | | 0.1274 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99853 -524.93939 -524.93939 -498.40049 -398.79735 118.64364 -1215.0478 -524.93939 0 99900 -524.94362 -524.94362 -13.039812 -18.512076 17.021988 -37.629347 -524.94362 0 100000 -524.94379 -524.94379 5.7722817 1.6445001 17.955059 -2.2827141 -524.94379 0 100100 -524.94379 -524.94379 4.0032229 7.8122296 2.2849574 1.9124817 -524.94379 0 100200 -524.94379 -524.94379 -0.61001835 -1.0295349 -0.17425432 -0.62626582 -524.94379 0 100298 -524.94379 -524.94379 -0.034154143 -0.068049169 -0.021727017 -0.012686243 -524.94379 0 Loop time of 1.37756 on 1 procs for 445 steps with 116 atoms 40.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.939387819 -524.943791864 -524.943791864 Force two-norm initial, final = 1.0607 6.09866e-05 Force max component initial, final = 0.963871 5.3967e-05 Final line search alpha, max atom move = 1 5.3967e-05 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.085 | 1.085 | 1.085 | 0.0 | 78.76 Neigh | 0.16334 | 0.16334 | 0.16334 | 0.0 | 11.86 Comm | 0.034541 | 0.034541 | 0.034541 | 0.0 | 2.51 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.04 Other | | 0.09404 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 83 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 : 100298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100298 -525.0268 -525.0268 -325.37464 -432.33534 267.30956 -811.09814 -525.0268 0 100300 -525.02696 -525.02696 -88.819601 -104.86572 -187.09953 25.506444 -525.02696 0 100400 -525.02876 -525.02876 -7.20809 -13.237277 -18.480863 10.093869 -525.02876 0 100500 -525.02878 -525.02878 -1.8995452 -12.565925 5.6164712 1.2508185 -525.02878 0 100600 -525.02878 -525.02878 -0.63308429 -0.47292576 -0.86649357 -0.55983354 -525.02878 0 100700 -525.02878 -525.02878 -0.00054313207 0.0006192892 -0.0018004541 -0.00044823129 -525.02878 0 100781 -525.02878 -525.02878 2.9864202e-06 -2.1055237e-06 1.2111643e-07 1.0943668e-05 -525.02878 0 Loop time of 1.27278 on 1 procs for 483 steps with 116 atoms 45.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.026801521 -525.02878086 -525.02878086 Force two-norm initial, final = 0.785434 1.3916e-08 Force max component initial, final = 0.643221 8.67909e-09 Final line search alpha, max atom move = 1 8.67909e-09 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0067 | 1.0067 | 1.0067 | 0.0 | 79.09 Neigh | 0.10747 | 0.10747 | 0.10747 | 0.0 | 8.44 Comm | 0.035383 | 0.035383 | 0.035383 | 0.0 | 2.78 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.05 Other | | 0.1225 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19591 ave 19591 max 19591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19591 Ave neighs/atom = 168.888 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100781 -525.07332 -525.07332 -173.52394 -487.83006 385.00316 -417.74492 -525.07332 0 100800 -525.07384 -525.07384 17.952891 16.00871 -21.805913 59.655876 -525.07384 0 100900 -525.0739 -525.0739 3.2945135 3.920209 2.7994814 3.16385 -525.0739 0 101000 -525.0739 -525.0739 -0.0016830227 0.0032340033 0.30108059 -0.30936367 -525.0739 0 101026 -525.0739 -525.0739 -0.00348432 -0.042418207 0.083871913 -0.051906665 -525.0739 0 Loop time of 0.693441 on 1 procs for 245 steps with 116 atoms 38.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.073319113 -525.0738967 -525.0738967 Force two-norm initial, final = 0.602909 9.38764e-05 Force max component initial, final = 0.386786 6.64787e-05 Final line search alpha, max atom move = 1 6.64787e-05 Iterations, force evaluations = 245 490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5791 | 0.5791 | 0.5791 | 0.0 | 83.51 Neigh | 0.065127 | 0.065127 | 0.065127 | 0.0 | 9.39 Comm | 0.008142 | 0.008142 | 0.008142 | 0.0 | 1.17 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.01 Modify | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.04 Other | | 0.04076 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 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 : 101026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101026 -525.07945 -525.07945 -42.919746 -531.78328 462.82375 -59.799714 -525.07945 0 101100 -525.07956 -525.07956 1.1530575 0.93879749 2.8591148 -0.33873973 -525.07956 0 101200 -525.07956 -525.07956 0.18760824 -0.12079996 0.30117808 0.38244661 -525.07956 0 101300 -525.07956 -525.07956 0.10468184 0.19182227 -0.085584223 0.20780747 -525.07956 0 101400 -525.07956 -525.07956 0.00065942885 -0.088651784 -0.094658042 0.18528811 -525.07956 0 101417 -525.07956 -525.07956 -0.042869668 -0.083515209 -0.079294517 0.03420072 -525.07956 0 Loop time of 0.904507 on 1 procs for 391 steps with 116 atoms 43.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.079454095 -525.079557507 -525.079557507 Force two-norm initial, final = 0.561093 9.57871e-05 Force max component initial, final = 0.421594 6.62247e-05 Final line search alpha, max atom move = 1 6.62247e-05 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77217 | 0.77217 | 0.77217 | 0.0 | 85.37 Neigh | 0.008764 | 0.008764 | 0.008764 | 0.0 | 0.97 Comm | 0.039262 | 0.039262 | 0.039262 | 0.0 | 4.34 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00042248 | 0.00042248 | 0.00042248 | 0.0 | 0.05 Other | | 0.08381 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 101417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101417 -525.03886 -525.03886 140.39959 38.699909 16.158834 366.34002 -525.03886 0 101500 -525.03925 -525.03925 -2.8256055 2.0611099 -8.1806935 -2.3572329 -525.03925 0 101600 -525.03925 -525.03925 -2.0475663 -5.099703 -1.5607874 0.51779156 -525.03925 0 101700 -525.03925 -525.03925 -1.2168666 -1.0261353 0.077257824 -2.7017222 -525.03925 0 101800 -525.03925 -525.03925 0.18982472 0.1651231 0.028166804 0.37618424 -525.03925 0 101900 -525.03925 -525.03925 -0.0020336188 -0.0026285618 -0.0023089327 -0.0011633617 -525.03925 0 102000 -525.03925 -525.03925 -2.8808248e-07 -4.4865931e-06 1.202517e-05 -8.4028243e-06 -525.03925 0 102100 -525.03925 -525.03925 1.4743841e-06 -2.6702237e-07 9.1061616e-07 3.7795586e-06 -525.03925 0 102142 -525.03925 -525.03925 -5.2692348e-08 -6.3031154e-08 -2.1679596e-08 -7.3366295e-08 -525.03925 0 Loop time of 1.59623 on 1 procs for 725 steps with 116 atoms 48.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.038858956 -525.039251257 -525.039251257 Force two-norm initial, final = 0.306819 8.46841e-11 Force max component initial, final = 0.290425 5.8161e-11 Final line search alpha, max atom move = 1 5.8161e-11 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.372 | 1.372 | 1.372 | 0.0 | 85.95 Neigh | 0.031619 | 0.031619 | 0.031619 | 0.0 | 1.98 Comm | 0.045558 | 0.045558 | 0.045558 | 0.0 | 2.85 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.05 Other | | 0.1461 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 102142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102142 -525.00396 -525.00396 83.551428 -510.6134 456.79553 304.47215 -525.00396 0 102200 -525.00432 -525.00432 -14.100224 -2.2589274 -23.643367 -16.398378 -525.00432 0 102300 -525.00433 -525.00433 -0.30789966 -0.11473079 0.0093082321 -0.81827642 -525.00433 0 102400 -525.00433 -525.00433 0.072855411 0.22139901 -0.17724257 0.17440979 -525.00433 0 102500 -525.00433 -525.00433 -1.0111118 -0.76894675 -1.26982 -0.99456853 -525.00433 0 102574 -525.00433 -525.00433 -0.021965942 -0.023130214 -0.033529618 -0.0092379953 -525.00433 0 Loop time of 0.986627 on 1 procs for 432 steps with 116 atoms 46.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.003961067 -525.004325514 -525.004325514 Force two-norm initial, final = 0.599574 6.72759e-05 Force max component initial, final = 0.404833 2.65795e-05 Final line search alpha, max atom move = 1 2.65795e-05 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81668 | 0.81668 | 0.81668 | 0.0 | 82.78 Neigh | 0.021217 | 0.021217 | 0.021217 | 0.0 | 2.15 Comm | 0.038521 | 0.038521 | 0.038521 | 0.0 | 3.90 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.021459 | 0.021459 | 0.021459 | 0.0 | 2.17 Other | | 0.08866 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19566 ave 19566 max 19566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19566 Ave neighs/atom = 168.672 Neighbor list builds = 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 : 102574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102574 -524.94573 -524.94573 204.39146 -403.39764 470.99119 545.58082 -524.94573 0 102600 -524.94657 -524.94657 -13.156111 28.554441 -36.935677 -31.087097 -524.94657 0 102700 -524.94666 -524.94666 0.11877913 -1.9976025 -0.51507986 2.8690198 -524.94666 0 102800 -524.94667 -524.94667 -0.081005148 -0.24123058 0.20238427 -0.20416913 -524.94667 0 102900 -524.94667 -524.94667 0.072609458 0.072481184 0.046354807 0.098992382 -524.94667 0 103000 -524.94667 -524.94667 -0.0026218885 -0.0022269216 -0.0026007894 -0.0030379545 -524.94667 0 103100 -524.94667 -524.94667 -0.00011108784 -0.00015785523 -2.5447282e-05 -0.00014996099 -524.94667 0 103200 -524.94667 -524.94667 -1.0662449e-05 -1.3899526e-05 -7.5855425e-06 -1.0502278e-05 -524.94667 0 103248 -524.94667 -524.94667 -5.0017477e-08 -1.9931323e-07 -2.3253858e-07 2.8179937e-07 -524.94667 0 Loop time of 1.7488 on 1 procs for 674 steps with 116 atoms 43.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.945734379 -524.94666537 -524.94666537 Force two-norm initial, final = 0.669179 9.47925e-10 Force max component initial, final = 0.432578 2.23422e-10 Final line search alpha, max atom move = 1 2.23422e-10 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4942 | 1.4942 | 1.4942 | 0.0 | 85.44 Neigh | 0.069491 | 0.069491 | 0.069491 | 0.0 | 3.97 Comm | 0.050284 | 0.050284 | 0.050284 | 0.0 | 2.88 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.01 Modify | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 0.04 Other | | 0.1339 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103248 -524.87651 -524.87651 334.96846 -184.42133 462.31416 727.01257 -524.87651 0 103300 -524.878 -524.878 15.279953 9.5843693 19.714766 16.540723 -524.878 0 103400 -524.87805 -524.87805 -3.3269302 -1.8218112 -3.1068643 -5.0521152 -524.87805 0 103500 -524.87806 -524.87806 0.14154968 1.4230819 -0.18803842 -0.81039443 -524.87806 0 103600 -524.87806 -524.87806 -0.090336757 -0.12226908 0.11820744 -0.26694863 -524.87806 0 103700 -524.87806 -524.87806 0.00076803745 0.0014043496 0.00054271691 0.0003570458 -524.87806 0 103782 -524.87806 -524.87806 2.0534049e-05 2.6186298e-05 5.7824373e-05 -2.2408523e-05 -524.87806 0 Loop time of 1.65574 on 1 procs for 534 steps with 116 atoms 37.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.876514261 -524.878056158 -524.878056158 Force two-norm initial, final = 0.721186 5.37487e-08 Force max component initial, final = 0.576503 4.58575e-08 Final line search alpha, max atom move = 1 4.58575e-08 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3955 | 1.3955 | 1.3955 | 0.0 | 84.29 Neigh | 0.041019 | 0.041019 | 0.041019 | 0.0 | 2.48 Comm | 0.046199 | 0.046199 | 0.046199 | 0.0 | 2.79 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.03 Other | | 0.1723 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103782 -524.80908 -524.80908 464.72932 115.50871 432.48652 846.19273 -524.80908 0 103800 -524.81081 -524.81081 -64.15611 1.0954356 -146.70368 -46.860086 -524.81081 0 103900 -524.8111 -524.8111 -3.5097481 -3.498023 -2.0816161 -4.9496052 -524.8111 0 104000 -524.81111 -524.81111 -1.3058505 -1.1415137 -2.0632775 -0.71276049 -524.81111 0 104100 -524.81111 -524.81111 0.095515213 0.10525122 0.048010835 0.13328358 -524.81111 0 104167 -524.81111 -524.81111 -0.0001683189 0.0010186128 0.00080811639 -0.0023316859 -524.81111 0 Loop time of 1.25693 on 1 procs for 385 steps with 116 atoms 34.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.809077986 -524.811106715 -524.811106715 Force two-norm initial, final = 0.785398 2.72944e-06 Force max component initial, final = 0.671149 1.84945e-06 Final line search alpha, max atom move = 1 1.84945e-06 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95077 | 0.95077 | 0.95077 | 0.0 | 75.64 Neigh | 0.061048 | 0.061048 | 0.061048 | 0.0 | 4.86 Comm | 0.043628 | 0.043628 | 0.043628 | 0.0 | 3.47 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.03 Other | | 0.201 | | | 15.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104167 -524.75393 -524.75393 503.38811 283.41806 363.82382 862.92246 -524.75393 0 104200 -524.75579 -524.75579 55.212762 130.54774 56.711402 -21.620854 -524.75579 0 104300 -524.75595 -524.75595 -12.354324 1.2907422 -6.9767722 -31.376942 -524.75595 0 104400 -524.75596 -524.75596 -0.99660569 0.48688086 -2.0403769 -1.4363211 -524.75596 0 104500 -524.75596 -524.75596 -0.99257945 -3.181411 0.55947601 -0.35580337 -524.75596 0 104600 -524.75596 -524.75596 0.75826925 0.32919582 1.2800901 0.66552183 -524.75596 0 104680 -524.75596 -524.75596 -0.00029587552 -0.0023178041 0.0013499433 8.0234222e-05 -524.75596 0 Loop time of 1.29801 on 1 procs for 513 steps with 116 atoms 46.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.753929677 -524.755958566 -524.755958566 Force two-norm initial, final = 0.799773 4.36505e-06 Force max component initial, final = 0.684622 1.83935e-06 Final line search alpha, max atom move = 1 1.83935e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0925 | 1.0925 | 1.0925 | 0.0 | 84.17 Neigh | 0.10401 | 0.10401 | 0.10401 | 0.0 | 8.01 Comm | 0.034315 | 0.034315 | 0.034315 | 0.0 | 2.64 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.04 Other | | 0.06659 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 114 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 : 104680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104680 -524.71374 -524.71374 388.45182 146.42687 257.74285 761.18574 -524.71374 0 104700 -524.71491 -524.71491 -14.741084 1.0283653 0.25767583 -45.509293 -524.71491 0 104800 -524.71517 -524.71517 -0.084405354 -1.6223021 3.2037806 -1.8346946 -524.71517 0 104900 -524.71517 -524.71517 -0.007558598 -0.80053952 0.39640359 0.38146014 -524.71517 0 105000 -524.71517 -524.71517 -0.081279365 0.44267735 -0.85739068 0.17087524 -524.71517 0 105100 -524.71517 -524.71517 -0.95809921 -1.3354065 -0.79415768 -0.74473347 -524.71517 0 105138 -524.71517 -524.71517 0.060674923 0.057608801 0.056668803 0.067747166 -524.71517 0 Loop time of 1.03138 on 1 procs for 458 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 = -524.713744266 -524.715170196 -524.715170196 Force two-norm initial, final = 0.665384 9.27152e-05 Force max component initial, final = 0.604105 5.37676e-05 Final line search alpha, max atom move = 1 5.37676e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91426 | 0.91426 | 0.91426 | 0.0 | 88.64 Neigh | 0.026491 | 0.026491 | 0.026491 | 0.0 | 2.57 Comm | 0.015082 | 0.015082 | 0.015082 | 0.0 | 1.46 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.05 Other | | 0.07495 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105138 -524.68559 -524.68559 244.66742 -59.207061 164.03291 629.17642 -524.68559 0 105200 -524.68637 -524.68637 -2.1286518 -4.3199102 -3.31997 1.2539249 -524.68637 0 105300 -524.68641 -524.68641 -2.1975919 -3.4707919 -0.72183684 -2.400147 -524.68641 0 105400 -524.68641 -524.68641 -0.8205868 -0.0087226959 -1.8617766 -0.59126112 -524.68641 0 105500 -524.68641 -524.68641 -0.020591825 -0.028138925 -0.045759835 0.012123286 -524.68641 0 105600 -524.68641 -524.68641 0.010891713 0.0037340286 0.010884402 0.018056707 -524.68641 0 105652 -524.68641 -524.68641 -0.0022295913 -0.0059285521 -0.00055472771 -0.0002054941 -524.68641 0 Loop time of 1.22536 on 1 procs for 514 steps with 116 atoms 46.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.685588214 -524.686411233 -524.686411233 Force two-norm initial, final = 0.527557 6.25675e-06 Force max component initial, final = 0.499471 4.70742e-06 Final line search alpha, max atom move = 1 4.70742e-06 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0436 | 1.0436 | 1.0436 | 0.0 | 85.16 Neigh | 0.065739 | 0.065739 | 0.065739 | 0.0 | 5.36 Comm | 0.030678 | 0.030678 | 0.030678 | 0.0 | 2.50 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.04 Other | | 0.08471 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105652 -524.66709 -524.66709 199.01498 -43.131563 89.451397 550.7251 -524.66709 0 105700 -524.66758 -524.66758 14.401392 23.328119 3.0262514 16.849807 -524.66758 0 105800 -524.66762 -524.66762 0.2271316 0.79277559 0.056792569 -0.16817336 -524.66762 0 105900 -524.66762 -524.66762 0.29912434 -0.29916054 0.87992595 0.31660761 -524.66762 0 106000 -524.66762 -524.66762 0.41205068 1.2462246 0.90701847 -0.91709099 -524.66762 0 106100 -524.66762 -524.66762 0.17683162 0.015805895 0.38043933 0.13424962 -524.66762 0 106200 -524.66762 -524.66762 0.00017326921 0.00037489673 0.00028619769 -0.0001412868 -524.66762 0 106300 -524.66762 -524.66762 9.1929965e-06 3.2149312e-06 8.7589013e-05 -6.3224954e-05 -524.66762 0 106340 -524.66762 -524.66762 4.6973711e-06 5.479036e-06 6.9434718e-06 1.6696054e-06 -524.66762 0 Loop time of 1.84589 on 1 procs for 688 steps with 116 atoms 39.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.667091928 -524.667622562 -524.667622562 Force two-norm initial, final = 0.448799 8.02378e-09 Force max component initial, final = 0.437272 5.5141e-09 Final line search alpha, max atom move = 1 5.5141e-09 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6473 | 1.6473 | 1.6473 | 0.0 | 89.24 Neigh | 0.045513 | 0.045513 | 0.045513 | 0.0 | 2.47 Comm | 0.041038 | 0.041038 | 0.041038 | 0.0 | 2.22 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.04 Other | | 0.1112 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 106340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106340 -524.65907 -524.65907 200.7299 81.015852 24.288534 496.88531 -524.65907 0 106400 -524.6594 -524.6594 4.4568387 -7.6339796 28.806704 -7.8022086 -524.6594 0 106500 -524.65944 -524.65944 -0.043370215 1.0460227 -0.83187407 -0.34425932 -524.65944 0 106554 -524.65944 -524.65944 -0.0033784429 0.087871812 -0.056163332 -0.041843809 -524.65944 0 Loop time of 0.690067 on 1 procs for 214 steps with 116 atoms 34.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.659066041 -524.659441686 -524.659441686 Force two-norm initial, final = 0.402601 0.000121382 Force max component initial, final = 0.394587 6.97906e-05 Final line search alpha, max atom move = 1 6.97906e-05 Iterations, force evaluations = 214 428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53016 | 0.53016 | 0.53016 | 0.0 | 76.83 Neigh | 0.089832 | 0.089832 | 0.089832 | 0.0 | 13.02 Comm | 0.0076325 | 0.0076325 | 0.0076325 | 0.0 | 1.11 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.03 Other | | 0.0622 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106554 -524.66151 -524.66151 179.48613 160.39157 -41.693288 419.76012 -524.66151 0 106600 -524.66173 -524.66173 -17.237683 -15.676299 -32.347078 -3.6896724 -524.66173 0 106700 -524.66176 -524.66176 1.2563671 0.016457838 2.0949596 1.6576837 -524.66176 0 106800 -524.66176 -524.66176 0.14914919 -0.34966659 0.37764272 0.41947143 -524.66176 0 106893 -524.66176 -524.66176 -0.020688249 -0.028774962 -0.0016472974 -0.031642486 -524.66176 0 Loop time of 0.84346 on 1 procs for 339 steps with 116 atoms 42.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.661506183 -524.661761359 -524.661761359 Force two-norm initial, final = 0.361151 6.0833e-05 Force max component initial, final = 0.333392 2.51312e-05 Final line search alpha, max atom move = 1 2.51312e-05 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60103 | 0.60103 | 0.60103 | 0.0 | 71.26 Neigh | 0.13325 | 0.13325 | 0.13325 | 0.0 | 15.80 Comm | 0.026303 | 0.026303 | 0.026303 | 0.0 | 3.12 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.01 Modify | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.04 Other | | 0.08249 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106893 -524.67531 -524.67531 36.138327 -8.5595502 -123.40689 240.38142 -524.67531 0 106900 -524.67547 -524.67547 11.822594 10.992438 11.350602 13.124743 -524.67547 0 107000 -524.6755 -524.6755 -3.2999453 -1.4465164 -1.5106685 -6.9426511 -524.6755 0 107100 -524.6755 -524.6755 0.039745496 0.19528846 -0.21811926 0.14206729 -524.6755 0 107200 -524.6755 -524.6755 -0.016172591 0.085285623 0.7502981 -0.8841015 -524.6755 0 107300 -524.6755 -524.6755 -0.00066807543 -0.012558719 -0.0081024469 0.01865694 -524.6755 0 107400 -524.6755 -524.6755 -0.00022338476 -0.00052927906 -0.0007462634 0.00060538819 -524.6755 0 107401 -524.6755 -524.6755 0.00039966208 0.00036441504 0.00023196664 0.00060260456 -524.6755 0 Loop time of 1.10454 on 1 procs for 508 steps with 116 atoms 44.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.675306649 -524.675499542 -524.675499542 Force two-norm initial, final = 0.227782 5.91901e-07 Force max component initial, final = 0.190948 4.78647e-07 Final line search alpha, max atom move = 1 4.78647e-07 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98411 | 0.98411 | 0.98411 | 0.0 | 89.10 Neigh | 0.007457 | 0.007457 | 0.007457 | 0.0 | 0.68 Comm | 0.053224 | 0.053224 | 0.053224 | 0.0 | 4.82 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.01 Modify | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.04 Other | | 0.05918 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 107401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107401 -524.7025 -524.7025 -134.01364 -194.13729 -217.21662 9.3129947 -524.7025 0 107500 -524.70294 -524.70294 -1.0502108 -1.9339197 -0.63821718 -0.57849559 -524.70294 0 107600 -524.70294 -524.70294 -0.0090947034 -0.3858025 0.49479586 -0.13627747 -524.70294 0 107700 -524.70294 -524.70294 0.00071270261 -0.0033995633 0.0066523956 -0.0011147245 -524.70294 0 107722 -524.70294 -524.70294 -0.00052893934 -0.0019034561 0.0011348409 -0.0008182028 -524.70294 0 Loop time of 0.599283 on 1 procs for 321 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 = -524.702502702 -524.702937301 -524.702937301 Force two-norm initial, final = 0.259785 2.4095e-06 Force max component initial, final = 0.172551 1.51201e-06 Final line search alpha, max atom move = 1 1.51201e-06 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48924 | 0.48924 | 0.48924 | 0.0 | 81.64 Neigh | 0.00807 | 0.00807 | 0.00807 | 0.0 | 1.35 Comm | 0.0218 | 0.0218 | 0.0218 | 0.0 | 3.64 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.01 Modify | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.05 Other | | 0.07984 | | | 13.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107722 -524.74342 -524.74342 -234.92728 -224.81772 -302.44295 -177.52117 -524.74342 0 107800 -524.74419 -524.74419 18.86909 39.71374 1.1508323 15.742696 -524.74419 0 107900 -524.74419 -524.74419 -0.026353647 0.11342622 -0.13840292 -0.054084246 -524.74419 0 108000 -524.74419 -524.74419 -0.004203541 -0.0073974528 -0.0067258278 0.0015126576 -524.74419 0 108094 -524.74419 -524.74419 -0.00021461548 0.00060081998 0.00068790442 -0.0019325708 -524.74419 0 Loop time of 1.0683 on 1 procs for 372 steps with 116 atoms 36.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.743417502 -524.744192853 -524.744192853 Force two-norm initial, final = 0.361087 1.73804e-06 Force max component initial, final = 0.240227 1.53483e-06 Final line search alpha, max atom move = 1 1.53483e-06 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99013 | 0.99013 | 0.99013 | 0.0 | 92.68 Neigh | 0.019669 | 0.019669 | 0.019669 | 0.0 | 1.84 Comm | 0.011458 | 0.011458 | 0.011458 | 0.0 | 1.07 Output | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.00 Modify | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.03 Other | | 0.04662 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 108094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108094 -524.7923 -524.7923 -182.67988 10.583277 -338.94212 -219.6808 -524.7923 0 108100 -524.79288 -524.79288 16.466329 7.7390216 35.242923 6.4170417 -524.79288 0 108200 -524.79303 -524.79303 1.142336 1.160592 1.3312868 0.93512911 -524.79303 0 108300 -524.79303 -524.79303 -1.4245363 -2.5601921 -0.65818135 -1.0552354 -524.79303 0 108392 -524.79303 -524.79303 -0.020351285 -0.062867176 -0.010626006 0.012439328 -524.79303 0 Loop time of 0.36744 on 1 procs for 298 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 = -524.792301141 -524.793031255 -524.793031255 Force two-norm initial, final = 0.348941 7.12984e-05 Force max component initial, final = 0.269169 4.99165e-05 Final line search alpha, max atom move = 1 4.99165e-05 Iterations, force evaluations = 298 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31395 | 0.31395 | 0.31395 | 0.0 | 85.44 Neigh | 0.020341 | 0.020341 | 0.020341 | 0.0 | 5.54 Comm | 0.0088651 | 0.0088651 | 0.0088651 | 0.0 | 2.41 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.01 Modify | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.07 Other | | 0.02396 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108392 -524.83845 -524.83845 -92.450232 251.65963 -344.8469 -184.16343 -524.83845 0 108400 -524.83885 -524.83885 41.436049 -8.3879601 15.63607 117.06004 -524.83885 0 108500 -524.83893 -524.83893 -1.4230863 -0.89574704 -2.7147175 -0.6587942 -524.83893 0 108600 -524.83893 -524.83893 -0.70589608 -0.96480901 -0.024621771 -1.1282575 -524.83893 0 108700 -524.83893 -524.83893 -0.70054007 -0.27512681 -1.47077 -0.35572338 -524.83893 0 108800 -524.83893 -524.83893 -0.02476991 -0.056022371 0.029630963 -0.047918321 -524.83893 0 108900 -524.83893 -524.83893 -0.0090436896 -0.0060762201 -0.012389622 -0.0086652271 -524.83893 0 109000 -524.83893 -524.83893 0.00029255067 0.00052896689 -8.5932882e-06 0.00035727842 -524.83893 0 109092 -524.83893 -524.83893 0.00019178004 0.00011736485 0.0002251506 0.00023282467 -524.83893 0 Loop time of 1.46321 on 1 procs for 700 steps with 116 atoms 47.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.838451869 -524.838934812 -524.838934812 Force two-norm initial, final = 0.384901 3.27311e-07 Force max component initial, final = 0.273818 1.84868e-07 Final line search alpha, max atom move = 1 1.84868e-07 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2837 | 1.2837 | 1.2837 | 0.0 | 87.73 Neigh | 0.016423 | 0.016423 | 0.016423 | 0.0 | 1.12 Comm | 0.035369 | 0.035369 | 0.035369 | 0.0 | 2.42 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.01 Modify | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.04 Other | | 0.1269 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 109092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109092 -524.87083 -524.87083 -31.137683 382.3187 -334.6029 -141.12885 -524.87083 0 109100 -524.87103 -524.87103 4.2972028 -13.979161 6.6283776 20.242391 -524.87103 0 109200 -524.87107 -524.87107 0.85453206 4.321648 -1.5838294 -0.17422239 -524.87107 0 109300 -524.87107 -524.87107 -1.2469221 -1.0004752 -2.0296562 -0.71063501 -524.87107 0 109400 -524.87107 -524.87107 0.046522397 0.20673482 -0.20763515 0.14046752 -524.87107 0 109500 -524.87107 -524.87107 0.00047494749 7.0902748e-06 -0.0021745837 0.0035923359 -524.87107 0 109594 -524.87107 -524.87107 3.3458445e-07 4.3302418e-07 -5.1143242e-07 1.0821616e-06 -524.87107 0 Loop time of 0.903757 on 1 procs for 502 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 = -524.870831127 -524.871067083 -524.871067083 Force two-norm initial, final = 0.424206 3.38875e-09 Force max component initial, final = 0.303547 8.59218e-10 Final line search alpha, max atom move = 1 8.59218e-10 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79633 | 0.79633 | 0.79633 | 0.0 | 88.11 Neigh | 0.016236 | 0.016236 | 0.016236 | 0.0 | 1.80 Comm | 0.015113 | 0.015113 | 0.015113 | 0.0 | 1.67 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.0004878 | 0.0004878 | 0.0004878 | 0.0 | 0.05 Other | | 0.0755 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109594 -524.88016 -524.88016 -4.6423632 402.73111 -306.94379 -109.71441 -524.88016 0 109600 -524.88022 -524.88022 -6.1086946 -4.5315233 -6.178887 -7.6156735 -524.88022 0 109700 -524.88024 -524.88024 -0.16485309 8.7785213 -1.9463143 -7.3267663 -524.88024 0 109800 -524.88024 -524.88024 -0.35224209 -0.72731754 0.0029794671 -0.33238819 -524.88024 0 109900 -524.88024 -524.88024 0.10017115 0.29460199 -0.072136714 0.078048173 -524.88024 0 109971 -524.88024 -524.88024 -0.040644546 -0.051800822 -0.033518144 -0.036614672 -524.88024 0 Loop time of 0.805308 on 1 procs for 377 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.880159024 -524.880237767 -524.880237767 Force two-norm initial, final = 0.411763 7.02354e-05 Force max component initial, final = 0.319742 4.1118e-05 Final line search alpha, max atom move = 1 4.1118e-05 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67965 | 0.67965 | 0.67965 | 0.0 | 84.40 Neigh | 0.008513 | 0.008513 | 0.008513 | 0.0 | 1.06 Comm | 0.011096 | 0.011096 | 0.011096 | 0.0 | 1.38 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00036955 | 0.00036955 | 0.00036955 | 0.0 | 0.05 Other | | 0.1056 | | | 13.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109971 -524.861 -524.861 30.561567 371.63771 -253.83163 -26.121383 -524.861 0 110000 -524.86111 -524.86111 0.18530677 -0.58995575 0.077480816 1.0683952 -524.86111 0 110100 -524.86111 -524.86111 -0.034235939 -0.033412326 -0.018709768 -0.050585722 -524.86111 0 110190 -524.86111 -524.86111 -0.0035668492 0.029147128 -0.0030809112 -0.036766765 -524.86111 0 Loop time of 0.487457 on 1 procs for 219 steps with 116 atoms 41.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.861002276 -524.861105644 -524.861105644 Force two-norm initial, final = 0.361147 4.31204e-05 Force max component initial, final = 0.295052 2.9191e-05 Final line search alpha, max atom move = 1 2.9191e-05 Iterations, force evaluations = 219 438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42266 | 0.42266 | 0.42266 | 0.0 | 86.71 Neigh | 0.0015221 | 0.0015221 | 0.0015221 | 0.0 | 0.31 Comm | 0.0054498 | 0.0054498 | 0.0054498 | 0.0 | 1.12 Output | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.01 Modify | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.04 Other | | 0.05762 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 110190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110190 -524.8117 -524.8117 115.19157 339.9945 -169.48776 175.06797 -524.8117 0 110200 -524.81222 -524.81222 -15.986931 82.070799 31.213739 -161.24533 -524.81222 0 110300 -524.8123 -524.8123 -0.61411676 0.097436771 -1.6109802 -0.32880684 -524.8123 0 110400 -524.8123 -524.8123 -0.030714685 0.23836864 -0.0037540833 -0.32675861 -524.8123 0 110500 -524.8123 -524.8123 -0.098135384 -0.11935694 -0.12760134 -0.047447876 -524.8123 0 110569 -524.8123 -524.8123 0.0382893 -0.013072962 0.054191359 0.073749501 -524.8123 0 Loop time of 0.734847 on 1 procs for 379 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 = -524.811699069 -524.812295906 -524.812295906 Force two-norm initial, final = 0.354988 8.12021e-05 Force max component initial, final = 0.269936 5.85544e-05 Final line search alpha, max atom move = 1 5.85544e-05 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57337 | 0.57337 | 0.57337 | 0.0 | 78.03 Neigh | 0.037974 | 0.037974 | 0.037974 | 0.0 | 5.17 Comm | 0.013472 | 0.013472 | 0.013472 | 0.0 | 1.83 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.01 Modify | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.05 Other | | 0.1096 | | | 14.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 110569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110569 -524.73445 -524.73445 214.40645 301.73616 -70.864713 412.3479 -524.73445 0 110600 -524.73611 -524.73611 0.25276356 11.779835 -1.7311022 -9.2904418 -524.73611 0 110700 -524.73621 -524.73621 -1.1965806 -9.6173079 -3.1123176 9.1398837 -524.73621 0 110800 -524.73621 -524.73621 3.0130273 2.1139661 5.0579983 1.8671174 -524.73621 0 110900 -524.73621 -524.73621 -0.29558742 -1.4213843 0.83465458 -0.30003255 -524.73621 0 111000 -524.73621 -524.73621 0.0023692854 -0.042723007 0.043702999 0.0061278643 -524.73621 0 111030 -524.73621 -524.73621 0.035722857 0.073351097 0.060734469 -0.026916994 -524.73621 0 Loop time of 0.938808 on 1 procs for 461 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 = -524.734453098 -524.736208727 -524.736208727 Force two-norm initial, final = 0.458217 7.88356e-05 Force max component initial, final = 0.327415 5.82515e-05 Final line search alpha, max atom move = 1 5.82515e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80104 | 0.80104 | 0.80104 | 0.0 | 85.33 Neigh | 0.023815 | 0.023815 | 0.023815 | 0.0 | 2.54 Comm | 0.037174 | 0.037174 | 0.037174 | 0.0 | 3.96 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.01 Modify | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.05 Other | | 0.07624 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111030 -524.63509 -524.63509 274.57965 214.67263 -4.247501 613.31381 -524.63509 0 111100 -524.63823 -524.63823 -6.7553799 10.07078 -5.8932639 -24.443656 -524.63823 0 111200 -524.63828 -524.63828 -0.023521091 0.77044038 0.67095913 -1.5119628 -524.63828 0 111300 -524.63828 -524.63828 1.2284392 1.4286418 0.84409339 1.4125824 -524.63828 0 111400 -524.63828 -524.63828 -0.028479749 -0.03891546 0.00030150761 -0.046825295 -524.63828 0 111500 -524.63828 -524.63828 3.5563193e-05 0.00018228811 -0.0011745921 0.0010989935 -524.63828 0 111575 -524.63828 -524.63828 -0.00045662807 -0.00044649915 -0.0005216817 -0.00040170336 -524.63828 0 Loop time of 1.16089 on 1 procs for 545 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 = -524.635087275 -524.638280059 -524.638280059 Force two-norm initial, final = 0.583216 6.40281e-07 Force max component initial, final = 0.487092 4.14437e-07 Final line search alpha, max atom move = 1 4.14437e-07 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95628 | 0.95628 | 0.95628 | 0.0 | 82.37 Neigh | 0.079253 | 0.079253 | 0.079253 | 0.0 | 6.83 Comm | 0.017419 | 0.017419 | 0.017419 | 0.0 | 1.50 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.04 Other | | 0.1073 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 80 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 : 111575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111575 -524.5197 -524.5197 267.50788 51.16318 1.058004 750.30245 -524.5197 0 111600 -524.52372 -524.52372 -19.332773 -19.433442 -27.481732 -11.083145 -524.52372 0 111700 -524.52407 -524.52407 -0.76852993 -0.055369122 -2.9032989 0.65307821 -524.52407 0 111800 -524.52407 -524.52407 0.72870692 0.7604906 -0.52859721 1.9542274 -524.52407 0 111900 -524.52407 -524.52407 -0.42078541 -0.42757092 -0.14294089 -0.69184444 -524.52407 0 112000 -524.52407 -524.52407 -0.98434513 -1.4257848 0.3030939 -1.8303445 -524.52407 0 112100 -524.52407 -524.52407 -0.17539079 0.22833723 -0.10827152 -0.64623809 -524.52407 0 112200 -524.52407 -524.52407 0.2432795 0.084373474 0.30267061 0.3427944 -524.52407 0 112225 -524.52407 -524.52407 0.095221162 0.07621814 0.036221578 0.17322377 -524.52407 0 Loop time of 1.43375 on 1 procs for 650 steps with 116 atoms 44.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.51970333 -524.524069561 -524.524069561 Force two-norm initial, final = 0.675199 0.000182507 Force max component initial, final = 0.596062 0.000137609 Final line search alpha, max atom move = 1 0.000137609 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1645 | 1.1645 | 1.1645 | 0.0 | 81.22 Neigh | 0.10178 | 0.10178 | 0.10178 | 0.0 | 7.10 Comm | 0.074973 | 0.074973 | 0.074973 | 0.0 | 5.23 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.04 Other | | 0.09182 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 77 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112225 -524.39499 -524.39499 343.57132 29.306271 87.628196 913.77949 -524.39499 0 112300 -524.40054 -524.40054 26.659726 -18.621232 30.34263 68.257779 -524.40054 0 112400 -524.40063 -524.40063 3.2520743 2.8616555 2.525843 4.3687243 -524.40063 0 112500 -524.40063 -524.40063 0.060422404 0.32064941 1.0435218 -1.182904 -524.40063 0 112600 -524.40063 -524.40063 0.068993567 0.12000376 -0.0018124146 0.088789356 -524.40063 0 112700 -524.40063 -524.40063 0.0021587931 0.0063904947 -0.0019618732 0.0020477578 -524.40063 0 112800 -524.40063 -524.40063 0.00059835476 -0.0017505372 0.0010365357 0.0025090658 -524.40063 0 112893 -524.40063 -524.40063 -5.6742878e-06 3.6936189e-07 -5.0645126e-05 3.3252901e-05 -524.40063 0 Loop time of 1.34703 on 1 procs for 668 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.394994667 -524.400632263 -524.400632263 Force two-norm initial, final = 0.810321 4.90606e-08 Force max component initial, final = 0.72616 4.02599e-08 Final line search alpha, max atom move = 1 4.02599e-08 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1464 | 1.1464 | 1.1464 | 0.0 | 85.11 Neigh | 0.06888 | 0.06888 | 0.06888 | 0.0 | 5.11 Comm | 0.041143 | 0.041143 | 0.041143 | 0.0 | 3.05 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00056362 | 0.00056362 | 0.00056362 | 0.0 | 0.04 Other | | 0.08994 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 62 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112893 -524.27011 -524.27011 318.53619 -78.737676 85.694313 948.65194 -524.27011 0 112900 -524.27425 -524.27425 -48.949368 -141.60102 -220.67481 215.42773 -524.27425 0 113000 -524.27629 -524.27629 -10.694671 -2.9966698 10.059455 -39.146797 -524.27629 0 113100 -524.27631 -524.27631 -0.036672167 0.44104732 0.0046060449 -0.55566987 -524.27631 0 113200 -524.27631 -524.27631 0.055637893 0.01485269 0.014114013 0.13794698 -524.27631 0 113285 -524.27631 -524.27631 -0.0075381554 -0.01285167 -0.014061974 0.0042991778 -524.27631 0 Loop time of 0.90701 on 1 procs for 392 steps with 116 atoms 47.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.270106655 -524.276311218 -524.276311218 Force two-norm initial, final = 0.84074 1.9336e-05 Force max component initial, final = 0.754175 1.11831e-05 Final line search alpha, max atom move = 1 1.11831e-05 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65186 | 0.65186 | 0.65186 | 0.0 | 71.87 Neigh | 0.12791 | 0.12791 | 0.12791 | 0.0 | 14.10 Comm | 0.0147 | 0.0147 | 0.0147 | 0.0 | 1.62 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.01 Modify | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.04 Other | | 0.1121 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 119 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 : 113285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113285 -524.14843 -524.14843 240.78958 -245.87943 46.449052 921.79912 -524.14843 0 113300 -524.15308 -524.15308 39.395629 36.625955 38.644895 42.916036 -524.15308 0 113400 -524.15389 -524.15389 5.7018346 8.7635833 7.5321247 0.80979592 -524.15389 0 113500 -524.15389 -524.15389 -0.63895497 0.35489441 -2.0896032 -0.18215607 -524.15389 0 113600 -524.15389 -524.15389 -0.12216189 -0.057913508 -0.11065137 -0.1979208 -524.15389 0 113661 -524.15389 -524.15389 -0.070061036 -0.073229813 -0.063301154 -0.073652142 -524.15389 0 Loop time of 0.842954 on 1 procs for 376 steps with 116 atoms 45.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.148426256 -524.153892629 -524.153892629 Force two-norm initial, final = 0.831011 9.73633e-05 Force max component initial, final = 0.733146 5.85739e-05 Final line search alpha, max atom move = 1 5.85739e-05 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.665 | 0.665 | 0.665 | 0.0 | 78.89 Neigh | 0.088554 | 0.088554 | 0.088554 | 0.0 | 10.51 Comm | 0.011163 | 0.011163 | 0.011163 | 0.0 | 1.32 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.01 Modify | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.04 Other | | 0.07782 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 113661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113661 -524.03115 -524.03115 215.72602 -250.52013 18.539076 879.15911 -524.03115 0 113700 -524.03566 -524.03566 91.725708 92.980195 91.317213 90.879717 -524.03566 0 113800 -524.03604 -524.03604 -17.009431 15.510163 -31.581298 -34.957157 -524.03604 0 113900 -524.03606 -524.03606 3.0911595 6.5553248 10.088603 -7.3704489 -524.03606 0 114000 -524.03606 -524.03606 -0.06957617 0.1710708 -0.24136137 -0.13843793 -524.03606 0 114100 -524.03606 -524.03606 -0.034477773 -0.022088503 -0.045878505 -0.035466311 -524.03606 0 114200 -524.03606 -524.03606 -0.0020033905 -0.0016774496 -0.0030582179 -0.0012745039 -524.03606 0 114220 -524.03606 -524.03606 -0.00012638488 -0.00062829423 0.00082173279 -0.00057259319 -524.03606 0 Loop time of 1.18685 on 1 procs for 559 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 = -524.031149885 -524.036056668 -524.036056668 Force two-norm initial, final = 0.792671 9.48167e-07 Force max component initial, final = 0.699488 6.53996e-07 Final line search alpha, max atom move = 1 6.53996e-07 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97024 | 0.97024 | 0.97024 | 0.0 | 81.75 Neigh | 0.081037 | 0.081037 | 0.081037 | 0.0 | 6.83 Comm | 0.044083 | 0.044083 | 0.044083 | 0.0 | 3.71 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.05 Other | | 0.09081 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 118 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 : 114220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114220 -523.92307 -523.92307 226.27964 -173.84374 26.040561 826.6421 -523.92307 0 114300 -523.92732 -523.92732 -16.941661 36.210609 -42.538777 -44.496816 -523.92732 0 114400 -523.92738 -523.92738 -2.9283735 1.2863566 -4.1544126 -5.9170646 -523.92738 0 114500 -523.92738 -523.92738 -1.4095375 -0.24694826 -2.9385612 -1.0431032 -523.92738 0 114600 -523.92738 -523.92738 -0.08243491 -0.058457456 -0.2565368 0.06768953 -523.92738 0 114684 -523.92738 -523.92738 -0.00026767598 -0.0026889213 0.0051829579 -0.0032970645 -523.92738 0 Loop time of 1.21317 on 1 procs for 464 steps with 116 atoms 42.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.923069242 -523.927378552 -523.927378552 Force two-norm initial, final = 0.731969 5.70748e-06 Force max component initial, final = 0.657938 4.12656e-06 Final line search alpha, max atom move = 1 4.12656e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0552 | 1.0552 | 1.0552 | 0.0 | 86.98 Neigh | 0.06414 | 0.06414 | 0.06414 | 0.0 | 5.29 Comm | 0.024708 | 0.024708 | 0.024708 | 0.0 | 2.04 Output | 7.2479e-05 | 7.2479e-05 | 7.2479e-05 | 0.0 | 0.01 Modify | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.04 Other | | 0.06862 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114684 -523.82887 -523.82887 267.23879 -32.968346 64.369365 770.31535 -523.82887 0 114700 -523.83178 -523.83178 12.369766 8.961961 -50.593984 78.741322 -523.83178 0 114800 -523.83261 -523.83261 -2.666627 -2.0600022 -2.9225122 -3.0173667 -523.83261 0 114900 -523.83262 -523.83262 -0.72392892 -0.036081444 -0.89821577 -1.2374895 -523.83262 0 115000 -523.83262 -523.83262 -1.3032512 -0.537191 -1.2258198 -2.1467427 -523.83262 0 115100 -523.83262 -523.83262 0.013869923 0.022819393 -0.019723746 0.038514121 -523.83262 0 115200 -523.83262 -523.83262 0.025398764 0.053457032 0.01628579 0.0064534691 -523.83262 0 115230 -523.83262 -523.83262 0.0031457411 0.017400273 -0.014150328 0.0061872789 -523.83262 0 Loop time of 1.8149 on 1 procs for 546 steps with 116 atoms 33.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.828869259 -523.832618048 -523.832618048 Force two-norm initial, final = 0.668715 2.60569e-05 Force max component initial, final = 0.613333 1.38603e-05 Final line search alpha, max atom move = 1 1.38603e-05 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5213 | 1.5213 | 1.5213 | 0.0 | 83.83 Neigh | 0.11766 | 0.11766 | 0.11766 | 0.0 | 6.48 Comm | 0.031442 | 0.031442 | 0.031442 | 0.0 | 1.73 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.03 Other | | 0.1437 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 71 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115230 -523.75342 -523.75342 329.66756 170.53459 104.04403 714.42405 -523.75342 0 115300 -523.75662 -523.75662 -10.144901 -7.4843191 -12.584613 -10.365771 -523.75662 0 115400 -523.75667 -523.75667 -8.5900404 -12.707187 -4.3594599 -8.7034744 -523.75667 0 115500 -523.75667 -523.75667 0.93613457 1.2602304 0.84010112 0.70807221 -523.75667 0 115600 -523.75667 -523.75667 -0.00033927729 -0.028226329 0.0261985 0.0010099976 -523.75667 0 115700 -523.75667 -523.75667 0.0001502874 -0.0023951013 0.00235634 0.0004896234 -523.75667 0 115800 -523.75667 -523.75667 1.7411777e-05 2.0596908e-05 1.5559074e-05 1.6079347e-05 -523.75667 0 115811 -523.75667 -523.75667 -4.6474887e-06 -1.7185893e-05 3.0328938e-06 2.1053331e-07 -523.75667 0 Loop time of 1.35499 on 1 procs for 581 steps with 116 atoms 45.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.753421899 -523.75667254 -523.75667254 Force two-norm initial, final = 0.634011 1.39825e-08 Force max component initial, final = 0.569064 1.36948e-08 Final line search alpha, max atom move = 1 1.36948e-08 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0965 | 1.0965 | 1.0965 | 0.0 | 80.92 Neigh | 0.065348 | 0.065348 | 0.065348 | 0.0 | 4.82 Comm | 0.090116 | 0.090116 | 0.090116 | 0.0 | 6.65 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.04 Other | | 0.1023 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 115811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115811 -523.70105 -523.70105 376.15101 349.29239 138.01872 641.14191 -523.70105 0 115900 -523.70363 -523.70363 0.71511127 15.1692 35.708113 -48.731978 -523.70363 0 116000 -523.70369 -523.70369 -1.7464657 -0.32299006 -10.032712 5.1163052 -523.70369 0 116100 -523.7037 -523.7037 -0.18015251 -0.52854458 -0.22282564 0.21091269 -523.7037 0 116200 -523.7037 -523.7037 0.7833419 0.60252284 1.8722492 -0.12474633 -523.7037 0 116262 -523.7037 -523.7037 0.0039197918 0.0053609065 -0.0089284152 0.015326884 -523.7037 0 Loop time of 1.06531 on 1 procs for 451 steps with 116 atoms 42.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.701054724 -523.703696055 -523.703696055 Force two-norm initial, final = 0.622778 1.8321e-05 Force max component initial, final = 0.510928 1.22154e-05 Final line search alpha, max atom move = 1 1.22154e-05 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83373 | 0.83373 | 0.83373 | 0.0 | 78.26 Neigh | 0.089252 | 0.089252 | 0.089252 | 0.0 | 8.38 Comm | 0.046223 | 0.046223 | 0.046223 | 0.0 | 4.34 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.01 Modify | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.04 Other | | 0.09565 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 71 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116262 -523.67149 -523.67149 276.11988 213.74971 149.82017 464.78974 -523.67149 0 116300 -523.67268 -523.67268 -108.67801 -72.623375 -138.86985 -114.54082 -523.67268 0 116400 -523.67286 -523.67286 2.4230652 3.38944 2.2846424 1.5951131 -523.67286 0 116500 -523.67286 -523.67286 0.22042705 0.30796878 0.067158692 0.28615369 -523.67286 0 116600 -523.67286 -523.67286 -0.036492697 0.020412104 -0.07898218 -0.050908015 -523.67286 0 116676 -523.67286 -523.67286 -0.0012026957 -0.0012718533 -0.0012692758 -0.0010669579 -523.67286 0 Loop time of 0.925683 on 1 procs for 414 steps with 116 atoms 44.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.671493363 -523.672863419 -523.672863419 Force two-norm initial, final = 0.444476 1.76649e-06 Force max component initial, final = 0.370575 1.01437e-06 Final line search alpha, max atom move = 1 1.01437e-06 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81197 | 0.81197 | 0.81197 | 0.0 | 87.72 Neigh | 0.058074 | 0.058074 | 0.058074 | 0.0 | 6.27 Comm | 0.023052 | 0.023052 | 0.023052 | 0.0 | 2.49 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01 Modify | 0.00035357 | 0.00035357 | 0.00035357 | 0.0 | 0.04 Other | | 0.03217 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116676 -523.65764 -523.65764 134.5963 33.370097 107.79509 262.62372 -523.65764 0 116700 -523.65794 -523.65794 -6.3044576 -3.8891294 -4.8561841 -10.168059 -523.65794 0 116800 -523.65805 -523.65805 -10.147855 -10.937927 -5.0913921 -14.414246 -523.65805 0 116900 -523.65805 -523.65805 -0.17435315 0.032668693 -0.3872466 -0.16848155 -523.65805 0 117000 -523.65805 -523.65805 -0.0090378558 -0.050177771 -0.011885177 0.03494938 -523.65805 0 117100 -523.65805 -523.65805 -0.00089545326 0.003853314 0.002619828 -0.0091595017 -523.65805 0 117124 -523.65805 -523.65805 5.9678839e-06 0.00013347735 -0.00018596937 7.0395674e-05 -523.65805 0 Loop time of 0.89606 on 1 procs for 448 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 = -523.657639881 -523.658046865 -523.658046865 Force two-norm initial, final = 0.236911 2.95286e-07 Force max component initial, final = 0.209467 1.48355e-07 Final line search alpha, max atom move = 1 1.48355e-07 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72796 | 0.72796 | 0.72796 | 0.0 | 81.24 Neigh | 0.050161 | 0.050161 | 0.050161 | 0.0 | 5.60 Comm | 0.023897 | 0.023897 | 0.023897 | 0.0 | 2.67 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.04 Other | | 0.09355 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 117124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117124 -523.65695 -523.65695 31.918205 33.251917 -12.304986 74.807682 -523.65695 0 117200 -523.65697 -523.65697 0.12453938 0.043648552 0.18937714 0.14059244 -523.65697 0 117300 -523.65697 -523.65697 -0.14013713 0.16986743 -0.15156468 -0.43871414 -523.65697 0 117397 -523.65697 -523.65697 0.0066605226 0.012485387 -0.009804615 0.017300796 -523.65697 0 Loop time of 0.551923 on 1 procs for 273 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 = -523.656952154 -523.656971201 -523.656971201 Force two-norm initial, final = 0.0666967 2.01178e-05 Force max component initial, final = 0.0596784 1.38018e-05 Final line search alpha, max atom move = 1 1.38018e-05 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48653 | 0.48653 | 0.48653 | 0.0 | 88.15 Neigh | 0.0060298 | 0.0060298 | 0.0060298 | 0.0 | 1.09 Comm | 0.023552 | 0.023552 | 0.023552 | 0.0 | 4.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.01 Modify | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.05 Other | | 0.03551 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117397 -523.66916 -523.66916 -86.875134 27.543075 -138.9254 -149.24307 -523.66916 0 117400 -523.66918 -523.66918 97.96386 -37.732312 232.21954 99.404348 -523.66918 0 117500 -523.66935 -523.66935 0.88296418 0.82446206 1.0520796 0.77235088 -523.66935 0 117600 -523.66936 -523.66936 0.52130104 0.82429913 0.11140453 0.62819944 -523.66936 0 117700 -523.66936 -523.66936 0.11504697 -0.016057636 0.32482576 0.036372769 -523.66936 0 117800 -523.66936 -523.66936 -9.5493132e-05 -0.00020540911 0.00029325834 -0.00037432863 -523.66936 0 117900 -523.66936 -523.66936 -1.1011746e-06 6.9107069e-06 -8.4034537e-06 -1.8107768e-06 -523.66936 0 Loop time of 1.01053 on 1 procs for 503 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 = -523.669160496 -523.669355237 -523.669355237 Force two-norm initial, final = 0.171146 2.10329e-08 Force max component initial, final = 0.119065 6.70367e-09 Final line search alpha, max atom move = 1 6.70367e-09 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88278 | 0.88278 | 0.88278 | 0.0 | 87.36 Neigh | 0.038316 | 0.038316 | 0.038316 | 0.0 | 3.79 Comm | 0.034029 | 0.034029 | 0.034029 | 0.0 | 3.37 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.01 Modify | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.05 Other | | 0.05484 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 117900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117900 -523.69558 -523.69558 -227.0412 -78.48881 -195.05407 -407.58073 -523.69558 0 118000 -523.69666 -523.69666 -24.132868 -20.573999 -7.3383959 -44.48621 -523.69666 0 118100 -523.69668 -523.69668 1.4766165 0.85370291 5.2332852 -1.6571386 -523.69668 0 118200 -523.69668 -523.69668 0.024478252 -0.069506528 0.00072786582 0.14221342 -523.69668 0 118291 -523.69668 -523.69668 -0.00092099192 -2.4687022e-05 -0.0026428474 -9.5441372e-05 -523.69668 0 Loop time of 1.01501 on 1 procs for 391 steps with 116 atoms 44.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.69558422 -523.696683254 -523.696683254 Force two-norm initial, final = 0.381735 1.34307e-05 Force max component initial, final = 0.325121 3.07596e-06 Final line search alpha, max atom move = 1 3.07596e-06 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79032 | 0.79032 | 0.79032 | 0.0 | 77.86 Neigh | 0.086613 | 0.086613 | 0.086613 | 0.0 | 8.53 Comm | 0.031158 | 0.031158 | 0.031158 | 0.0 | 3.07 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.01 Modify | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.04 Other | | 0.1064 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118291 -523.74239 -523.74239 -406.30579 -320.13308 -198.89548 -699.88882 -523.74239 0 118300 -523.74396 -523.74396 -504.79966 -636.72605 -203.33256 -674.34038 -523.74396 0 118400 -523.7452 -523.7452 20.182421 30.541469 -5.0385716 35.044367 -523.7452 0 118500 -523.74521 -523.74521 -1.3090496 -4.0604846 1.7267706 -1.5934347 -523.74521 0 118600 -523.74521 -523.74521 -0.25318955 -3.1957895 2.0250724 0.4111484 -523.74521 0 118700 -523.74521 -523.74521 0.0077027995 0.014967958 0.032692342 -0.024551902 -523.74521 0 118714 -523.74521 -523.74521 0.018634967 0.038925576 0.008681317 0.0082980063 -523.74521 0 Loop time of 0.999946 on 1 procs for 423 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 = -523.74239216 -523.745211715 -523.745211715 Force two-norm initial, final = 0.658841 5.79737e-05 Force max component initial, final = 0.558103 3.10262e-05 Final line search alpha, max atom move = 1 3.10262e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76564 | 0.76564 | 0.76564 | 0.0 | 76.57 Neigh | 0.10081 | 0.10081 | 0.10081 | 0.0 | 10.08 Comm | 0.02628 | 0.02628 | 0.02628 | 0.0 | 2.63 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.010285 | 0.010285 | 0.010285 | 0.0 | 1.03 Other | | 0.09683 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 118714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118714 -523.81401 -523.81401 -417.32737 -223.07178 -171.06684 -857.8435 -523.81401 0 118800 -523.81776 -523.81776 7.8378133 -42.967828 26.67339 39.807878 -523.81776 0 118900 -523.8178 -523.8178 2.4163123 10.836965 3.2398717 -6.8278998 -523.8178 0 119000 -523.8178 -523.8178 -1.5296556 -4.0681056 2.8842812 -3.4051424 -523.8178 0 119100 -523.8178 -523.8178 0.39077006 0.59351133 0.12306308 0.45573576 -523.8178 0 119200 -523.8178 -523.8178 0.066085602 0.056320669 0.077865179 0.064070959 -523.8178 0 119300 -523.8178 -523.8178 0.068679654 0.10826274 0.058669436 0.039106789 -523.8178 0 119400 -523.8178 -523.8178 0.004365575 0.02001271 -0.0053444746 -0.0015715107 -523.8178 0 119491 -523.8178 -523.8178 -0.00015721273 -6.3491201e-05 -0.00026085429 -0.0001472927 -523.8178 0 Loop time of 2.02305 on 1 procs for 777 steps with 116 atoms 45.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.814010908 -523.817802612 -523.817802612 Force two-norm initial, final = 0.753307 2.44404e-07 Force max component initial, final = 0.683698 2.07798e-07 Final line search alpha, max atom move = 1 2.07798e-07 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.615 | 1.615 | 1.615 | 0.0 | 79.83 Neigh | 0.096844 | 0.096844 | 0.096844 | 0.0 | 4.79 Comm | 0.10813 | 0.10813 | 0.10813 | 0.0 | 5.34 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00088525 | 0.00088525 | 0.00088525 | 0.0 | 0.04 Other | | 0.202 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 98 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119491 -523.9066 -523.9066 -376.59573 -25.338039 -131.83965 -972.60949 -523.9066 0 119500 -523.90964 -523.90964 -23.539517 271.18622 131.28914 -473.09391 -523.90964 0 119600 -523.911 -523.911 -17.480641 3.124329 -29.993644 -25.572607 -523.911 0 119700 -523.91103 -523.91103 0.67120375 -6.5244897 9.9813493 -1.4432484 -523.91103 0 119800 -523.91103 -523.91103 -0.68191472 -0.66605671 -0.11752686 -1.2621606 -523.91103 0 119900 -523.91103 -523.91103 0.0030218008 -0.049223351 0.077597923 -0.019309169 -523.91103 0 119968 -523.91103 -523.91103 -0.0022117497 0.015960077 0.00028380595 -0.022879132 -523.91103 0 Loop time of 1.30258 on 1 procs for 477 steps with 116 atoms 41.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.906600758 -523.911030765 -523.911030765 Force two-norm initial, final = 0.82276 3.13889e-05 Force max component initial, final = 0.774763 1.8225e-05 Final line search alpha, max atom move = 1 1.8225e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0298 | 1.0298 | 1.0298 | 0.0 | 79.06 Neigh | 0.11431 | 0.11431 | 0.11431 | 0.0 | 8.78 Comm | 0.024937 | 0.024937 | 0.024937 | 0.0 | 1.91 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.04 Other | | 0.1329 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119968 -524.01488 -524.01488 -356.67522 116.61624 -91.079125 -1095.5628 -524.01488 0 120000 -524.01964 -524.01964 -76.665958 -78.897179 -34.386765 -116.71393 -524.01964 0 120100 -524.02003 -524.02003 7.9909382 9.2467369 7.7183946 7.0076831 -524.02003 0 120200 -524.02004 -524.02004 -1.3890707 -0.44353621 1.5668698 -5.2905459 -524.02004 0 120300 -524.02004 -524.02004 -1.4418234 -4.3908603 -1.0252901 1.09068 -524.02004 0 120400 -524.02004 -524.02004 -0.49751763 -0.71705636 -0.49701514 -0.27848138 -524.02004 0 120500 -524.02004 -524.02004 0.032151133 0.091126553 0.032651444 -0.027324597 -524.02004 0 120600 -524.02004 -524.02004 -0.0022708671 -0.0073850495 -0.0060657998 0.006638248 -524.02004 0 120700 -524.02004 -524.02004 -0.005826729 -0.0076014536 -0.0062718063 -0.0036069272 -524.02004 0 120727 -524.02004 -524.02004 -3.3113496e-06 0.00018498828 -0.00032220074 0.00012727841 -524.02004 0 Loop time of 2.17824 on 1 procs for 759 steps with 116 atoms 40.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.014880907 -524.020042779 -524.020042779 Force two-norm initial, final = 0.9256 4.25176e-07 Force max component initial, final = 0.872301 2.56446e-07 Final line search alpha, max atom move = 1 2.56446e-07 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7195 | 1.7195 | 1.7195 | 0.0 | 78.94 Neigh | 0.18218 | 0.18218 | 0.18218 | 0.0 | 8.36 Comm | 0.066452 | 0.066452 | 0.066452 | 0.0 | 3.05 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.01 Modify | 0.00088334 | 0.00088334 | 0.00088334 | 0.0 | 0.04 Other | | 0.209 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 94 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120727 -524.13399 -524.13399 -366.04806 188.78112 -66.367572 -1220.5577 -524.13399 0 120800 -524.13983 -524.13983 -138.86309 -75.614833 -147.00439 -193.97006 -524.13983 0 120900 -524.13997 -524.13997 0.064476496 0.047927983 0.24672581 -0.1012243 -524.13997 0 121000 -524.13997 -524.13997 0.30125205 0.048143871 0.66784106 0.18777123 -524.13997 0 121100 -524.13997 -524.13997 0.05055412 0.15436713 0.20705638 -0.20976115 -524.13997 0 121184 -524.13997 -524.13997 -0.0035230629 -0.0035633768 -0.0039813188 -0.0030244931 -524.13997 0 Loop time of 1.31587 on 1 procs for 457 steps with 116 atoms 38.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.133985989 -524.139970812 -524.139970812 Force two-norm initial, final = 1.03368 5.69312e-06 Force max component initial, final = 0.971414 3.16756e-06 Final line search alpha, max atom move = 1 3.16756e-06 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.132 | 1.132 | 1.132 | 0.0 | 86.03 Neigh | 0.080682 | 0.080682 | 0.080682 | 0.0 | 6.13 Comm | 0.051304 | 0.051304 | 0.051304 | 0.0 | 3.90 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Modify | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.04 Other | | 0.05132 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 121184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121184 -524.25927 -524.25927 -413.85296 192.04204 -81.487015 -1352.1139 -524.25927 0 121200 -524.26508 -524.26508 54.224099 112.48666 14.803689 35.38195 -524.26508 0 121300 -524.26636 -524.26636 -9.0893447 -11.553393 -6.7772763 -8.9373646 -524.26636 0 121400 -524.26636 -524.26636 -1.131499 -0.71919893 -1.8139468 -0.86135118 -524.26636 0 121500 -524.26636 -524.26636 0.14619611 0.2962435 -0.38643521 0.52878004 -524.26636 0 121600 -524.26636 -524.26636 -0.01801627 -0.044975905 -0.005364471 -0.003708434 -524.26636 0 121617 -524.26636 -524.26636 0.00015837657 -1.0123869e-05 -0.00099978915 0.0014850427 -524.26636 0 Loop time of 1.11897 on 1 procs for 433 steps with 116 atoms 45.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.259268071 -524.266364348 -524.266364348 Force two-norm initial, final = 1.14098 2.30258e-06 Force max component initial, final = 1.07568 1.18156e-06 Final line search alpha, max atom move = 1 1.18156e-06 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91679 | 0.91679 | 0.91679 | 0.0 | 81.93 Neigh | 0.087758 | 0.087758 | 0.087758 | 0.0 | 7.84 Comm | 0.015739 | 0.015739 | 0.015739 | 0.0 | 1.41 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.04 Other | | 0.0981 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 68 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 121617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121617 -524.38984 -524.38984 -647.51502 -47.119272 -150.7847 -1744.6411 -524.38984 0 121700 -524.40049 -524.40049 11.17337 -0.306641 35.961386 -2.1346341 -524.40049 0 121800 -524.40074 -524.40074 -4.4390581 -3.7472489 -7.1067246 -2.4632009 -524.40074 0 121900 -524.40074 -524.40074 0.17697857 0.59267431 0.33948227 -0.40122087 -524.40074 0 122000 -524.40074 -524.40074 -0.0084022693 -0.31272752 0.34424992 -0.056729214 -524.40074 0 122100 -524.40074 -524.40074 0.012402242 -0.0062039374 -0.023005808 0.06641647 -524.40074 0 122134 -524.40074 -524.40074 0.0042746579 0.0085153149 0.0053028478 -0.00099418919 -524.40074 0 Loop time of 0.712728 on 1 procs for 517 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 = -524.389835967 -524.400741993 -524.400741993 Force two-norm initial, final = 1.44669 8.02205e-06 Force max component initial, final = 1.38735 6.76595e-06 Final line search alpha, max atom move = 1 6.76595e-06 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57935 | 0.57935 | 0.57935 | 0.0 | 81.29 Neigh | 0.051136 | 0.051136 | 0.051136 | 0.0 | 7.17 Comm | 0.018608 | 0.018608 | 0.018608 | 0.0 | 2.61 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.08 Other | | 0.06298 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 85 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122134 -524.53419 -524.53419 -784.41955 -214.76526 -164.31224 -1974.1812 -524.53419 0 122200 -524.54611 -524.54611 -6.2206354 -58.381353 1.9898152 37.729631 -524.54611 0 122300 -524.54637 -524.54637 -1.8051482 11.201463 5.795878 -22.412785 -524.54637 0 122400 -524.54638 -524.54638 2.0015605 4.3088125 1.6097511 0.08611771 -524.54638 0 122500 -524.54638 -524.54638 -3.5646899 -4.8159221 -3.7317872 -2.1463605 -524.54638 0 122600 -524.54638 -524.54638 0.030124497 0.60834548 -0.31718905 -0.20078293 -524.54638 0 122700 -524.54638 -524.54638 0.00080635266 -0.00097973664 -0.00040776905 0.0038065637 -524.54638 0 122767 -524.54638 -524.54638 -0.00098101769 -0.00032668727 -0.0031618542 0.00054548836 -524.54638 0 Loop time of 1.21564 on 1 procs for 633 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 = -524.534192335 -524.546379165 -524.546379165 Force two-norm initial, final = 1.63765 3.96269e-06 Force max component initial, final = 1.56882 2.51096e-06 Final line search alpha, max atom move = 1 2.51096e-06 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0123 | 1.0123 | 1.0123 | 0.0 | 83.27 Neigh | 0.063705 | 0.063705 | 0.063705 | 0.0 | 5.24 Comm | 0.021214 | 0.021214 | 0.021214 | 0.0 | 1.75 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00063539 | 0.00063539 | 0.00063539 | 0.0 | 0.05 Other | | 0.1177 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 100 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122767 -524.6829 -524.6829 -666.02346 -179.6962 -50.46816 -1767.906 -524.6829 0 122800 -524.69125 -524.69125 -27.65446 -70.148937 53.629193 -66.443637 -524.69125 0 122900 -524.69232 -524.69232 -17.11484 -34.24149 -33.007891 15.904862 -524.69232 0 123000 -524.69236 -524.69236 -0.74956399 1.1094604 -1.4785048 -1.8796476 -524.69236 0 123100 -524.69236 -524.69236 -0.27873305 -0.01811521 0.18277297 -1.0008569 -524.69236 0 123200 -524.69236 -524.69236 0.045655257 -0.035260203 0.14454208 0.027683889 -524.69236 0 123281 -524.69236 -524.69236 0.0027184654 0.0026199299 0.0027936106 0.0027418558 -524.69236 0 Loop time of 1.14162 on 1 procs for 514 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 = -524.682896849 -524.692357146 -524.692357146 Force two-norm initial, final = 1.46471 4.68736e-06 Force max component initial, final = 1.40392 2.21724e-06 Final line search alpha, max atom move = 1 2.21724e-06 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84103 | 0.84103 | 0.84103 | 0.0 | 73.67 Neigh | 0.12658 | 0.12658 | 0.12658 | 0.0 | 11.09 Comm | 0.033152 | 0.033152 | 0.033152 | 0.0 | 2.90 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00052643 | 0.00052643 | 0.00052643 | 0.0 | 0.05 Other | | 0.1402 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 98 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 123281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123281 -524.81838 -524.81838 -609.14015 -314.11183 -16.443957 -1496.8647 -524.81838 0 123300 -524.8241 -524.8241 75.347019 178.81433 -62.07941 109.30614 -524.8241 0 123400 -524.82504 -524.82504 18.08708 -20.402789 -14.003401 88.66743 -524.82504 0 123500 -524.82508 -524.82508 -1.1566193 -1.7107605 -1.0536475 -0.70544999 -524.82508 0 123600 -524.82508 -524.82508 2.0956495 2.7366992 1.2573 2.2929494 -524.82508 0 123700 -524.82508 -524.82508 0.0068247714 -0.051008758 -0.093522963 0.16500603 -524.82508 0 123800 -524.82508 -524.82508 0.00099466724 0.0010569152 0.0035154667 -0.0015883801 -524.82508 0 123891 -524.82508 -524.82508 -3.832115e-05 -6.7472212e-05 -0.00028755874 0.0002400675 -524.82508 0 Loop time of 1.43119 on 1 procs for 610 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 = -524.81837792 -524.825079244 -524.825079244 Force two-norm initial, final = 1.26273 1.18502e-06 Force max component initial, final = 1.18804 2.6547e-07 Final line search alpha, max atom move = 1 2.6547e-07 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1616 | 1.1616 | 1.1616 | 0.0 | 81.17 Neigh | 0.090975 | 0.090975 | 0.090975 | 0.0 | 6.36 Comm | 0.049189 | 0.049189 | 0.049189 | 0.0 | 3.44 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.04 Other | | 0.1287 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 Neighbor list builds = 118 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 : 123891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123891 -524.9294 -524.9294 -488.16692 -400.41274 78.542285 -1142.6303 -524.9294 0 123900 -524.93227 -524.93227 535.2619 724.94848 416.66899 464.16823 -524.93227 0 124000 -524.93327 -524.93327 -7.0552585 -17.161674 -0.77679379 -3.2273075 -524.93327 0 124100 -524.93328 -524.93328 0.56166441 -0.34382411 1.0135779 1.0152395 -524.93328 0 124200 -524.93328 -524.93328 0.62209457 0.013475783 1.01508 0.83772793 -524.93328 0 124300 -524.93328 -524.93328 0.09203015 0.025072828 0.18266232 0.068355303 -524.93328 0 124400 -524.93328 -524.93328 -7.5180426e-05 0.082567341 -0.029282987 -0.053509896 -524.93328 0 124435 -524.93328 -524.93328 0.0022340944 0.0030225627 0.0010353262 0.0026443943 -524.93328 0 Loop time of 0.869214 on 1 procs for 544 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 = -524.929395453 -524.933280837 -524.933280837 Force two-norm initial, final = 1.00118 4.51063e-06 Force max component initial, final = 0.906491 2.39726e-06 Final line search alpha, max atom move = 1 2.39726e-06 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63507 | 0.63507 | 0.63507 | 0.0 | 73.06 Neigh | 0.13356 | 0.13356 | 0.13356 | 0.0 | 15.37 Comm | 0.046252 | 0.046252 | 0.046252 | 0.0 | 5.32 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.06 Other | | 0.05365 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19551 ave 19551 max 19551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19551 Ave neighs/atom = 168.543 Neighbor list builds = 87 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124435 -525.00561 -525.00561 -324.64229 -446.70494 214.81587 -742.03779 -525.00561 0 124500 -525.00723 -525.00723 -1.4334956 -6.2257576 13.197688 -11.272418 -525.00723 0 124600 -525.00726 -525.00726 -2.6122014 -7.3432942 -2.6853637 2.1920537 -525.00726 0 124700 -525.00726 -525.00726 0.36458392 0.63819881 0.21933731 0.23621562 -525.00726 0 124800 -525.00726 -525.00726 -0.0085786415 -0.0018230896 0.0071594242 -0.031072259 -525.00726 0 124874 -525.00726 -525.00726 -0.0039662891 -0.0060918059 -0.0057403767 -6.6684614e-05 -525.00726 0 Loop time of 0.505925 on 1 procs for 439 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 = -525.005612468 -525.00726151 -525.00726151 Force two-norm initial, final = 0.730946 1.47204e-05 Force max component initial, final = 0.5885 4.83096e-06 Final line search alpha, max atom move = 1 4.83096e-06 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41606 | 0.41606 | 0.41606 | 0.0 | 82.24 Neigh | 0.031191 | 0.031191 | 0.031191 | 0.0 | 6.17 Comm | 0.01489 | 0.01489 | 0.01489 | 0.0 | 2.94 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.02 Modify | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.09 Other | | 0.04325 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19599 ave 19599 max 19599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19599 Ave neighs/atom = 168.957 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124874 -525.04174 -525.04174 -171.17949 -496.82307 332.22627 -348.94168 -525.04174 0 124900 -525.04213 -525.04213 6.913824 5.0586358 6.4283928 9.2544435 -525.04213 0 125000 -525.04216 -525.04216 -0.2697336 -0.016328887 -0.072338282 -0.72053363 -525.04216 0 125100 -525.04216 -525.04216 0.11717082 0.077664513 0.29626963 -0.022421693 -525.04216 0 125200 -525.04216 -525.04216 0.047876216 0.09036961 0.03561951 0.017639527 -525.04216 0 125300 -525.04216 -525.04216 -0.00011967237 3.3668422e-05 -0.00020536226 -0.00018732328 -525.04216 0 125308 -525.04216 -525.04216 -2.1611163e-06 1.046272e-05 1.2098274e-05 -2.9044343e-05 -525.04216 0 Loop time of 0.713966 on 1 procs for 434 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.041744147 -525.042155677 -525.042155677 Force two-norm initial, final = 0.555497 5.83182e-08 Force max component initial, final = 0.393946 2.30302e-08 Final line search alpha, max atom move = 1 2.30302e-08 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63047 | 0.63047 | 0.63047 | 0.0 | 88.31 Neigh | 0.0084343 | 0.0084343 | 0.0084343 | 0.0 | 1.18 Comm | 0.012593 | 0.012593 | 0.012593 | 0.0 | 1.76 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.01 Modify | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.06 Other | | 0.06194 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 125308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125308 -525.03885 -525.03885 -36.645234 -530.07865 413.01901 7.1239329 -525.03885 0 125400 -525.03893 -525.03893 0.0021572079 0.0050141958 0.026593539 -0.025136112 -525.03893 0 125401 -525.03893 -525.03893 -0.008362692 -0.011198496 -0.067087024 0.053197444 -525.03893 0 Loop time of 0.224999 on 1 procs for 93 steps with 116 atoms 46.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.038846553 -525.038932118 -525.038932118 Force two-norm initial, final = 0.53283 8.15204e-05 Force max component initial, final = 0.420274 5.31779e-05 Final line search alpha, max atom move = 1 5.31779e-05 Iterations, force evaluations = 93 186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18797 | 0.18797 | 0.18797 | 0.0 | 83.54 Neigh | 0.0012853 | 0.0012853 | 0.0012853 | 0.0 | 0.57 Comm | 0.013661 | 0.013661 | 0.013661 | 0.0 | 6.07 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.05 Other | | 0.02195 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 125401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125401 -524.98902 -524.98902 187.76091 53.174088 43.397593 466.71105 -524.98902 0 125500 -524.98965 -524.98965 -4.8898358 -0.20195204 -6.7847602 -7.6827952 -524.98965 0 125600 -524.98966 -524.98966 -0.62954504 -0.68289023 -0.91682673 -0.28891816 -524.98966 0 125700 -524.98966 -524.98966 -0.078048733 0.0015887545 0.26505379 -0.50078874 -524.98966 0 125800 -524.98966 -524.98966 -0.33925784 -0.23099332 -0.46385012 -0.32293009 -524.98966 0 125853 -524.98966 -524.98966 0.0022073383 -0.0069819736 -0.018967302 0.03257129 -524.98966 0 Loop time of 1.02353 on 1 procs for 452 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 = -524.989023786 -524.989657855 -524.989657855 Force two-norm initial, final = 0.392089 3.05178e-05 Force max component initial, final = 0.370026 2.58229e-05 Final line search alpha, max atom move = 1 2.58229e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77188 | 0.77188 | 0.77188 | 0.0 | 75.41 Neigh | 0.070858 | 0.070858 | 0.070858 | 0.0 | 6.92 Comm | 0.064188 | 0.064188 | 0.064188 | 0.0 | 6.27 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.04 Other | | 0.1161 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 57 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 125853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125853 -524.94575 -524.94575 95.540173 -493.21686 399.83761 379.99977 -524.94575 0 125900 -524.94625 -524.94625 -0.16208609 4.398109 -26.903541 22.019174 -524.94625 0 126000 -524.94626 -524.94626 0.012421902 -0.2411018 2.1383751 -1.8600076 -524.94626 0 126100 -524.94626 -524.94626 0.12919977 -0.038927805 0.25987293 0.16665418 -524.94626 0 126166 -524.94626 -524.94626 -0.001504249 -0.062518644 0.0028470988 0.055158799 -524.94626 0 Loop time of 0.644482 on 1 procs for 313 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 = -524.945750876 -524.946261051 -524.946261051 Force two-norm initial, final = 0.594809 6.7016e-05 Force max component initial, final = 0.391084 4.95877e-05 Final line search alpha, max atom move = 1 4.95877e-05 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58245 | 0.58245 | 0.58245 | 0.0 | 90.38 Neigh | 0.01136 | 0.01136 | 0.01136 | 0.0 | 1.76 Comm | 0.02173 | 0.02173 | 0.02173 | 0.0 | 3.37 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Modify | 0.00030947 | 0.00030947 | 0.00030947 | 0.0 | 0.05 Other | | 0.02858 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126166 -524.88152 -524.88152 222.04528 -370.2576 421.44693 614.94651 -524.88152 0 126200 -524.8826 -524.8826 22.285731 14.465676 32.261235 20.130284 -524.8826 0 126300 -524.88267 -524.88267 7.417286 24.035323 -5.6388222 3.8553569 -524.88267 0 126400 -524.88268 -524.88268 -0.11920316 -0.16124366 -0.15185987 -0.044505959 -524.88268 0 126500 -524.88268 -524.88268 0.01373575 0.01507974 0.016918816 0.0092086928 -524.88268 0 126518 -524.88268 -524.88268 0.016551127 0.0068315816 0.0084198814 0.034401919 -524.88268 0 Loop time of 0.846033 on 1 procs for 352 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.881517073 -524.882675617 -524.882675617 Force two-norm initial, final = 0.677818 2.89682e-05 Force max component initial, final = 0.487637 2.72784e-05 Final line search alpha, max atom move = 1 2.72784e-05 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70138 | 0.70138 | 0.70138 | 0.0 | 82.90 Neigh | 0.054671 | 0.054671 | 0.054671 | 0.0 | 6.46 Comm | 0.021921 | 0.021921 | 0.021921 | 0.0 | 2.59 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.04 Other | | 0.06761 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126518 -524.80898 -524.80898 355.23146 -142.07267 420.17262 787.59444 -524.80898 0 126600 -524.81077 -524.81077 39.968505 48.700116 83.084259 -11.878861 -524.81077 0 126700 -524.81079 -524.81079 -0.43709659 -0.49103665 -0.24972624 -0.57052688 -524.81079 0 126800 -524.81079 -524.81079 -0.088414518 -0.054561309 -0.1313873 -0.079294943 -524.81079 0 126900 -524.81079 -524.81079 0.039473264 -0.048692551 0.052637397 0.11447495 -524.81079 0 126942 -524.81079 -524.81079 3.7842651e-05 0.0010251987 -0.00084210643 -6.9564278e-05 -524.81079 0 Loop time of 1.00638 on 1 procs for 424 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 = -524.808978974 -524.810787332 -524.810787332 Force two-norm initial, final = 0.742178 1.24198e-06 Force max component initial, final = 0.62463 8.13342e-07 Final line search alpha, max atom move = 1 8.13342e-07 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83525 | 0.83525 | 0.83525 | 0.0 | 82.99 Neigh | 0.026904 | 0.026904 | 0.026904 | 0.0 | 2.67 Comm | 0.042248 | 0.042248 | 0.042248 | 0.0 | 4.20 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.05 Other | | 0.1014 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126942 -524.74056 -524.74056 471.43169 131.78419 393.33071 889.18017 -524.74056 0 127000 -524.74276 -524.74276 -23.574104 58.429082 -131.85411 2.7027159 -524.74276 0 127100 -524.74281 -524.74281 0.58635522 -6.3626785 5.3747592 2.746985 -524.74281 0 127200 -524.74281 -524.74281 -3.0181188 -2.3636922 -2.0789934 -4.6116706 -524.74281 0 127300 -524.74281 -524.74281 -0.046931509 -0.055957144 -0.21490973 0.13007235 -524.74281 0 127400 -524.74281 -524.74281 -0.030738338 -0.011037149 -0.1003952 0.019217337 -524.74281 0 127425 -524.74281 -524.74281 0.0067544948 0.0097119869 0.0011913157 0.0093601817 -524.74281 0 Loop time of 1.09198 on 1 procs for 483 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 = -524.740561495 -524.742813835 -524.742813835 Force two-norm initial, final = 0.805851 1.1529e-05 Force max component initial, final = 0.705359 7.70653e-06 Final line search alpha, max atom move = 1 7.70653e-06 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86325 | 0.86325 | 0.86325 | 0.0 | 79.05 Neigh | 0.10231 | 0.10231 | 0.10231 | 0.0 | 9.37 Comm | 0.032635 | 0.032635 | 0.032635 | 0.0 | 2.99 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.05 Other | | 0.09318 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 127425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127425 -524.68523 -524.68523 470.62413 215.49496 319.68943 876.68802 -524.68523 0 127500 -524.68728 -524.68728 32.10358 -15.020641 107.3946 3.9367815 -524.68728 0 127600 -524.68732 -524.68732 -0.2127009 -0.23438978 1.9728416 -2.3765546 -524.68732 0 127700 -524.68732 -524.68732 0.048384135 0.067811818 0.039191468 0.03814912 -524.68732 0 127773 -524.68732 -524.68732 -0.028910317 -0.02130051 -0.039674065 -0.025756374 -524.68732 0 Loop time of 0.817363 on 1 procs for 348 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 = -524.685230781 -524.687322872 -524.687322872 Force two-norm initial, final = 0.783789 4.13544e-05 Force max component initial, final = 0.695668 3.14925e-05 Final line search alpha, max atom move = 1 3.14925e-05 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67752 | 0.67752 | 0.67752 | 0.0 | 82.89 Neigh | 0.067886 | 0.067886 | 0.067886 | 0.0 | 8.31 Comm | 0.012358 | 0.012358 | 0.012358 | 0.0 | 1.51 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.05 Other | | 0.05909 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 127773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127773 -524.64473 -524.64473 388.47942 146.45399 229.55217 789.43212 -524.64473 0 127800 -524.64611 -524.64611 39.231154 22.925476 59.514828 35.253157 -524.64611 0 127900 -524.64629 -524.64629 -1.6940723 -12.3736 2.1751257 5.1162572 -524.64629 0 128000 -524.64629 -524.64629 0.18049579 0.14626449 0.45747005 -0.062247182 -524.64629 0 128100 -524.64629 -524.64629 0.30669841 0.57055346 0.42479059 -0.075248827 -524.64629 0 128200 -524.64629 -524.64629 0.011005983 0.016779116 0.011016726 0.0052221064 -524.64629 0 128300 -524.64629 -524.64629 0.00014240095 0.00021494805 0.00070040224 -0.00048814743 -524.64629 0 128390 -524.64629 -524.64629 3.4167818e-05 -0.0002789352 8.4777309e-05 0.00029666134 -524.64629 0 Loop time of 1.26472 on 1 procs for 617 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 = -524.644731327 -524.646288631 -524.646288631 Force two-norm initial, final = 0.680199 3.31405e-07 Force max component initial, final = 0.626632 2.35486e-07 Final line search alpha, max atom move = 1 2.35486e-07 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0506 | 1.0506 | 1.0506 | 0.0 | 83.07 Neigh | 0.065352 | 0.065352 | 0.065352 | 0.0 | 5.17 Comm | 0.070421 | 0.070421 | 0.070421 | 0.0 | 5.57 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.05 Other | | 0.0777 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 128390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128390 -524.61769 -524.61769 260.74599 -28.950499 150.84266 660.34582 -524.61769 0 128400 -524.61829 -524.61829 -16.225351 1.8078882 -23.215755 -27.268187 -524.61829 0 128500 -524.61862 -524.61862 -1.409399 -4.2531656 -1.5041228 1.5290913 -524.61862 0 128600 -524.61862 -524.61862 1.3904064 1.8600943 1.0426674 1.2684574 -524.61862 0 128670 -524.61862 -524.61862 -0.034700135 -0.034598599 -0.041111728 -0.028390079 -524.61862 0 Loop time of 0.356474 on 1 procs for 280 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 = -524.617685115 -524.618617162 -524.618617162 Force two-norm initial, final = 0.547878 5.96784e-05 Force max component initial, final = 0.524315 3.265e-05 Final line search alpha, max atom move = 1 3.265e-05 Iterations, force evaluations = 280 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.303 | 0.303 | 0.303 | 0.0 | 85.00 Neigh | 0.021644 | 0.021644 | 0.021644 | 0.0 | 6.07 Comm | 0.0086317 | 0.0086317 | 0.0086317 | 0.0 | 2.42 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.01 Modify | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.08 Other | | 0.02288 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128670 -524.60131 -524.60131 207.0456 -30.470672 84.654994 566.95249 -524.60131 0 128700 -524.6018 -524.6018 -1.5512175 -3.3857818 -5.0131997 3.7453291 -524.6018 0 128800 -524.60189 -524.60189 0.48144442 0.82525487 0.70278391 -0.083705512 -524.60189 0 128900 -524.60189 -524.60189 0.033127327 -0.19877446 0.063420292 0.23473615 -524.60189 0 129000 -524.60189 -524.60189 0.028302638 0.010230038 0.057941957 0.01673592 -524.60189 0 129095 -524.60189 -524.60189 -4.4694688e-07 1.047533e-05 -1.2935544e-05 1.1193737e-06 -524.60189 0 Loop time of 0.646747 on 1 procs for 425 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 = -524.601310526 -524.601887987 -524.601887987 Force two-norm initial, final = 0.460412 1.85075e-08 Force max component initial, final = 0.450254 1.0275e-08 Final line search alpha, max atom move = 1 1.0275e-08 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52842 | 0.52842 | 0.52842 | 0.0 | 81.70 Neigh | 0.035225 | 0.035225 | 0.035225 | 0.0 | 5.45 Comm | 0.012001 | 0.012001 | 0.012001 | 0.0 | 1.86 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.06 Other | | 0.07065 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129095 -524.596 -524.596 199.20989 86.269964 25.583558 485.77613 -524.596 0 129100 -524.59615 -524.59615 1.6285499 -235.8473 3.6265245 237.10643 -524.59615 0 129200 -524.59636 -524.59636 0.76043243 1.746354 -0.023394081 0.55833734 -524.59636 0 129300 -524.59636 -524.59636 0.21123594 -0.25380899 0.19542188 0.69209492 -524.59636 0 129382 -524.59636 -524.59636 0.00075749943 0.0021881784 0.0034132555 -0.0033289356 -524.59636 0 Loop time of 0.454794 on 1 procs for 287 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 = -524.596002735 -524.596363411 -524.596363411 Force two-norm initial, final = 0.394662 1.19803e-05 Force max component initial, final = 0.385853 2.73962e-06 Final line search alpha, max atom move = 1 2.73962e-06 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37329 | 0.37329 | 0.37329 | 0.0 | 82.08 Neigh | 0.020712 | 0.020712 | 0.020712 | 0.0 | 4.55 Comm | 0.024462 | 0.024462 | 0.024462 | 0.0 | 5.38 Output | 5.3644e-05 | 5.3644e-05 | 5.3644e-05 | 0.0 | 0.01 Modify | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.06 Other | | 0.03602 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129382 -524.60145 -524.60145 153.15136 142.11534 -37.580777 354.91951 -524.60145 0 129400 -524.60157 -524.60157 -47.306357 -81.837109 -85.272043 25.190081 -524.60157 0 129500 -524.60164 -524.60164 0.66644858 0.62129136 0.61471495 0.76333944 -524.60164 0 129600 -524.60164 -524.60164 -0.074247138 0.15185033 -0.078048011 -0.29654374 -524.60164 0 129700 -524.60164 -524.60164 -0.0033383754 -0.010703476 0.01290209 -0.01221374 -524.60164 0 129800 -524.60164 -524.60164 -4.4292055e-05 -0.00014536323 6.6302584e-05 -5.3815516e-05 -524.60164 0 129895 -524.60164 -524.60164 2.221967e-06 2.5596286e-06 -6.7983175e-07 4.7861041e-06 -524.60164 0 Loop time of 0.671899 on 1 procs for 513 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 = -524.601454098 -524.601638809 -524.601638809 Force two-norm initial, final = 0.308188 4.80797e-09 Force max component initial, final = 0.281958 3.80213e-09 Final line search alpha, max atom move = 1 3.80213e-09 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56338 | 0.56338 | 0.56338 | 0.0 | 83.85 Neigh | 0.04103 | 0.04103 | 0.04103 | 0.0 | 6.11 Comm | 0.016538 | 0.016538 | 0.016538 | 0.0 | 2.46 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.08 Other | | 0.05028 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129895 -524.6185 -524.6185 -15.166134 -45.172144 -115.12195 114.7957 -524.6185 0 129900 -524.61868 -524.61868 -6.2626574 22.832761 -31.137112 -10.483621 -524.61868 0 130000 -524.6187 -524.6187 -1.1159634 -0.5766409 0.11496995 -2.8862191 -524.6187 0 130100 -524.6187 -524.6187 -0.036078079 -0.018827163 -0.031309785 -0.058097288 -524.6187 0 130177 -524.6187 -524.6187 0.0022747817 0.0012212731 -0.00027848665 0.0058815587 -524.6187 0 Loop time of 0.310911 on 1 procs for 282 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 = -524.618503405 -524.618696512 -524.618696512 Force two-norm initial, final = 0.157156 5.73423e-06 Force max component initial, final = 0.0914666 4.67271e-06 Final line search alpha, max atom move = 1 4.67271e-06 Iterations, force evaluations = 282 564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26606 | 0.26606 | 0.26606 | 0.0 | 85.57 Neigh | 0.008146 | 0.008146 | 0.008146 | 0.0 | 2.62 Comm | 0.0088761 | 0.0088761 | 0.0088761 | 0.0 | 2.85 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.10 Other | | 0.02747 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 130177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130177 -524.64856 -524.64856 -148.81499 -143.63418 -193.86491 -108.94588 -524.64856 0 130200 -524.64906 -524.64906 -11.773356 -13.343275 3.6275007 -25.604294 -524.64906 0 130300 -524.64909 -524.64909 -2.3494686 -5.0108599 -2.2484987 0.21095266 -524.64909 0 130400 -524.64909 -524.64909 0.27085001 1.5563694 -2.0298137 1.2859944 -524.64909 0 130500 -524.64909 -524.64909 -0.18206505 0.17822058 -0.91589699 0.19148127 -524.64909 0 130600 -524.64909 -524.64909 -0.0098817066 -0.015234305 0.016343675 -0.03075449 -524.64909 0 130681 -524.64909 -524.64909 0.0098577314 0.0061227751 0.021384499 0.0020659205 -524.64909 0 Loop time of 0.769555 on 1 procs for 504 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 = -524.64856189 -524.649089224 -524.649089224 Force two-norm initial, final = 0.243085 1.77832e-05 Force max component initial, final = 0.154026 1.69883e-05 Final line search alpha, max atom move = 1 1.69883e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65576 | 0.65576 | 0.65576 | 0.0 | 85.21 Neigh | 0.01203 | 0.01203 | 0.01203 | 0.0 | 1.56 Comm | 0.015189 | 0.015189 | 0.015189 | 0.0 | 1.97 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.01 Modify | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 0.07 Other | | 0.08591 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130681 -524.69151 -524.69151 -247.43444 -201.37409 -275.95469 -264.97452 -524.69151 0 130700 -524.69237 -524.69237 -44.739749 -25.514378 -46.57643 -62.12844 -524.69237 0 130800 -524.69245 -524.69245 1.3255172 1.3555343 1.5885493 1.0324678 -524.69245 0 130900 -524.69246 -524.69246 -1.568072 -2.9113262 1.1699195 -2.9628092 -524.69246 0 131000 -524.69246 -524.69246 -0.0054466143 0.0010758108 -0.014862357 -0.0025532971 -524.69246 0 131093 -524.69246 -524.69246 -0.0025875762 -0.0014273673 -0.0025724142 -0.0037629472 -524.69246 0 Loop time of 0.890462 on 1 procs for 412 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 = -524.691513276 -524.692455631 -524.692455631 Force two-norm initial, final = 0.375192 3.81163e-06 Force max component initial, final = 0.219218 2.98896e-06 Final line search alpha, max atom move = 1 2.98896e-06 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74931 | 0.74931 | 0.74931 | 0.0 | 84.15 Neigh | 0.035137 | 0.035137 | 0.035137 | 0.0 | 3.95 Comm | 0.015099 | 0.015099 | 0.015099 | 0.0 | 1.70 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00057483 | 0.00057483 | 0.00057483 | 0.0 | 0.06 Other | | 0.09025 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 131093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131093 -524.7433 -524.7433 -196.51891 -8.5975298 -307.91746 -273.04173 -524.7433 0 131100 -524.74398 -524.74398 -17.73463 -57.128309 -47.054769 50.979187 -524.74398 0 131200 -524.7442 -524.7442 -1.834583 -4.3244939 -0.48488842 -0.69436661 -524.7442 0 131300 -524.7442 -524.7442 -0.48172138 -0.51298852 -0.092745011 -0.8394306 -524.7442 0 131400 -524.7442 -524.7442 -0.36808668 -0.01021351 0.11164919 -1.2056957 -524.7442 0 131500 -524.7442 -524.7442 -0.021348736 -0.17213502 0.24148887 -0.13340006 -524.7442 0 131600 -524.7442 -524.7442 0.080387931 0.053991593 -0.20541041 0.39258261 -524.7442 0 131700 -524.7442 -524.7442 -0.012976381 -0.026500497 -0.012778096 0.00034944969 -524.7442 0 131774 -524.7442 -524.7442 -0.084330408 -0.095805237 -0.068372046 -0.088813942 -524.7442 0 Loop time of 1.49724 on 1 procs for 681 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 = -524.743303709 -524.744198848 -524.744198848 Force two-norm initial, final = 0.358414 0.000120905 Force max component initial, final = 0.244558 7.60764e-05 Final line search alpha, max atom move = 1 7.60764e-05 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3385 | 1.3385 | 1.3385 | 0.0 | 89.40 Neigh | 0.046555 | 0.046555 | 0.046555 | 0.0 | 3.11 Comm | 0.03719 | 0.03719 | 0.03719 | 0.0 | 2.48 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 0.05 Other | | 0.07404 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 131774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131774 -524.79407 -524.79407 -97.610487 232.70758 -305.6565 -219.88254 -524.79407 0 131800 -524.79463 -524.79463 -5.4634461 -9.473316 -8.9676963 2.050674 -524.79463 0 131900 -524.79467 -524.79467 -1.1585808 4.9285056 -3.6975944 -4.7066537 -524.79467 0 132000 -524.79468 -524.79468 0.080711179 3.4836996 -6.2242396 2.9826736 -524.79468 0 132100 -524.79468 -524.79468 -0.0026098316 0.23165634 0.29313866 -0.5326245 -524.79468 0 132200 -524.79468 -524.79468 -0.039324577 -0.0204428 0.034621013 -0.13215194 -524.79468 0 132300 -524.79468 -524.79468 -8.866511e-05 -0.00012886324 -0.00016260457 2.5472478e-05 -524.79468 0 132400 -524.79468 -524.79468 -1.3694691e-05 3.3771723e-06 1.1062079e-05 -5.5523324e-05 -524.79468 0 132401 -524.79468 -524.79468 6.2288395e-07 4.4945175e-07 -4.2358108e-07 1.8427812e-06 -524.79468 0 Loop time of 1.35129 on 1 procs for 627 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 = -524.794074631 -524.794676552 -524.794676552 Force two-norm initial, final = 0.371465 8.70449e-09 Force max component initial, final = 0.242721 2.13597e-09 Final line search alpha, max atom move = 1 2.13597e-09 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1375 | 1.1375 | 1.1375 | 0.0 | 84.18 Neigh | 0.023328 | 0.023328 | 0.023328 | 0.0 | 1.73 Comm | 0.046895 | 0.046895 | 0.046895 | 0.0 | 3.47 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 0.05 Other | | 0.1428 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 132401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132401 -524.83291 -524.83291 -28.048871 375.3178 -285.12501 -174.3394 -524.83291 0 132500 -524.83323 -524.83323 1.7182356 1.5028896 1.6693847 1.9824325 -524.83323 0 132600 -524.83323 -524.83323 -0.055320572 -0.073230307 0.13471603 -0.22744744 -524.83323 0 132700 -524.83323 -524.83323 0.0021479646 0.00041321871 0.0025402274 0.0034904478 -524.83323 0 132800 -524.83323 -524.83323 2.5521145e-07 -4.1436545e-05 4.1042154e-05 1.1600262e-06 -524.83323 0 132900 -524.83323 -524.83323 4.6849825e-08 -8.1137751e-09 4.4504059e-08 1.0415919e-07 -524.83323 0 132915 -524.83323 -524.83323 -2.4768096e-09 -3.7041155e-09 -7.8806271e-09 4.1543137e-09 -524.83323 0 Loop time of 1.09715 on 1 procs for 514 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 = -524.832914854 -524.833231169 -524.833231169 Force two-norm initial, final = 0.407183 1.88302e-11 Force max component initial, final = 0.298009 6.25798e-12 Final line search alpha, max atom move = 1 6.25798e-12 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86958 | 0.86958 | 0.86958 | 0.0 | 79.26 Neigh | 0.039363 | 0.039363 | 0.039363 | 0.0 | 3.59 Comm | 0.055295 | 0.055295 | 0.055295 | 0.0 | 5.04 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.05 Other | | 0.1323 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 132915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132915 -524.85062 -524.85062 -11.969217 398.35575 -250.23139 -184.03201 -524.85062 0 133000 -524.85076 -524.85076 -0.54790778 -1.1146285 -0.22524494 -0.30384995 -524.85076 0 133100 -524.85076 -524.85076 -0.066057973 -0.1252462 0.017313234 -0.090240947 -524.85076 0 133200 -524.85076 -524.85076 -0.12640487 -0.12965352 0.078707454 -0.32826855 -524.85076 0 133288 -524.85076 -524.85076 -0.058521092 -0.088497277 -0.033685769 -0.053380231 -524.85076 0 Loop time of 0.431618 on 1 procs for 373 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 = -524.850617661 -524.850757291 -524.850757291 Force two-norm initial, final = 0.402596 8.95981e-05 Force max component initial, final = 0.316288 7.025e-05 Final line search alpha, max atom move = 1 7.025e-05 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36071 | 0.36071 | 0.36071 | 0.0 | 83.57 Neigh | 0.02177 | 0.02177 | 0.02177 | 0.0 | 5.04 Comm | 0.012319 | 0.012319 | 0.012319 | 0.0 | 2.85 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.0003643 | 0.0003643 | 0.0003643 | 0.0 | 0.08 Other | | 0.03639 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 133288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133288 -524.84165 -524.84165 18.474661 372.86184 -192.2479 -125.18995 -524.84165 0 133300 -524.84171 -524.84171 -1.0931811 -0.1561346 -0.23581556 -2.8875931 -524.84171 0 133400 -524.84172 -524.84172 0.44621344 0.36234717 0.41413709 0.56215607 -524.84172 0 133500 -524.84172 -524.84172 0.25635444 0.46027088 0.17993363 0.12885882 -524.84172 0 133600 -524.84172 -524.84172 0.08640415 0.030747225 0.11090028 0.11756495 -524.84172 0 133700 -524.84172 -524.84172 0.14460631 0.22494228 0.043282715 0.16559393 -524.84172 0 133800 -524.84172 -524.84172 -0.00019958264 -0.00023879806 -0.00017267124 -0.00018727862 -524.84172 0 133851 -524.84172 -524.84172 -2.7628496e-05 0.00026665994 -0.00016650144 -0.00018304399 -524.84172 0 Loop time of 1.20686 on 1 procs for 563 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 = -524.841646441 -524.841719386 -524.841719386 Force two-norm initial, final = 0.349109 2.90799e-07 Force max component initial, final = 0.296038 2.11683e-07 Final line search alpha, max atom move = 1 2.11683e-07 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0632 | 1.0632 | 1.0632 | 0.0 | 88.10 Neigh | 0.0053339 | 0.0053339 | 0.0053339 | 0.0 | 0.44 Comm | 0.050348 | 0.050348 | 0.050348 | 0.0 | 4.17 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 0.05 Other | | 0.08729 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 133851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133851 -524.80359 -524.80359 115.07808 349.8325 -107.48684 102.88858 -524.80359 0 133900 -524.804 -524.804 -10.360917 -6.1695447 -24.864079 -0.04912588 -524.804 0 134000 -524.80401 -524.80401 -0.2490066 -0.14300362 -0.65337743 0.049361272 -524.80401 0 134100 -524.80401 -524.80401 0.015826681 0.016572483 0.016539045 0.014368515 -524.80401 0 134200 -524.80401 -524.80401 -0.00026529667 -0.0001685537 -0.00049595687 -0.00013137944 -524.80401 0 134248 -524.80401 -524.80401 -7.7398511e-07 6.965783e-06 5.5985037e-06 -1.4886242e-05 -524.80401 0 Loop time of 0.864725 on 1 procs for 397 steps with 116 atoms 47.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.80359181 -524.804008277 -524.804008277 Force two-norm initial, final = 0.320405 2.20889e-08 Force max component initial, final = 0.277754 1.18198e-08 Final line search alpha, max atom move = 1 1.18198e-08 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69367 | 0.69367 | 0.69367 | 0.0 | 80.22 Neigh | 0.027637 | 0.027637 | 0.027637 | 0.0 | 3.20 Comm | 0.044235 | 0.044235 | 0.044235 | 0.0 | 5.12 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.01 Modify | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.04 Other | | 0.09874 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 134248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134248 -524.73736 -524.73736 219.63645 296.85797 -24.715172 386.76654 -524.73736 0 134300 -524.73881 -524.73881 -34.622295 -26.834694 -40.426585 -36.605606 -524.73881 0 134400 -524.73886 -524.73886 -5.2781104 -5.5232473 -8.3745127 -1.9365712 -524.73886 0 134500 -524.73886 -524.73886 0.47384196 0.62412653 0.53108719 0.26631217 -524.73886 0 134600 -524.73886 -524.73886 0.34249906 0.52421902 0.14907531 0.35420284 -524.73886 0 134700 -524.73886 -524.73886 0.00015131666 -0.00028607254 0.0021286986 -0.0013886761 -524.73886 0 134735 -524.73886 -524.73886 -9.0665905e-05 0.00034522527 0.0004101854 -0.0010274084 -524.73886 0 Loop time of 1.09056 on 1 procs for 487 steps with 116 atoms 48.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.737363474 -524.738858516 -524.738858516 Force two-norm initial, final = 0.430648 9.24257e-07 Force max component initial, final = 0.30711 8.15836e-07 Final line search alpha, max atom move = 1 8.15836e-07 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97955 | 0.97955 | 0.97955 | 0.0 | 89.82 Neigh | 0.015632 | 0.015632 | 0.015632 | 0.0 | 1.43 Comm | 0.019217 | 0.019217 | 0.019217 | 0.0 | 1.76 Output | 0.00088215 | 0.00088215 | 0.00088215 | 0.0 | 0.08 Modify | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.05 Other | | 0.07477 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 134735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134735 -524.64715 -524.64715 248.95243 150.38572 -3.2768369 599.74841 -524.64715 0 134800 -524.64989 -524.64989 5.163593 6.2920624 4.3276907 4.8710258 -524.64989 0 134900 -524.64995 -524.64995 -0.33007477 2.1063225 -2.4342938 -0.66225294 -524.64995 0 135000 -524.64995 -524.64995 0.76216327 1.3049441 1.0069634 -0.025417624 -524.64995 0 135100 -524.64995 -524.64995 0.010975768 0.03411416 0.020052546 -0.021239401 -524.64995 0 135158 -524.64995 -524.64995 0.04526149 0.0496166 0.039990516 0.046177354 -524.64995 0 Loop time of 1.02683 on 1 procs for 423 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 = -524.647152609 -524.649950513 -524.649950513 Force two-norm initial, final = 0.551128 6.35723e-05 Force max component initial, final = 0.476329 3.94178e-05 Final line search alpha, max atom move = 1 3.94178e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84804 | 0.84804 | 0.84804 | 0.0 | 82.59 Neigh | 0.066806 | 0.066806 | 0.066806 | 0.0 | 6.51 Comm | 0.01404 | 0.01404 | 0.01404 | 0.0 | 1.37 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.01 Modify | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.04 Other | | 0.09741 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 135158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135158 -524.53778 -524.53778 253.40471 1.8460022 2.6189531 755.74917 -524.53778 0 135200 -524.54161 -524.54161 -9.8549603 -28.602406 -31.598354 30.635879 -524.54161 0 135300 -524.54181 -524.54181 -6.280735 -7.8024094 -22.769709 11.729913 -524.54181 0 135400 -524.54181 -524.54181 2.6412698 -0.29749851 7.1357745 1.0855335 -524.54181 0 135500 -524.54181 -524.54181 -0.3041698 0.31423676 -0.24527651 -0.98146967 -524.54181 0 135600 -524.54181 -524.54181 -0.00070715495 -0.0018818117 -0.0020716483 0.0018319952 -524.54181 0 135675 -524.54181 -524.54181 9.1558858e-05 0.0019577813 0.001658188 -0.0033412928 -524.54181 0 Loop time of 1.34068 on 1 procs for 517 steps with 116 atoms 45.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.537782476 -524.541810108 -524.541810108 Force two-norm initial, final = 0.66998 5.15829e-06 Force max component initial, final = 0.600389 2.65429e-06 Final line search alpha, max atom move = 1 2.65429e-06 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0489 | 1.0489 | 1.0489 | 0.0 | 78.24 Neigh | 0.12762 | 0.12762 | 0.12762 | 0.0 | 9.52 Comm | 0.018456 | 0.018456 | 0.018456 | 0.0 | 1.38 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.04 Other | | 0.145 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 90 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 : 135675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135675 -524.41721 -524.41721 337.4524 13.453595 82.462004 916.44161 -524.41721 0 135700 -524.42192 -524.42192 37.361686 80.567046 41.974073 -10.456061 -524.42192 0 135800 -524.42246 -524.42246 -14.790414 -16.309878 -0.54682756 -27.514538 -524.42246 0 135900 -524.42246 -524.42246 -0.0032476973 -0.22345428 -0.37066624 0.58437743 -524.42246 0 136000 -524.42246 -524.42246 1.5299935 0.66253111 1.572847 2.3546023 -524.42246 0 136079 -524.42246 -524.42246 -0.0069740755 -0.0086602042 -0.008318157 -0.0039438653 -524.42246 0 Loop time of 1.25746 on 1 procs for 404 steps with 116 atoms 38.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.417212394 -524.422463709 -524.422463709 Force two-norm initial, final = 0.806198 2.46245e-05 Force max component initial, final = 0.728267 6.8851e-06 Final line search alpha, max atom move = 1 6.8851e-06 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0536 | 1.0536 | 1.0536 | 0.0 | 83.79 Neigh | 0.066264 | 0.066264 | 0.066264 | 0.0 | 5.27 Comm | 0.041834 | 0.041834 | 0.041834 | 0.0 | 3.33 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.04 Other | | 0.09522 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 77 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 : 136079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136079 -524.29495 -524.29495 340.83612 -29.956096 80.330684 972.13377 -524.29495 0 136100 -524.30032 -524.30032 -88.678601 -218.33082 -169.63771 121.93272 -524.30032 0 136200 -524.30091 -524.30091 -10.344702 -5.1456029 -12.828005 -13.060498 -524.30091 0 136300 -524.30092 -524.30092 0.13544584 0.034265271 1.2206478 -0.84857557 -524.30092 0 136400 -524.30092 -524.30092 0.32106922 0.0038559354 0.272096 0.68725572 -524.30092 0 136489 -524.30092 -524.30092 0.0089413626 0.015516281 0.0035594446 0.0077483621 -524.30092 0 Loop time of 1.4128 on 1 procs for 410 steps with 116 atoms 35.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.294949447 -524.300924333 -524.300924333 Force two-norm initial, final = 0.852428 1.55581e-05 Force max component initial, final = 0.772806 1.23411e-05 Final line search alpha, max atom move = 1 1.23411e-05 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0692 | 1.0692 | 1.0692 | 0.0 | 75.68 Neigh | 0.10037 | 0.10037 | 0.10037 | 0.0 | 7.10 Comm | 0.035239 | 0.035239 | 0.035239 | 0.0 | 2.49 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.01 Modify | 0.02736 | 0.02736 | 0.02736 | 0.0 | 1.94 Other | | 0.1806 | | | 12.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 136489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136489 -524.1758 -524.1758 249.69856 -200.58813 12.224194 937.45962 -524.1758 0 136500 -524.17986 -524.17986 57.224218 54.509469 54.896048 62.267138 -524.17986 0 136600 -524.18102 -524.18102 14.143272 8.8016646 14.604692 19.02346 -524.18102 0 136700 -524.18102 -524.18102 0.24170225 0.037926937 0.55864134 0.12853848 -524.18102 0 136800 -524.18102 -524.18102 0.0056643897 0.024850129 0.01104328 -0.018900239 -524.18102 0 136900 -524.18102 -524.18102 -0.023791835 -0.030298716 -0.054933201 0.013856412 -524.18102 0 136969 -524.18102 -524.18102 -4.3638458e-05 -3.3307178e-05 -5.4997695e-05 -4.26105e-05 -524.18102 0 Loop time of 1.38104 on 1 procs for 480 steps with 116 atoms 38.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.17580236 -524.181017963 -524.181017963 Force two-norm initial, final = 0.831282 9.16796e-08 Force max component initial, final = 0.745559 4.37526e-08 Final line search alpha, max atom move = 1 4.37526e-08 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1218 | 1.1218 | 1.1218 | 0.0 | 81.23 Neigh | 0.12128 | 0.12128 | 0.12128 | 0.0 | 8.78 Comm | 0.039359 | 0.039359 | 0.039359 | 0.0 | 2.85 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.04 Other | | 0.09799 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 78 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 136969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136969 -524.05976 -524.05976 201.71057 -261.44781 -17.130716 883.71023 -524.05976 0 137000 -524.06407 -524.06407 -1.0471718 185.23292 -149.20524 -39.169192 -524.06407 0 137100 -524.0644 -524.0644 5.4143945 10.742956 3.1355675 2.3646602 -524.0644 0 137200 -524.0644 -524.0644 2.1137098 3.258607 4.0934802 -1.0109578 -524.0644 0 137300 -524.0644 -524.0644 -1.207385 1.8257422 -0.87604503 -4.5718522 -524.0644 0 137400 -524.0644 -524.0644 -0.051490651 -0.0080035742 -0.086829275 -0.059639103 -524.0644 0 137408 -524.0644 -524.0644 0.00094881486 -0.0076860559 0.058006068 -0.047473567 -524.0644 0 Loop time of 1.50931 on 1 procs for 439 steps with 116 atoms 32.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.059756117 -524.064401309 -524.064401309 Force two-norm initial, final = 0.795352 7.94186e-05 Force max component initial, final = 0.703051 4.61611e-05 Final line search alpha, max atom move = 1 4.61611e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3469 | 1.3469 | 1.3469 | 0.0 | 89.24 Neigh | 0.077599 | 0.077599 | 0.077599 | 0.0 | 5.14 Comm | 0.04325 | 0.04325 | 0.04325 | 0.0 | 2.87 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00045848 | 0.00045848 | 0.00045848 | 0.0 | 0.03 Other | | 0.04098 | | | 2.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 137408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137408 -523.95167 -523.95167 225.41185 -183.52519 16.563836 843.1969 -523.95167 0 137500 -523.95578 -523.95578 -7.6887313 -1.2175308 -11.843675 -10.004988 -523.95578 0 137600 -523.95585 -523.95585 -3.3972518 -2.8006294 -4.5905964 -2.8005296 -523.95585 0 137700 -523.95585 -523.95585 -0.4521256 -0.83453951 -0.12487703 -0.39696026 -523.95585 0 137800 -523.95585 -523.95585 -0.091557067 -0.21800694 -0.063127305 0.0064630489 -523.95585 0 137900 -523.95585 -523.95585 0.0043994398 0.010854483 -0.015078962 0.017422798 -523.95585 0 Loop time of 1.48157 on 1 procs for 492 steps with 116 atoms 35.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.951673334 -523.955850609 -523.955850609 Force two-norm initial, final = 0.744033 2.19598e-05 Force max component initial, final = 0.671037 1.38647e-05 Final line search alpha, max atom move = 1 1.38647e-05 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2316 | 1.2316 | 1.2316 | 0.0 | 83.13 Neigh | 0.081269 | 0.081269 | 0.081269 | 0.0 | 5.49 Comm | 0.04919 | 0.04919 | 0.04919 | 0.0 | 3.32 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.03 Other | | 0.1189 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 70 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 137900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137900 -523.85675 -523.85675 264.24102 -45.002567 50.948446 786.77719 -523.85675 0 138000 -523.86036 -523.86036 -36.40496 -16.809814 -33.863769 -58.541296 -523.86036 0 138100 -523.86038 -523.86038 -0.43528315 -0.74397103 -0.072806196 -0.48907222 -523.86038 0 138200 -523.86038 -523.86038 -0.14015616 -0.37854772 -0.061254656 0.019333898 -523.86038 0 138300 -523.86038 -523.86038 -0.032279768 -0.02674174 -0.028904853 -0.04119271 -523.86038 0 138400 -523.86038 -523.86038 -2.6545829e-05 -2.891757e-05 8.328186e-05 -0.00013400178 -523.86038 0 138500 -523.86038 -523.86038 -5.0422179e-06 -5.9459629e-05 5.1131463e-05 -6.7984881e-06 -523.86038 0 138574 -523.86038 -523.86038 -1.8815007e-06 -3.9372334e-07 -5.4438884e-07 -4.7063901e-06 -523.86038 0 Loop time of 1.58065 on 1 procs for 674 steps with 116 atoms 42.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.856753254 -523.860383353 -523.860383353 Force two-norm initial, final = 0.679737 4.19581e-09 Force max component initial, final = 0.626354 3.74673e-09 Final line search alpha, max atom move = 1 3.74673e-09 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3692 | 1.3692 | 1.3692 | 0.0 | 86.62 Neigh | 0.044985 | 0.044985 | 0.044985 | 0.0 | 2.85 Comm | 0.040994 | 0.040994 | 0.040994 | 0.0 | 2.59 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.04 Other | | 0.1247 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 138574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138574 -523.77984 -523.77984 323.19991 155.76679 85.697019 728.13591 -523.77984 0 138600 -523.78254 -523.78254 -21.680446 -37.044978 -18.454958 -9.541403 -523.78254 0 138700 -523.78295 -523.78295 2.0136792 -0.15544227 2.9500336 3.2464462 -523.78295 0 138800 -523.78296 -523.78296 0.06362167 1.9230966 2.6117567 -4.3439883 -523.78296 0 138900 -523.78296 -523.78296 0.077830741 0.075498399 0.076719757 0.081274066 -523.78296 0 139000 -523.78296 -523.78296 0.016239248 0.0085231391 0.024665475 0.01552913 -523.78296 0 139065 -523.78296 -523.78296 -2.5594015e-05 -2.3824931e-05 4.2071016e-05 -9.5028129e-05 -523.78296 0 Loop time of 1.21394 on 1 procs for 491 steps with 116 atoms 40.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.77983606 -523.782958116 -523.782958116 Force two-norm initial, final = 0.639162 3.27678e-07 Force max component initial, final = 0.579891 7.5685e-08 Final line search alpha, max atom move = 1 7.5685e-08 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0037 | 1.0037 | 1.0037 | 0.0 | 82.68 Neigh | 0.057104 | 0.057104 | 0.057104 | 0.0 | 4.70 Comm | 0.042664 | 0.042664 | 0.042664 | 0.0 | 3.51 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.01 Modify | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.04 Other | | 0.1099 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 139065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139065 -523.72531 -523.72531 368.97569 334.72301 119.64765 652.55642 -523.72531 0 139100 -523.72755 -523.72755 21.546475 45.712177 -5.3124051 24.239654 -523.72755 0 139200 -523.72782 -523.72782 -2.6849284 -2.331808 -4.8123276 -0.9106497 -523.72782 0 139300 -523.72783 -523.72783 -1.6844228 -3.4219121 0.58142201 -2.2127784 -523.72783 0 139400 -523.72783 -523.72783 -0.036854639 -0.17228023 0.1235468 -0.061830483 -523.72783 0 139500 -523.72783 -523.72783 -0.0017291696 -0.0014999793 -0.0026166627 -0.0010708667 -523.72783 0 139600 -523.72783 -523.72783 -5.7962061e-05 -8.9610019e-05 -0.00010111306 1.6836893e-05 -523.72783 0 139700 -523.72783 -523.72783 2.7229626e-08 1.797431e-08 4.4856489e-08 1.8858079e-08 -523.72783 0 139800 -523.72783 -523.72783 4.2026625e-08 7.2043483e-09 1.4651396e-07 -2.7638437e-08 -523.72783 0 139836 -523.72783 -523.72783 4.9072721e-09 3.5624096e-09 -4.5310177e-09 1.5690425e-08 -523.72783 0 Loop time of 1.78402 on 1 procs for 771 steps with 116 atoms 43.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.725308942 -523.727826971 -523.727826971 Force two-norm initial, final = 0.622476 1.57335e-11 Force max component initial, final = 0.519922 1.25026e-11 Final line search alpha, max atom move = 1 1.25026e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5424 | 1.5424 | 1.5424 | 0.0 | 86.46 Neigh | 0.037518 | 0.037518 | 0.037518 | 0.0 | 2.10 Comm | 0.052055 | 0.052055 | 0.052055 | 0.0 | 2.92 Output | 0.015357 | 0.015357 | 0.015357 | 0.0 | 0.86 Modify | 0.00070667 | 0.00070667 | 0.00070667 | 0.0 | 0.04 Other | | 0.136 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 72 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 139836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139836 -523.6933 -523.6933 270.47427 204.43822 132.00856 474.97603 -523.6933 0 139900 -523.69456 -523.69456 -74.016458 -11.407647 -130.91133 -79.730401 -523.69456 0 140000 -523.69461 -523.69461 1.0100464 1.4350049 -0.093123078 1.6882576 -523.69461 0 140100 -523.69461 -523.69461 0.18983557 0.079891812 -0.018662236 0.50827712 -523.69461 0 140200 -523.69461 -523.69461 0.0059568601 0.0071216523 0.0059039337 0.0048449945 -523.69461 0 140229 -523.69461 -523.69461 -0.0079126581 -0.01044042 -0.009833273 -0.0034642814 -523.69461 0 Loop time of 0.945979 on 1 procs for 393 steps with 116 atoms 42.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.693296997 -523.694613009 -523.694613009 Force two-norm initial, final = 0.444845 1.18917e-05 Force max component initial, final = 0.37861 8.32472e-06 Final line search alpha, max atom move = 1 8.32472e-06 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80828 | 0.80828 | 0.80828 | 0.0 | 85.44 Neigh | 0.061868 | 0.061868 | 0.061868 | 0.0 | 6.54 Comm | 0.031994 | 0.031994 | 0.031994 | 0.0 | 3.38 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.0003655 | 0.0003655 | 0.0003655 | 0.0 | 0.04 Other | | 0.04339 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 140229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140229 -523.6777 -523.6777 122.84395 16.953742 84.981203 266.5969 -523.6777 0 140300 -523.67808 -523.67808 -29.991576 -43.787066 -29.675775 -16.511887 -523.67808 0 140400 -523.67809 -523.67809 -0.17414864 -0.80146672 0.72339963 -0.44437883 -523.67809 0 140500 -523.67809 -523.67809 -0.037737838 -0.035888557 -0.050443272 -0.026881683 -523.67809 0 140543 -523.67809 -523.67809 0.024700387 0.024653994 0.036483708 0.012963459 -523.67809 0 Loop time of 0.852474 on 1 procs for 314 steps with 116 atoms 37.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.677702369 -523.678086148 -523.678086148 Force two-norm initial, final = 0.232253 3.67107e-05 Force max component initial, final = 0.212583 2.90967e-05 Final line search alpha, max atom move = 1 2.90967e-05 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72509 | 0.72509 | 0.72509 | 0.0 | 85.06 Neigh | 0.051215 | 0.051215 | 0.051215 | 0.0 | 6.01 Comm | 0.025114 | 0.025114 | 0.025114 | 0.0 | 2.95 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.01 Modify | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.03 Other | | 0.05072 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 140543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140543 -523.67699 -523.67699 35.679978 31.953687 -15.140095 90.226344 -523.67699 0 140600 -523.67701 -523.67701 0.45512194 1.2646128 0.79881627 -0.69806325 -523.67701 0 140700 -523.67701 -523.67701 -0.018035396 0.10489828 -0.078992417 -0.080012047 -523.67701 0 140800 -523.67701 -523.67701 -0.0093818999 -0.0039254394 -0.0027430413 -0.021477219 -523.67701 0 140848 -523.67701 -523.67701 -1.026016e-05 -0.00092322492 1.9988478e-05 0.00087245597 -523.67701 0 Loop time of 0.874714 on 1 procs for 305 steps with 116 atoms 33.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.676988671 -523.677012895 -523.677012895 Force two-norm initial, final = 0.0779342 4.51209e-06 Force max component initial, final = 0.0719597 8.77807e-07 Final line search alpha, max atom move = 1 8.77807e-07 Iterations, force evaluations = 305 610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78077 | 0.78077 | 0.78077 | 0.0 | 89.26 Neigh | 0.021215 | 0.021215 | 0.021215 | 0.0 | 2.43 Comm | 0.020745 | 0.020745 | 0.020745 | 0.0 | 2.37 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.01 Modify | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.04 Other | | 0.05161 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 140848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140848 -523.69108 -523.69108 -67.857764 41.846409 -126.54637 -118.87333 -523.69108 0 140900 -523.69123 -523.69123 3.3228076 4.9170683 -13.629399 18.680753 -523.69123 0 141000 -523.69124 -523.69124 -0.47215852 -0.73223749 -0.5548845 -0.12935357 -523.69124 0 141100 -523.69124 -523.69124 -0.39798599 -0.43030749 -0.10722699 -0.65642349 -523.69124 0 141200 -523.69124 -523.69124 -0.034985865 -0.0089499887 -0.12918861 0.033181007 -523.69124 0 141300 -523.69124 -523.69124 -0.0035112308 -0.0033062987 -0.0036004926 -0.0036269012 -523.69124 0 141316 -523.69124 -523.69124 -0.00034720333 5.2051508e-05 -0.00036686618 -0.0007267953 -523.69124 0 Loop time of 1.45952 on 1 procs for 468 steps with 116 atoms 33.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.691082317 -523.691237497 -523.691237497 Force two-norm initial, final = 0.150044 6.97319e-07 Force max component initial, final = 0.100932 5.79672e-07 Final line search alpha, max atom move = 1 5.79672e-07 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1558 | 1.1558 | 1.1558 | 0.0 | 79.19 Neigh | 0.047933 | 0.047933 | 0.047933 | 0.0 | 3.28 Comm | 0.048844 | 0.048844 | 0.048844 | 0.0 | 3.35 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.03 Other | | 0.2064 | | | 14.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 141316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141316 -523.72031 -523.72031 -215.04379 -78.64046 -188.54384 -377.94708 -523.72031 0 141400 -523.72128 -523.72128 -17.493597 -43.698103 -14.342214 5.5595269 -523.72128 0 141500 -523.7213 -523.7213 -2.7390573 -2.9477152 -7.1930634 1.9236067 -523.7213 0 141600 -523.7213 -523.7213 1.5981751 1.5621954 0.43050388 2.8018259 -523.7213 0 141700 -523.7213 -523.7213 0.0080740767 -0.02455294 0.01315796 0.03561721 -523.7213 0 141719 -523.7213 -523.7213 0.00073341028 0.046376329 -0.035800131 -0.0083759671 -523.7213 0 Loop time of 1.23111 on 1 procs for 403 steps with 116 atoms 33.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.720305272 -523.721302109 -523.721302109 Force two-norm initial, final = 0.359657 4.78402e-05 Force max component initial, final = 0.301412 3.69737e-05 Final line search alpha, max atom move = 1 3.69737e-05 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97576 | 0.97576 | 0.97576 | 0.0 | 79.26 Neigh | 0.096712 | 0.096712 | 0.096712 | 0.0 | 7.86 Comm | 0.052336 | 0.052336 | 0.052336 | 0.0 | 4.25 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.01 Modify | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 0.03 Other | | 0.1058 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 141719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141719 -523.76996 -523.76996 -382.37046 -305.09694 -181.59682 -660.41763 -523.76996 0 141800 -523.77251 -523.77251 -13.056357 -35.614283 3.6948937 -7.2496803 -523.77251 0 141900 -523.77254 -523.77254 -3.2463216 -8.2959466 -5.3190139 3.8759958 -523.77254 0 142000 -523.77254 -523.77254 -0.26518999 -0.49635933 0.57217147 -0.87138211 -523.77254 0 142100 -523.77254 -523.77254 -0.0087599254 0.099827214 -0.064235139 -0.061871852 -523.77254 0 142134 -523.77254 -523.77254 -0.0026425897 -0.004928008 -0.0017431165 -0.0012566446 -523.77254 0 Loop time of 1.24194 on 1 procs for 415 steps with 116 atoms 32.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.769960705 -523.77253832 -523.77253832 Force two-norm initial, final = 0.623621 6.13836e-06 Force max component initial, final = 0.526518 3.92727e-06 Final line search alpha, max atom move = 1 3.92727e-06 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0047 | 1.0047 | 1.0047 | 0.0 | 80.90 Neigh | 0.095899 | 0.095899 | 0.095899 | 0.0 | 7.72 Comm | 0.012187 | 0.012187 | 0.012187 | 0.0 | 0.98 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.01 Modify | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.03 Other | | 0.1287 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 142134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142134 -523.84358 -523.84358 -387.26312 -197.22636 -148.40218 -816.16083 -523.84358 0 142200 -523.84698 -523.84698 -49.066302 -107.91105 -26.711873 -12.57598 -523.84698 0 142300 -523.84709 -523.84709 1.0002621 8.9063396 -0.43478486 -5.4707685 -523.84709 0 142400 -523.84709 -523.84709 -1.292351 -2.2783914 0.15607484 -1.7547365 -523.84709 0 142500 -523.8471 -523.8471 -0.13892518 0.086331306 -0.11666935 -0.38643749 -523.8471 0 142600 -523.8471 -523.8471 0.0051640344 -0.64573962 0.16346114 0.49777059 -523.8471 0 142636 -523.8471 -523.8471 0.0027155713 0.0027957167 -0.0066837718 0.012034769 -523.8471 0 Loop time of 1.47413 on 1 procs for 502 steps with 116 atoms 40.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.843584758 -523.847095797 -523.847095797 Force two-norm initial, final = 0.713975 2.7767e-05 Force max component initial, final = 0.650366 9.58947e-06 Final line search alpha, max atom move = 1 9.58947e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1612 | 1.1612 | 1.1612 | 0.0 | 78.77 Neigh | 0.11027 | 0.11027 | 0.11027 | 0.0 | 7.48 Comm | 0.070445 | 0.070445 | 0.070445 | 0.0 | 4.78 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.01 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.04 Other | | 0.1316 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 78 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142636 -523.93721 -523.93721 -349.49711 -2.3037662 -112.27166 -933.91591 -523.93721 0 142700 -523.9412 -523.9412 10.330431 16.270669 17.362447 -2.6418242 -523.9412 0 142800 -523.94138 -523.94138 0.38473524 1.5414971 -1.5537287 1.1664374 -523.94138 0 142900 -523.94138 -523.94138 -3.0308729 -3.1147827 -5.2099236 -0.76791234 -523.94138 0 143000 -523.94138 -523.94138 0.00012332696 -0.012949435 0.015168544 -0.0018491287 -523.94138 0 143039 -523.94138 -523.94138 -0.0016017701 -0.0032887495 -0.004307024 0.0027904631 -523.94138 0 Loop time of 1.24083 on 1 procs for 403 steps with 116 atoms 33.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.937209726 -523.941379462 -523.941379462 Force two-norm initial, final = 0.790067 5.21902e-06 Force max component initial, final = 0.74384 3.42907e-06 Final line search alpha, max atom move = 1 3.42907e-06 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0161 | 1.0161 | 1.0161 | 0.0 | 81.89 Neigh | 0.10936 | 0.10936 | 0.10936 | 0.0 | 8.81 Comm | 0.044708 | 0.044708 | 0.044708 | 0.0 | 3.60 Output | 0.016704 | 0.016704 | 0.016704 | 0.0 | 1.35 Modify | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.03 Other | | 0.05354 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 143039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143039 -524.0456 -524.0456 -333.33195 135.23702 -76.982487 -1058.2504 -524.0456 0 143100 -524.05033 -524.05033 -5.2847602 -29.084239 2.2832963 10.946662 -524.05033 0 143200 -524.05049 -524.05049 5.5768449 12.04473 10.160214 -5.4744094 -524.05049 0 143300 -524.05049 -524.05049 -1.4759575 -0.068334856 -2.6711348 -1.6884028 -524.05049 0 143400 -524.05049 -524.05049 0.30347384 -0.12221166 3.6352152 -2.6025821 -524.05049 0 143500 -524.05049 -524.05049 -0.10004989 -0.075986669 -0.061566916 -0.16259609 -524.05049 0 143600 -524.05049 -524.05049 0.0010443514 0.0010785848 0.0009128254 0.001141644 -524.05049 0 143618 -524.05049 -524.05049 5.8885525e-07 6.6354407e-05 -6.7972486e-05 3.3846442e-06 -524.05049 0 Loop time of 1.9584 on 1 procs for 579 steps with 116 atoms 32.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.045595638 -524.050493071 -524.050493071 Force two-norm initial, final = 0.896678 1.08644e-07 Force max component initial, final = 0.842502 5.40956e-08 Final line search alpha, max atom move = 1 5.40956e-08 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.562 | 1.562 | 1.562 | 0.0 | 79.76 Neigh | 0.25151 | 0.25151 | 0.25151 | 0.0 | 12.84 Comm | 0.043699 | 0.043699 | 0.043699 | 0.0 | 2.23 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00058556 | 0.00058556 | 0.00058556 | 0.0 | 0.03 Other | | 0.1005 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 144 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 : 143618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143618 -524.16373 -524.16373 -337.56839 205.81918 -41.520067 -1177.0043 -524.16373 0 143700 -524.16927 -524.16927 78.966817 -6.7589916 144.2921 99.36734 -524.16927 0 143800 -524.16935 -524.16935 10.789701 3.5254966 13.916367 14.927238 -524.16935 0 143900 -524.16935 -524.16935 -2.0282083 2.8086267 -0.13956148 -8.7536901 -524.16935 0 144000 -524.16935 -524.16935 -0.037428422 0.013547444 -0.032847349 -0.092985361 -524.16935 0 144100 -524.16935 -524.16935 -0.041223331 -0.077776443 -0.032640278 -0.013253274 -524.16935 0 144117 -524.16935 -524.16935 0.0041955437 0.013445336 0.0037698872 -0.0046285923 -524.16935 0 Loop time of 1.45369 on 1 procs for 499 steps with 116 atoms 38.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.163734709 -524.169347833 -524.169347833 Force two-norm initial, final = 0.999868 1.24745e-05 Force max component initial, final = 0.936671 1.06943e-05 Final line search alpha, max atom move = 1 1.06943e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2775 | 1.2775 | 1.2775 | 0.0 | 87.88 Neigh | 0.050115 | 0.050115 | 0.050115 | 0.0 | 3.45 Comm | 0.01682 | 0.01682 | 0.01682 | 0.0 | 1.16 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 0.04 Other | | 0.1086 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 87 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 144117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144117 -524.2865 -524.2865 -388.23741 177.95506 -34.334434 -1308.3328 -524.2865 0 144200 -524.29298 -524.29298 -126.21528 -146.23995 -163.66179 -68.744103 -524.29298 0 144300 -524.29317 -524.29317 -1.9626868 0.1128085 -8.0389456 2.0380767 -524.29317 0 144400 -524.29317 -524.29317 3.2507443 5.1021463 1.4115883 3.2384984 -524.29317 0 144500 -524.29317 -524.29317 -0.78075699 0.14898904 0.10614919 -2.5974092 -524.29317 0 144600 -524.29317 -524.29317 -0.14368475 -0.096368616 -0.043929744 -0.29075589 -524.29317 0 144700 -524.29317 -524.29317 -0.034539656 0.010503288 -0.020561352 -0.093560904 -524.29317 0 144799 -524.29317 -524.29317 0.015492733 0.023609655 -0.0040013432 0.026869887 -524.29317 0 Loop time of 2.10274 on 1 procs for 682 steps with 116 atoms 34.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.286502941 -524.293169741 -524.293169741 Force two-norm initial, final = 1.10202 2.96136e-05 Force max component initial, final = 1.04079 2.13778e-05 Final line search alpha, max atom move = 1 2.13778e-05 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.715 | 1.715 | 1.715 | 0.0 | 81.56 Neigh | 0.16232 | 0.16232 | 0.16232 | 0.0 | 7.72 Comm | 0.066939 | 0.066939 | 0.066939 | 0.0 | 3.18 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.00 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.03 Other | | 0.1577 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 128 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 : 144799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144799 -524.41417 -524.41417 -645.04235 -100.04523 -124.3804 -1710.7014 -524.41417 0 144800 -524.41454 -524.41454 327.92127 491.37934 473.94422 18.440266 -524.41454 0 144900 -524.42426 -524.42426 -106.22285 -122.84622 -80.803555 -115.01877 -524.42426 0 145000 -524.42463 -524.42463 19.276156 24.280592 -2.3005495 35.848426 -524.42463 0 145100 -524.42465 -524.42465 -0.85450845 0.42420543 -4.7106145 1.7228837 -524.42465 0 145200 -524.42465 -524.42465 -0.27646337 -0.090226577 -0.064036154 -0.67512737 -524.42465 0 145300 -524.42465 -524.42465 0.030080464 0.0080397145 0.047909093 0.034292584 -524.42465 0 145303 -524.42465 -524.42465 0.017855251 0.024571661 0.018684879 0.010309214 -524.42465 0 Loop time of 1.406 on 1 procs for 504 steps with 116 atoms 41.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.41417102 -524.424647373 -524.424647373 Force two-norm initial, final = 1.41865 3.02636e-05 Force max component initial, final = 1.36031 1.95239e-05 Final line search alpha, max atom move = 1 1.95239e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0107 | 1.0107 | 1.0107 | 0.0 | 71.88 Neigh | 0.26239 | 0.26239 | 0.26239 | 0.0 | 18.66 Comm | 0.020049 | 0.020049 | 0.020049 | 0.0 | 1.43 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.03 Other | | 0.1123 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 213 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 : 145303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145303 -524.55438 -524.55438 -745.46139 -194.81195 -141.65808 -1899.9141 -524.55438 0 145400 -524.5656 -524.5656 11.50384 -24.427602 -47.876637 106.81576 -524.5656 0 145500 -524.56568 -524.56568 5.9346873 24.141338 -18.066708 11.729432 -524.56568 0 145600 -524.56568 -524.56568 2.6338951 2.5071667 3.841394 1.5531246 -524.56568 0 145700 -524.56569 -524.56569 -0.26593973 -0.29285782 -0.52063353 0.015672173 -524.56569 0 145800 -524.56569 -524.56569 0.0024279667 0.015138131 -0.015707445 0.0078532144 -524.56569 0 145838 -524.56569 -524.56569 0.012606819 0.010059873 0.014470298 0.013290287 -524.56569 0 Loop time of 1.69573 on 1 procs for 535 steps with 116 atoms 33.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.554377663 -524.565685158 -524.565685158 Force two-norm initial, final = 1.57374 1.76622e-05 Force max component initial, final = 1.50977 1.14915e-05 Final line search alpha, max atom move = 1 1.14915e-05 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2295 | 1.2295 | 1.2295 | 0.0 | 72.51 Neigh | 0.21405 | 0.21405 | 0.21405 | 0.0 | 12.62 Comm | 0.085693 | 0.085693 | 0.085693 | 0.0 | 5.05 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.03 Other | | 0.1658 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 121 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 : 145838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145838 -524.6957 -524.6957 -615.18099 -129.47205 -39.805446 -1676.2655 -524.6957 0 145900 -524.70377 -524.70377 5.7060361 25.467466 17.042705 -25.392063 -524.70377 0 146000 -524.70412 -524.70412 7.8966824 -1.0933923 16.860862 7.9225772 -524.70412 0 146100 -524.70413 -524.70413 0.027488207 -0.60626127 0.63708087 0.05164502 -524.70413 0 146200 -524.70413 -524.70413 -1.8043157 -3.0622651 0.34887188 -2.6995538 -524.70413 0 146300 -524.70413 -524.70413 -0.35285756 0.20033782 -0.28448311 -0.97442739 -524.70413 0 146400 -524.70413 -524.70413 -0.065886275 -0.076256977 0.063180282 -0.18458213 -524.70413 0 146412 -524.70413 -524.70413 -0.013098865 -0.0082330449 -0.032321609 0.00125806 -524.70413 0 Loop time of 1.4827 on 1 procs for 574 steps with 116 atoms 40.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.695695328 -524.704127186 -524.704127186 Force two-norm initial, final = 1.38499 3.52685e-05 Force max component initial, final = 1.33116 2.56545e-05 Final line search alpha, max atom move = 1 2.56545e-05 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2111 | 1.2111 | 1.2111 | 0.0 | 81.68 Neigh | 0.14387 | 0.14387 | 0.14387 | 0.0 | 9.70 Comm | 0.046775 | 0.046775 | 0.046775 | 0.0 | 3.15 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.01 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.04 Other | | 0.08029 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 106 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 : 146412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146412 -524.81982 -524.81982 -541.92341 -239.42894 -2.3686655 -1383.9726 -524.81982 0 146500 -524.82545 -524.82545 -74.651755 -32.330948 -115.09323 -76.53109 -524.82545 0 146600 -524.8255 -524.8255 2.5291666 2.3481115 3.62614 1.6132483 -524.8255 0 146700 -524.8255 -524.8255 -0.96061153 -1.3705859 -0.49857233 -1.0126763 -524.8255 0 146800 -524.8255 -524.8255 0.018425151 0.030852102 -0.0058531522 0.030276503 -524.8255 0 146833 -524.8255 -524.8255 -0.00014491471 -0.00046228697 0.00016478337 -0.00013724052 -524.8255 0 Loop time of 1.21326 on 1 procs for 421 steps with 116 atoms 37.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.819820084 -524.825501253 -524.825501253 Force two-norm initial, final = 1.15911 3.95366e-06 Force max component initial, final = 1.09849 8.9496e-07 Final line search alpha, max atom move = 1 8.9496e-07 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9193 | 0.9193 | 0.9193 | 0.0 | 75.77 Neigh | 0.094377 | 0.094377 | 0.094377 | 0.0 | 7.78 Comm | 0.098682 | 0.098682 | 0.098682 | 0.0 | 8.13 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.01 Modify | 0.00043821 | 0.00043821 | 0.00043821 | 0.0 | 0.04 Other | | 0.1004 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 112 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146833 -524.91697 -524.91697 -465.8499 -389.88152 40.177308 -1047.8455 -524.91697 0 146900 -524.92015 -524.92015 3.0471636 47.285742 -13.273296 -24.870955 -524.92015 0 147000 -524.92022 -524.92022 -1.9710094 -2.6116139 -0.85234763 -2.4490667 -524.92022 0 147100 -524.92022 -524.92022 0.03763304 -0.06684857 0.29280655 -0.11305886 -524.92022 0 147200 -524.92022 -524.92022 0.0010855192 -0.048525972 0.057037995 -0.0052554655 -524.92022 0 147253 -524.92022 -524.92022 0.007848705 0.0087413962 0.0071969007 0.0076078181 -524.92022 0 Loop time of 1.4052 on 1 procs for 420 steps with 116 atoms 35.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.916972659 -524.920222557 -524.920222557 Force two-norm initial, final = 0.92205 1.08598e-05 Force max component initial, final = 0.831373 6.93372e-06 Final line search alpha, max atom move = 1 6.93372e-06 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1749 | 1.1749 | 1.1749 | 0.0 | 83.61 Neigh | 0.084413 | 0.084413 | 0.084413 | 0.0 | 6.01 Comm | 0.014674 | 0.014674 | 0.014674 | 0.0 | 1.04 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.03 Other | | 0.1306 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 Neighbor list builds = 57 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 147253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147253 -524.97939 -524.97939 -321.43705 -460.6405 152.34256 -656.0132 -524.97939 0 147300 -524.98063 -524.98063 45.538102 28.484863 38.381941 69.747501 -524.98063 0 147400 -524.98067 -524.98067 -1.1649502 -0.78780847 0.40817958 -3.1152218 -524.98067 0 147500 -524.98067 -524.98067 -0.48902156 1.6756945 0.73942906 -3.8821882 -524.98067 0 147600 -524.98067 -524.98067 0.012632042 0.15408927 -0.013088193 -0.10310495 -524.98067 0 147682 -524.98067 -524.98067 2.1958588e-06 1.3038739e-05 2.1530477e-05 -2.798164e-05 -524.98067 0 Loop time of 0.935781 on 1 procs for 429 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.979386545 -524.980666053 -524.980666053 Force two-norm initial, final = 0.666471 1.40634e-07 Force max component initial, final = 0.520329 2.60283e-08 Final line search alpha, max atom move = 1 2.60283e-08 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7956 | 0.7956 | 0.7956 | 0.0 | 85.02 Neigh | 0.032712 | 0.032712 | 0.032712 | 0.0 | 3.50 Comm | 0.026932 | 0.026932 | 0.026932 | 0.0 | 2.88 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.01 Modify | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.05 Other | | 0.07997 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19567 ave 19567 max 19567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19567 Ave neighs/atom = 168.681 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 : 147682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147682 -525.00285 -525.00285 -168.77289 -507.14992 266.21737 -265.38611 -525.00285 0 147700 -525.00307 -525.00307 -6.0126209 -5.1964567 -23.123154 10.281748 -525.00307 0 147800 -525.0031 -525.0031 -0.49882566 -2.3639774 1.6877483 -0.82024787 -525.0031 0 147900 -525.0031 -525.0031 -0.30792687 -0.53189734 -0.35891972 -0.032963545 -525.0031 0 148000 -525.0031 -525.0031 -0.0098224344 -0.0059198579 0.18519945 -0.2087469 -525.0031 0 148078 -525.0031 -525.0031 -0.01509919 -0.016695765 -0.027728235 -0.00087356974 -525.0031 0 Loop time of 0.876893 on 1 procs for 396 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 = -525.002846277 -525.003097188 -525.003097188 Force two-norm initial, final = 0.504623 3.90078e-05 Force max component initial, final = 0.402177 2.19831e-05 Final line search alpha, max atom move = 1 2.19831e-05 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73389 | 0.73389 | 0.73389 | 0.0 | 83.69 Neigh | 0.013571 | 0.013571 | 0.013571 | 0.0 | 1.55 Comm | 0.024613 | 0.024613 | 0.024613 | 0.0 | 2.81 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.05 Other | | 0.1043 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19591 ave 19591 max 19591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19591 Ave neighs/atom = 168.888 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 148078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148078 -524.98908 -524.98908 -29.988268 -527.82623 350.30229 87.559133 -524.98908 0 148100 -524.98918 -524.98918 5.9495376 25.837608 -9.7781063 1.7891113 -524.98918 0 148200 -524.98919 -524.98919 1.0952537 2.5353496 0.32852242 0.42188899 -524.98919 0 148300 -524.98919 -524.98919 1.8019255 1.2822896 1.3196749 2.8038119 -524.98919 0 148400 -524.98919 -524.98919 0.30986708 0.43227238 0.17964485 0.31768402 -524.98919 0 148500 -524.98919 -524.98919 -0.079269583 -0.071117893 -0.086058761 -0.080632096 -524.98919 0 148600 -524.98919 -524.98919 9.5008939e-07 5.8661968e-06 7.708662e-06 -1.0724591e-05 -524.98919 0 148698 -524.98919 -524.98919 4.1551395e-09 -6.2316241e-09 -2.4703556e-08 4.3400598e-08 -524.98919 0 Loop time of 1.42614 on 1 procs for 620 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 = -524.989083073 -524.989185507 -524.989185507 Force two-norm initial, final = 0.507705 4.90405e-11 Force max component initial, final = 0.418533 3.44121e-11 Final line search alpha, max atom move = 1 3.44121e-11 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.231 | 1.231 | 1.231 | 0.0 | 86.32 Neigh | 0.021647 | 0.021647 | 0.021647 | 0.0 | 1.52 Comm | 0.017897 | 0.017897 | 0.017897 | 0.0 | 1.25 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00068712 | 0.00068712 | 0.00068712 | 0.0 | 0.05 Other | | 0.1548 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 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 : 148698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148698 -524.93194 -524.93194 239.7953 70.09216 85.821938 563.47181 -524.93194 0 148700 -524.93199 -524.93199 10.159779 72.206339 68.456857 -110.18386 -524.93199 0 148800 -524.93285 -524.93285 2.8081173 3.0081753 2.8721622 2.5440144 -524.93285 0 148900 -524.93286 -524.93286 0.19711471 1.6527566 1.6263488 -2.6877613 -524.93286 0 149000 -524.93286 -524.93286 0.11170732 0.13388575 0.081562036 0.11967419 -524.93286 0 149100 -524.93286 -524.93286 -9.0139467e-05 2.5699302e-06 4.6164267e-05 -0.0003191526 -524.93286 0 149200 -524.93286 -524.93286 -2.3001929e-08 -1.9595173e-09 -7.2068434e-08 5.0221643e-09 -524.93286 0 149292 -524.93286 -524.93286 1.4743628e-09 6.0486465e-09 -1.079103e-09 -5.4645502e-10 -524.93286 0 Loop time of 1.72363 on 1 procs for 594 steps with 116 atoms 36.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.931935431 -524.932857317 -524.932857317 Force two-norm initial, final = 0.476534 1.21267e-11 Force max component initial, final = 0.446791 4.79693e-12 Final line search alpha, max atom move = 1 4.79693e-12 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4604 | 1.4604 | 1.4604 | 0.0 | 84.73 Neigh | 0.042056 | 0.042056 | 0.042056 | 0.0 | 2.44 Comm | 0.035526 | 0.035526 | 0.035526 | 0.0 | 2.06 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.03 Other | | 0.1849 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149292 -524.87934 -524.87934 108.8209 -472.39998 333.43659 465.42608 -524.87934 0 149300 -524.87986 -524.87986 -123.35356 -105.65031 -327.95749 63.547118 -524.87986 0 149400 -524.88006 -524.88006 -6.3426233 -6.1860297 -3.640737 -9.2011032 -524.88006 0 149500 -524.88006 -524.88006 -1.714413 -2.1011126 -0.1132451 -2.9288814 -524.88006 0 149600 -524.88006 -524.88006 -0.19376826 -0.25311957 -0.42307294 0.094887736 -524.88006 0 149700 -524.88006 -524.88006 -1.2612896e-05 -0.00060812846 0.00080739202 -0.00023710225 -524.88006 0 149800 -524.88006 -524.88006 -1.6605001e-07 8.2155776e-06 -1.1803426e-05 3.0896981e-06 -524.88006 0 149808 -524.88006 -524.88006 -3.8372263e-08 -6.3518737e-08 -1.1990206e-07 6.8304013e-08 -524.88006 0 Loop time of 1.58435 on 1 procs for 516 steps with 116 atoms 34.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.879343463 -524.880064526 -524.880064526 Force two-norm initial, final = 0.600578 1.86121e-09 Force max component initial, final = 0.374633 4.13165e-10 Final line search alpha, max atom move = 1 4.13165e-10 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.331 | 1.331 | 1.331 | 0.0 | 84.01 Neigh | 0.07603 | 0.07603 | 0.07603 | 0.0 | 4.80 Comm | 0.015763 | 0.015763 | 0.015763 | 0.0 | 0.99 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.01 Modify | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.03 Other | | 0.1609 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149808 -524.80869 -524.80869 241.20527 -331.50584 363.58682 691.53484 -524.80869 0 149900 -524.81015 -524.81015 -2.884715 -7.9854125 1.6813644 -2.3500968 -524.81015 0 150000 -524.81015 -524.81015 -0.97279943 1.0785889 -2.9527179 -1.0442692 -524.81015 0 150100 -524.81015 -524.81015 -0.52008205 -0.78835389 -0.1568588 -0.61503344 -524.81015 0 150200 -524.81015 -524.81015 -0.089556038 0.18208412 0.16420981 -0.61496204 -524.81015 0 150300 -524.81015 -524.81015 -0.0054561555 -0.0031796793 0.042470507 -0.055659294 -524.81015 0 150400 -524.81015 -524.81015 -3.542513e-05 -2.4646196e-05 0.00010330198 -0.00018493117 -524.81015 0 150483 -524.81015 -524.81015 1.3215607e-05 4.8784052e-06 4.504413e-05 -1.0275715e-05 -524.81015 0 Loop time of 1.87887 on 1 procs for 675 steps with 116 atoms 36.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.808694638 -524.810149482 -524.810149482 Force two-norm initial, final = 0.694814 3.85768e-08 Force max component initial, final = 0.548458 3.57261e-08 Final line search alpha, max atom move = 1 3.57261e-08 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6078 | 1.6078 | 1.6078 | 0.0 | 85.57 Neigh | 0.051172 | 0.051172 | 0.051172 | 0.0 | 2.72 Comm | 0.019641 | 0.019641 | 0.019641 | 0.0 | 1.05 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.03 Other | | 0.1995 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150483 -524.7329 -524.7329 374.39891 -97.494948 370.04362 850.64806 -524.7329 0 150500 -524.73464 -524.73464 21.838745 -5.9546512 16.245045 55.225842 -524.73464 0 150600 -524.73502 -524.73502 -21.515568 -7.673148 -13.129737 -43.743819 -524.73502 0 150700 -524.73503 -524.73503 2.1088158 3.04908 1.4444844 1.832883 -524.73503 0 150800 -524.73503 -524.73503 0.34760135 0.24221011 0.47079353 0.3298004 -524.73503 0 150900 -524.73503 -524.73503 0.021961867 0.013332465 0.054545013 -0.0019918767 -524.73503 0 150984 -524.73503 -524.73503 0.0015294421 0.00010899155 0.0015306379 0.0029486968 -524.73503 0 Loop time of 1.32262 on 1 procs for 501 steps with 116 atoms 40.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.732899495 -524.73503154 -524.73503154 Force two-norm initial, final = 0.768062 6.0638e-06 Force max component initial, final = 0.674762 2.33898e-06 Final line search alpha, max atom move = 1 2.33898e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1091 | 1.1091 | 1.1091 | 0.0 | 83.85 Neigh | 0.052783 | 0.052783 | 0.052783 | 0.0 | 3.99 Comm | 0.038993 | 0.038993 | 0.038993 | 0.0 | 2.95 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.04 Other | | 0.1211 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 150984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150984 -524.66373 -524.66373 467.42401 130.40305 344.18114 927.68784 -524.66373 0 151000 -524.6658 -524.6658 89.512669 -25.453977 214.96777 79.024214 -524.6658 0 151100 -524.6662 -524.6662 -7.4199047 -6.7988999 -6.9383974 -8.5224167 -524.6662 0 151200 -524.66621 -524.66621 -1.0619313 -1.3360278 2.5838297 -4.4335959 -524.66621 0 151300 -524.66621 -524.66621 0.048919171 0.12371925 -0.36391478 0.38695304 -524.66621 0 151345 -524.66621 -524.66621 0.0031310355 -0.0093681526 0.016448966 0.0023122928 -524.66621 0 Loop time of 1.32426 on 1 procs for 361 steps with 116 atoms 33.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.663726428 -524.666210482 -524.666210482 Force two-norm initial, final = 0.820617 2.61832e-05 Force max component initial, final = 0.736062 1.30552e-05 Final line search alpha, max atom move = 1 1.30552e-05 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0706 | 1.0706 | 1.0706 | 0.0 | 80.84 Neigh | 0.13413 | 0.13413 | 0.13413 | 0.0 | 10.13 Comm | 0.014356 | 0.014356 | 0.014356 | 0.0 | 1.08 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.01 Modify | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.03 Other | | 0.1047 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 151345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151345 -524.60815 -524.60815 432.51259 141.0131 267.66975 888.85493 -524.60815 0 151400 -524.61023 -524.61023 -9.3148614 22.433826 -55.18295 4.8045403 -524.61023 0 151500 -524.61032 -524.61032 3.0185585 14.513663 1.60144 -7.0594277 -524.61032 0 151600 -524.61033 -524.61033 -0.57226456 -0.78186383 -0.064096488 -0.87083336 -524.61033 0 151700 -524.61033 -524.61033 -1.4915159 -1.4379253 -1.6538757 -1.3827466 -524.61033 0 151800 -524.61033 -524.61033 -0.013196974 -0.011338758 -0.010690308 -0.017561857 -524.61033 0 151857 -524.61033 -524.61033 -0.0055150116 -0.00072015814 -0.019969641 0.0041447646 -524.61033 0 Loop time of 1.24384 on 1 procs for 512 steps with 116 atoms 47.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.608151188 -524.610325738 -524.610325738 Force two-norm initial, final = 0.769174 1.65896e-05 Force max component initial, final = 0.705484 1.58551e-05 Final line search alpha, max atom move = 1 1.58551e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99484 | 0.99484 | 0.99484 | 0.0 | 79.98 Neigh | 0.12026 | 0.12026 | 0.12026 | 0.0 | 9.67 Comm | 0.040244 | 0.040244 | 0.040244 | 0.0 | 3.24 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.04 Other | | 0.08787 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 89 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 : 151857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151857 -524.5678 -524.5678 395.84103 164.58903 200.48128 822.45278 -524.5678 0 151900 -524.56942 -524.56942 0.7310311 -20.87264 -3.8570092 26.922742 -524.56942 0 152000 -524.56954 -524.56954 -0.21333128 -0.049467758 1.5983159 -2.1888419 -524.56954 0 152100 -524.56954 -524.56954 -0.22959057 0.13061014 -0.77380255 -0.045579299 -524.56954 0 152200 -524.56954 -524.56954 -0.1133906 -0.097714115 0.25864503 -0.50110273 -524.56954 0 152300 -524.56954 -524.56954 0.0049135556 -0.10245174 0.29980444 -0.18261203 -524.56954 0 152400 -524.56954 -524.56954 0.0029537688 -0.017368492 0.084802876 -0.058573078 -524.56954 0 152500 -524.56954 -524.56954 -0.079506268 -0.088360497 -0.10229532 -0.047862986 -524.56954 0 152538 -524.56954 -524.56954 -0.0069148773 0.016682119 0.0067115947 -0.044138346 -524.56954 0 Loop time of 1.5718 on 1 procs for 681 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 = -524.567800675 -524.569536642 -524.569536642 Force two-norm initial, final = 0.702325 4.0096e-05 Force max component initial, final = 0.652991 3.50443e-05 Final line search alpha, max atom move = 1 3.50443e-05 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3025 | 1.3025 | 1.3025 | 0.0 | 82.87 Neigh | 0.065843 | 0.065843 | 0.065843 | 0.0 | 4.19 Comm | 0.029767 | 0.029767 | 0.029767 | 0.0 | 1.89 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.01 Modify | 0.00073123 | 0.00073123 | 0.00073123 | 0.0 | 0.05 Other | | 0.1728 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 152538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152538 -524.54245 -524.54245 272.76368 -2.9158509 135.47925 685.72765 -524.54245 0 152600 -524.54343 -524.54343 18.282325 -0.65036536 -19.43994 74.937281 -524.54343 0 152700 -524.54348 -524.54348 -0.6125892 -1.1465056 -0.3208524 -0.37040955 -524.54348 0 152800 -524.54348 -524.54348 0.11452037 0.26136331 0.38996116 -0.30776336 -524.54348 0 152900 -524.54348 -524.54348 -0.0017078146 -0.0050940988 -0.0012230544 0.0011937095 -524.54348 0 152982 -524.54348 -524.54348 -0.001323945 -0.0016254463 -0.001392291 -0.00095409761 -524.54348 0 Loop time of 1.0075 on 1 procs for 444 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 = -524.542448433 -524.543480305 -524.543480305 Force two-norm initial, final = 0.564895 2.08892e-06 Force max component initial, final = 0.544605 1.29125e-06 Final line search alpha, max atom move = 1 1.29125e-06 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81104 | 0.81104 | 0.81104 | 0.0 | 80.50 Neigh | 0.088452 | 0.088452 | 0.088452 | 0.0 | 8.78 Comm | 0.013742 | 0.013742 | 0.013742 | 0.0 | 1.36 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.04 Other | | 0.09377 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152982 -524.52863 -524.52863 208.04571 -18.355499 77.593806 564.89882 -524.52863 0 153000 -524.52906 -524.52906 -81.801951 -86.305213 -75.209761 -83.890878 -524.52906 0 153100 -524.52922 -524.52922 4.4858644 7.2908713 1.8357813 4.3309404 -524.52922 0 153200 -524.52922 -524.52922 -0.56463731 -0.78721601 -0.54811919 -0.35857673 -524.52922 0 153300 -524.52922 -524.52922 -0.4547592 -0.3294694 -0.88315241 -0.1516558 -524.52922 0 153400 -524.52922 -524.52922 -0.003533717 -0.026456296 -0.039200828 0.055055972 -524.52922 0 153500 -524.52922 -524.52922 0.00028077051 0.00028406647 -0.00033016774 0.0008884128 -524.52922 0 153600 -524.52922 -524.52922 2.2062463e-05 1.4559115e-05 4.7313127e-05 4.3151478e-06 -524.52922 0 153612 -524.52922 -524.52922 2.6971774e-06 -1.0285804e-05 1.8817909e-06 1.6495545e-05 -524.52922 0 Loop time of 1.54576 on 1 procs for 630 steps with 116 atoms 41.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.528631293 -524.529218366 -524.529218366 Force two-norm initial, final = 0.45766 1.76014e-08 Force max component initial, final = 0.448745 1.31031e-08 Final line search alpha, max atom move = 1 1.31031e-08 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3642 | 1.3642 | 1.3642 | 0.0 | 88.26 Neigh | 0.054555 | 0.054555 | 0.054555 | 0.0 | 3.53 Comm | 0.017706 | 0.017706 | 0.017706 | 0.0 | 1.15 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.01 Modify | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.04 Other | | 0.1086 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 153612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153612 -524.52622 -524.52622 181.58703 87.183593 22.875705 434.7018 -524.52622 0 153700 -524.5265 -524.5265 24.829027 37.940937 6.170175 30.375967 -524.5265 0 153800 -524.5265 -524.5265 -1.0584485 -1.6441956 -1.5388113 0.007661422 -524.5265 0 153900 -524.5265 -524.5265 -0.96282904 -0.56362455 -0.73907365 -1.5857889 -524.5265 0 154000 -524.5265 -524.5265 -0.031004923 -0.071529663 -0.099645988 0.078160881 -524.5265 0 154100 -524.5265 -524.5265 -0.028739408 -0.020774367 -0.057147273 -0.0082965841 -524.5265 0 154172 -524.5265 -524.5265 -0.0015843335 -0.0035260729 -0.0010834382 -0.00014348932 -524.5265 0 Loop time of 1.7233 on 1 procs for 560 steps with 116 atoms 37.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.526215911 -524.5265037 -524.5265037 Force two-norm initial, final = 0.354681 3.01421e-06 Force max component initial, final = 0.345382 2.80192e-06 Final line search alpha, max atom move = 1 2.80192e-06 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.407 | 1.407 | 1.407 | 0.0 | 81.65 Neigh | 0.041089 | 0.041089 | 0.041089 | 0.0 | 2.38 Comm | 0.079053 | 0.079053 | 0.079053 | 0.0 | 4.59 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.012856 | 0.012856 | 0.012856 | 0.0 | 0.75 Other | | 0.1832 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154172 -524.53445 -524.53445 103.41818 115.61991 -41.258432 235.89306 -524.53445 0 154200 -524.53453 -524.53453 -1.3444589 2.7826202 -23.247252 16.431256 -524.53453 0 154300 -524.53455 -524.53455 -1.6838404 -0.70385211 -0.71818508 -3.629484 -524.53455 0 154400 -524.53455 -524.53455 2.531457 2.228145 1.3059848 4.0602413 -524.53455 0 154500 -524.53455 -524.53455 -0.28951301 0.42265149 0.30900648 -1.600197 -524.53455 0 154600 -524.53455 -524.53455 -0.008277735 -0.017720488 0.011435297 -0.018548014 -524.53455 0 154700 -524.53455 -524.53455 1.2570428e-05 -3.5815609e-05 -2.7663455e-06 7.6293238e-05 -524.53455 0 154713 -524.53455 -524.53455 0.00021922246 0.00070810591 -3.1087888e-05 -1.935064e-05 -524.53455 0 Loop time of 1.37058 on 1 procs for 541 steps with 116 atoms 41.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.534451135 -524.534546156 -524.534546156 Force two-norm initial, final = 0.215492 5.65394e-07 Force max component initial, final = 0.187451 5.62711e-07 Final line search alpha, max atom move = 1 5.62711e-07 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1497 | 1.1497 | 1.1497 | 0.0 | 83.89 Neigh | 0.023768 | 0.023768 | 0.023768 | 0.0 | 1.73 Comm | 0.070886 | 0.070886 | 0.070886 | 0.0 | 5.17 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.01 Modify | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.04 Other | | 0.1255 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 154713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154713 -524.55433 -524.55433 -83.772667 -93.211819 -118.35487 -39.751317 -524.55433 0 154800 -524.5546 -524.5546 -1.1608238 1.0541362 -2.723576 -1.8130317 -524.5546 0 154900 -524.5546 -524.5546 -1.2361003 -0.09450543 -1.9115546 -1.702241 -524.5546 0 155000 -524.5546 -524.5546 -0.57696415 0.27441025 -0.78128885 -1.2240138 -524.5546 0 155100 -524.5546 -524.5546 -0.31597998 -0.20986111 -0.42262843 -0.31545039 -524.5546 0 155120 -524.5546 -524.5546 0.0062866444 0.0084469307 0.007758416 0.0026545863 -524.5546 0 Loop time of 0.895911 on 1 procs for 407 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 = -524.554328941 -524.554597232 -524.554597232 Force two-norm initial, final = 0.153595 1.26121e-05 Force max component initial, final = 0.094056 6.7125e-06 Final line search alpha, max atom move = 1 6.7125e-06 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74511 | 0.74511 | 0.74511 | 0.0 | 83.17 Neigh | 0.006727 | 0.006727 | 0.006727 | 0.0 | 0.75 Comm | 0.012661 | 0.012661 | 0.012661 | 0.0 | 1.41 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00042939 | 0.00042939 | 0.00042939 | 0.0 | 0.05 Other | | 0.1309 | | | 14.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 155120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155120 -524.58747 -524.58747 -166.12287 -115.29307 -176.26815 -206.8074 -524.58747 0 155200 -524.58811 -524.58811 2.226246 1.9848807 7.2587102 -2.5648528 -524.58811 0 155300 -524.58811 -524.58811 -0.047883403 -0.048311366 0.058345182 -0.15368402 -524.58811 0 155391 -524.58811 -524.58811 0.02481417 -0.02181471 0.045719802 0.050537418 -524.58811 0 Loop time of 0.664932 on 1 procs for 271 steps with 116 atoms 45.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.587468522 -524.588107994 -524.588107994 Force two-norm initial, final = 0.266641 5.76306e-05 Force max component initial, final = 0.164337 4.01564e-05 Final line search alpha, max atom move = 1 4.01564e-05 Iterations, force evaluations = 271 542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51626 | 0.51626 | 0.51626 | 0.0 | 77.64 Neigh | 0.015537 | 0.015537 | 0.015537 | 0.0 | 2.34 Comm | 0.066643 | 0.066643 | 0.066643 | 0.0 | 10.02 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.01 Modify | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.05 Other | | 0.06611 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 155391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155391 -524.63294 -524.63294 -232.96944 -152.36931 -239.55447 -306.98454 -524.63294 0 155400 -524.63376 -524.63376 -290.58968 -395.58276 -94.392384 -381.79389 -524.63376 0 155500 -524.63399 -524.63399 0.93455513 2.9011992 0.50642755 -0.60396139 -524.63399 0 155600 -524.63399 -524.63399 -0.084105778 -0.42574178 0.14224512 0.031179325 -524.63399 0 155698 -524.63399 -524.63399 -0.0014747201 -0.0013353639 -0.0019422928 -0.0011465036 -524.63399 0 Loop time of 0.816258 on 1 procs for 307 steps with 116 atoms 44.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.632942998 -524.633986967 -524.633986967 Force two-norm initial, final = 0.366305 3.13292e-06 Force max component initial, final = 0.243906 1.54292e-06 Final line search alpha, max atom move = 1 1.54292e-06 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65439 | 0.65439 | 0.65439 | 0.0 | 80.17 Neigh | 0.042761 | 0.042761 | 0.042761 | 0.0 | 5.24 Comm | 0.025223 | 0.025223 | 0.025223 | 0.0 | 3.09 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00035048 | 0.00035048 | 0.00035048 | 0.0 | 0.04 Other | | 0.09346 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 155698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155698 -524.68806 -524.68806 -201.26159 -20.653291 -266.65678 -316.47469 -524.68806 0 155700 -524.68811 -524.68811 -72.157738 -301.79597 -9.0314966 94.354249 -524.68811 0 155800 -524.68913 -524.68913 -1.0220357 -7.4723174 1.7909865 2.6152237 -524.68913 0 155900 -524.68913 -524.68913 0.18407213 0.47427724 0.37300048 -0.29506131 -524.68913 0 156000 -524.68913 -524.68913 0.13821376 0.11865852 0.20063661 0.095346144 -524.68913 0 156027 -524.68913 -524.68913 -0.0059698474 -0.0014473246 -0.00040439399 -0.016057824 -524.68913 0 Loop time of 0.811456 on 1 procs for 329 steps with 116 atoms 46.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.688058541 -524.68913235 -524.68913235 Force two-norm initial, final = 0.36441 2.59651e-05 Force max component initial, final = 0.251391 1.27549e-05 Final line search alpha, max atom move = 1 1.27549e-05 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66097 | 0.66097 | 0.66097 | 0.0 | 81.45 Neigh | 0.091145 | 0.091145 | 0.091145 | 0.0 | 11.23 Comm | 0.027095 | 0.027095 | 0.027095 | 0.0 | 3.34 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 0.04 Other | | 0.0318 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 156027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156027 -524.7442 -524.7442 -104.79562 210.09009 -257.57418 -266.90276 -524.7442 0 156100 -524.74495 -524.74495 15.328684 18.167259 23.679688 4.1391055 -524.74495 0 156200 -524.74496 -524.74496 -2.6556004 0.12659792 -6.1832646 -1.9101345 -524.74496 0 156300 -524.74497 -524.74497 -1.2748071 -1.5005603 -2.5606531 0.23679195 -524.74497 0 156400 -524.74497 -524.74497 0.20870451 0.14945056 0.237847 0.23881597 -524.74497 0 156500 -524.74497 -524.74497 0.00011991359 -0.0010150108 0.0038318469 -0.0024570954 -524.74497 0 156600 -524.74497 -524.74497 1.1427151e-05 1.1209077e-05 1.1398873e-05 1.1673504e-05 -524.74497 0 156673 -524.74497 -524.74497 -2.9869e-07 -3.9261512e-07 -6.8111676e-07 1.7766189e-07 -524.74497 0 Loop time of 1.57008 on 1 procs for 646 steps with 116 atoms 45.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.744197687 -524.744965345 -524.744965345 Force two-norm initial, final = 0.363783 7.1848e-10 Force max component initial, final = 0.211972 5.40932e-10 Final line search alpha, max atom move = 1 5.40932e-10 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3506 | 1.3506 | 1.3506 | 0.0 | 86.02 Neigh | 0.048659 | 0.048659 | 0.048659 | 0.0 | 3.10 Comm | 0.032632 | 0.032632 | 0.032632 | 0.0 | 2.08 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.04 Other | | 0.1374 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 68 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 156673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156673 -524.79061 -524.79061 -29.453775 363.60696 -227.90745 -224.06084 -524.79061 0 156700 -524.79102 -524.79102 -73.389912 -93.749914 -40.964732 -85.455091 -524.79102 0 156800 -524.79106 -524.79106 3.3064486 1.8446733 6.8448214 1.2298509 -524.79106 0 156900 -524.79106 -524.79106 0.015738443 -0.11007016 0.15457972 0.0027057728 -524.79106 0 157000 -524.79106 -524.79106 -0.0002044006 0.0028804418 0.0087953785 -0.012289022 -524.79106 0 157043 -524.79106 -524.79106 -0.00021561125 0.00069175061 -0.0017429647 0.00040438034 -524.79106 0 Loop time of 0.899763 on 1 procs for 370 steps with 116 atoms 44.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.790614629 -524.791057878 -524.791057878 Force two-norm initial, final = 0.396273 1.55879e-06 Force max component initial, final = 0.28874 1.38418e-06 Final line search alpha, max atom move = 1 1.38418e-06 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70617 | 0.70617 | 0.70617 | 0.0 | 78.48 Neigh | 0.12357 | 0.12357 | 0.12357 | 0.0 | 13.73 Comm | 0.012008 | 0.012008 | 0.012008 | 0.0 | 1.33 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.04 Other | | 0.05755 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157043 -524.81817 -524.81817 -18.961932 394.39948 -185.08641 -266.19887 -524.81817 0 157100 -524.8184 -524.8184 7.2595253 29.00131 15.145593 -22.368328 -524.8184 0 157200 -524.81843 -524.81843 3.1871369 1.9476599 6.4493411 1.1644098 -524.81843 0 157300 -524.81843 -524.81843 0.18517595 0.33159573 0.049777508 0.1741546 -524.81843 0 157400 -524.81843 -524.81843 -0.0024905512 0.0049460741 0.0050800014 -0.017497729 -524.81843 0 157500 -524.81843 -524.81843 -0.0024009783 -0.0033143921 -0.0012561756 -0.0026323673 -524.81843 0 157577 -524.81843 -524.81843 3.5527884e-05 3.3935622e-05 3.1132468e-05 4.1515563e-05 -524.81843 0 Loop time of 1.35607 on 1 procs for 534 steps with 116 atoms 43.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.818166618 -524.818426285 -524.818426285 Force two-norm initial, final = 0.408974 5.02661e-08 Force max component initial, final = 0.313175 3.29684e-08 Final line search alpha, max atom move = 1 3.29684e-08 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1733 | 1.1733 | 1.1733 | 0.0 | 86.52 Neigh | 0.038648 | 0.038648 | 0.038648 | 0.0 | 2.85 Comm | 0.033335 | 0.033335 | 0.033335 | 0.0 | 2.46 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.04 Other | | 0.11 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157577 -524.8212 -524.8212 7.2197645 375.83316 -124.66158 -229.51229 -524.8212 0 157600 -524.82129 -524.82129 31.986699 -0.066715169 69.379474 26.647339 -524.82129 0 157700 -524.82131 -524.82131 1.4771306 -3.5492923 3.5952272 4.3854569 -524.82131 0 157800 -524.82131 -524.82131 0.74448628 -0.19656771 0.17340254 2.256624 -524.82131 0 157900 -524.82131 -524.82131 0.63424897 2.0297482 -1.1108317 0.98383035 -524.82131 0 158000 -524.82131 -524.82131 -0.094692852 -0.059425565 -0.12794537 -0.096707622 -524.82131 0 158100 -524.82131 -524.82131 -0.003468883 -0.0049918255 -0.0024571502 -0.0029576732 -524.82131 0 158107 -524.82131 -524.82131 0.0009173797 0.0042661445 -0.0024134733 0.00089946789 -524.82131 0 Loop time of 1.21034 on 1 procs for 530 steps with 116 atoms 46.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.821197874 -524.821306837 -524.821306837 Force two-norm initial, final = 0.364079 6.15794e-06 Force max component initial, final = 0.298417 3.38673e-06 Final line search alpha, max atom move = 1 3.38673e-06 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0891 | 1.0891 | 1.0891 | 0.0 | 89.98 Neigh | 0.01087 | 0.01087 | 0.01087 | 0.0 | 0.90 Comm | 0.015446 | 0.015446 | 0.015446 | 0.0 | 1.28 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.05 Other | | 0.09429 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 158107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158107 -524.79637 -524.79637 103.4216 351.89532 -50.035445 8.4049212 -524.79637 0 158200 -524.79661 -524.79661 -2.7588478 -4.4441661 -0.27122078 -3.5611565 -524.79661 0 158300 -524.79661 -524.79661 0.0042186628 -0.013693335 0.0085657972 0.017783526 -524.79661 0 158400 -524.79661 -524.79661 -0.00010667429 -0.0086961549 0.015825644 -0.0074495122 -524.79661 0 158405 -524.79661 -524.79661 -0.00020848734 0.0047164575 -0.0023135522 -0.0030283673 -524.79661 0 Loop time of 0.642534 on 1 procs for 298 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 = -524.796369904 -524.796607827 -524.796607827 Force two-norm initial, final = 0.294781 6.04732e-06 Force max component initial, final = 0.279404 3.7447e-06 Final line search alpha, max atom move = 1 3.7447e-06 Iterations, force evaluations = 298 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52157 | 0.52157 | 0.52157 | 0.0 | 81.17 Neigh | 0.009093 | 0.009093 | 0.009093 | 0.0 | 1.42 Comm | 0.043614 | 0.043614 | 0.043614 | 0.0 | 6.79 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Modify | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.05 Other | | 0.06791 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 158405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158405 -524.74278 -524.74278 193.76366 265.77267 -2.3622533 317.88056 -524.74278 0 158500 -524.74387 -524.74387 1.590973 1.3960867 1.039243 2.3375893 -524.74387 0 158600 -524.74387 -524.74387 -0.16529152 0.03798128 0.25028354 -0.78413937 -524.74387 0 158700 -524.74387 -524.74387 0.0030952243 0.073608281 -0.097312943 0.032990334 -524.74387 0 158800 -524.74387 -524.74387 0.0021163542 0.0073312764 0.0035455587 -0.0045277725 -524.74387 0 158869 -524.74387 -524.74387 -0.0016331971 -0.0032484049 -0.0008497738 -0.00080141251 -524.74387 0 Loop time of 1.12944 on 1 procs for 464 steps with 116 atoms 45.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.742779786 -524.743872161 -524.743872161 Force two-norm initial, final = 0.366655 2.79799e-06 Force max component initial, final = 0.252417 2.5798e-06 Final line search alpha, max atom move = 1 2.5798e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.011 | 1.011 | 1.011 | 0.0 | 89.51 Neigh | 0.057796 | 0.057796 | 0.057796 | 0.0 | 5.12 Comm | 0.014923 | 0.014923 | 0.014923 | 0.0 | 1.32 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.01 Modify | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.04 Other | | 0.04518 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 158869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158869 -524.66237 -524.66237 204.29293 77.025349 -21.654451 557.50791 -524.66237 0 158900 -524.66449 -524.66449 64.193438 -8.8978248 116.32911 85.149024 -524.66449 0 159000 -524.66465 -524.66465 -5.5396374 -8.6795044 -2.8072835 -5.1321243 -524.66465 0 159100 -524.66465 -524.66465 -0.17204623 -0.062238573 -0.067779389 -0.38612073 -524.66465 0 159200 -524.66465 -524.66465 -0.007730572 0.13263275 -0.029615341 -0.12620913 -524.66465 0 159300 -524.66465 -524.66465 -7.5368284e-06 0.00010559504 0.00011114134 -0.00023934687 -524.66465 0 159340 -524.66465 -524.66465 -8.3067147e-06 -5.5082711e-06 -1.1012923e-05 -8.3989504e-06 -524.66465 0 Loop time of 1.06827 on 1 procs for 471 steps with 116 atoms 47.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.66237377 -524.66465476 -524.66465476 Force two-norm initial, final = 0.499951 1.47757e-08 Force max component initial, final = 0.442779 8.74856e-09 Final line search alpha, max atom move = 1 8.74856e-09 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90068 | 0.90068 | 0.90068 | 0.0 | 84.31 Neigh | 0.0274 | 0.0274 | 0.0274 | 0.0 | 2.56 Comm | 0.040361 | 0.040361 | 0.040361 | 0.0 | 3.78 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.05 Other | | 0.09923 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 159340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159340 -524.55972 -524.55972 247.14671 -23.656794 3.1056998 761.99121 -524.55972 0 159400 -524.56334 -524.56334 12.545128 -1.9735718 6.2285772 33.380379 -524.56334 0 159500 -524.56342 -524.56342 1.2278123 1.0407223 0.99718778 1.6455267 -524.56342 0 159600 -524.56342 -524.56342 0.25391484 -0.26880519 0.40559518 0.62495454 -524.56342 0 159700 -524.56342 -524.56342 -0.0091663616 -0.010865148 -0.0025335838 -0.014100353 -524.56342 0 159793 -524.56342 -524.56342 0.016258241 -0.022271318 0.027944952 0.04310109 -524.56342 0 Loop time of 1.2059 on 1 procs for 453 steps with 116 atoms 43.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.559718015 -524.563422018 -524.563422018 Force two-norm initial, final = 0.6669 4.53045e-05 Force max component initial, final = 0.605324 3.42373e-05 Final line search alpha, max atom move = 1 3.42373e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96083 | 0.96083 | 0.96083 | 0.0 | 79.68 Neigh | 0.12798 | 0.12798 | 0.12798 | 0.0 | 10.61 Comm | 0.025182 | 0.025182 | 0.025182 | 0.0 | 2.09 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.0004878 | 0.0004878 | 0.0004878 | 0.0 | 0.04 Other | | 0.09131 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 159793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159793 -524.44392 -524.44392 316.43263 -17.241781 48.256186 918.28347 -524.44392 0 159800 -524.44727 -524.44727 -29.906475 -138.67356 -172.80813 221.76226 -524.44727 0 159900 -524.44878 -524.44878 3.977469 12.283215 -5.1227218 4.771914 -524.44878 0 160000 -524.44879 -524.44879 -0.01819418 -0.28460104 0.13713668 0.092881814 -524.44879 0 160100 -524.44879 -524.44879 -0.22340357 -0.15126296 -0.18434882 -0.33459893 -524.44879 0 160200 -524.44879 -524.44879 -0.021266378 -0.0076526394 -0.009618199 -0.046528294 -524.44879 0 160208 -524.44879 -524.44879 -0.0023445153 -0.0021914319 -0.002917667 -0.0019244469 -524.44879 0 Loop time of 1.06639 on 1 procs for 415 steps with 116 atoms 40.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.443924264 -524.448786241 -524.448786241 Force two-norm initial, final = 0.798959 5.01735e-06 Force max component initial, final = 0.729699 2.31916e-06 Final line search alpha, max atom move = 1 2.31916e-06 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88604 | 0.88604 | 0.88604 | 0.0 | 83.09 Neigh | 0.13209 | 0.13209 | 0.13209 | 0.0 | 12.39 Comm | 0.013011 | 0.013011 | 0.013011 | 0.0 | 1.22 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.01 Modify | 0.00040936 | 0.00040936 | 0.00040936 | 0.0 | 0.04 Other | | 0.03474 | | | 3.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 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 : 160208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160208 -524.3242 -524.3242 349.73879 -3.4558564 58.338961 994.33327 -524.3242 0 160300 -524.32977 -524.32977 7.7595545 11.052934 13.288154 -1.0624245 -524.32977 0 160400 -524.32979 -524.32979 0.0025971538 0.16129819 -0.84350768 0.69000095 -524.32979 0 160500 -524.32979 -524.32979 -0.35754912 0.14489921 -0.18558212 -1.0319645 -524.32979 0 160600 -524.32979 -524.32979 -0.051622001 0.019706394 -0.017818416 -0.15675398 -524.32979 0 160700 -524.32979 -524.32979 -0.0025427992 -0.021369807 0.034187319 -0.020445909 -524.32979 0 160759 -524.32979 -524.32979 0.0003787725 0.00068603815 -7.4815879e-05 0.00052509522 -524.32979 0 Loop time of 1.14234 on 1 procs for 551 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.324202926 -524.329794825 -524.329794825 Force two-norm initial, final = 0.862638 1.136e-06 Force max component initial, final = 0.790389 5.45583e-07 Final line search alpha, max atom move = 1 5.45583e-07 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96683 | 0.96683 | 0.96683 | 0.0 | 84.64 Neigh | 0.070291 | 0.070291 | 0.070291 | 0.0 | 6.15 Comm | 0.027393 | 0.027393 | 0.027393 | 0.0 | 2.40 Output | 0.0078778 | 0.0078778 | 0.0078778 | 0.0 | 0.69 Modify | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 0.05 Other | | 0.06942 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 160759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160759 -524.2069 -524.2069 275.92538 -142.66342 9.5506616 960.88891 -524.2069 0 160800 -524.21168 -524.21168 10.881463 -4.8148073 21.385526 16.073671 -524.21168 0 160900 -524.21203 -524.21203 -0.80176919 4.4446513 -3.2339836 -3.6159752 -524.21203 0 161000 -524.21203 -524.21203 -1.0115617 -0.95264811 1.0647662 -3.1468032 -524.21203 0 161100 -524.21203 -524.21203 -0.15614322 0.062198475 -0.30380044 -0.22682769 -524.21203 0 161200 -524.21203 -524.21203 -7.1822822e-06 9.5125587e-05 0.00012489218 -0.00024156461 -524.21203 0 161207 -524.21203 -524.21203 0.00013726273 0.000173423 0.00024320388 -4.8386943e-06 -524.21203 0 Loop time of 1.15142 on 1 procs for 448 steps with 116 atoms 41.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.206901981 -524.212027529 -524.212027529 Force two-norm initial, final = 0.839615 5.8734e-07 Force max component initial, final = 0.764114 1.93459e-07 Final line search alpha, max atom move = 1 1.93459e-07 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89894 | 0.89894 | 0.89894 | 0.0 | 78.07 Neigh | 0.089893 | 0.089893 | 0.089893 | 0.0 | 7.81 Comm | 0.057337 | 0.057337 | 0.057337 | 0.0 | 4.98 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00045156 | 0.00045156 | 0.00045156 | 0.0 | 0.04 Other | | 0.1047 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 161207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161207 -524.09262 -524.09262 208.24154 -263.50109 -12.369605 900.59533 -524.09262 0 161300 -524.09709 -524.09709 -9.5164492 -13.952294 1.0074694 -15.604523 -524.09709 0 161400 -524.09711 -524.09711 0.3052288 1.0501713 -5.9170186 5.7825337 -524.09711 0 161500 -524.09711 -524.09711 -0.66402203 -0.53011592 0.24504156 -1.7069917 -524.09711 0 161600 -524.09711 -524.09711 0.074183453 -0.20407072 0.11500545 0.31161562 -524.09711 0 161659 -524.09711 -524.09711 0.0011211547 0.0009713092 0.00054917221 0.0018429826 -524.09711 0 Loop time of 1.05398 on 1 procs for 452 steps with 116 atoms 45.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.092621747 -524.097108548 -524.097108548 Force two-norm initial, final = 0.80588 2.35793e-06 Force max component initial, final = 0.716409 1.46591e-06 Final line search alpha, max atom move = 1 1.46591e-06 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91514 | 0.91514 | 0.91514 | 0.0 | 86.83 Neigh | 0.086894 | 0.086894 | 0.086894 | 0.0 | 8.24 Comm | 0.013931 | 0.013931 | 0.013931 | 0.0 | 1.32 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.04 Other | | 0.0375 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 161659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161659 -523.9852 -523.9852 228.06637 -192.54407 15.899126 860.84407 -523.9852 0 161700 -523.98903 -523.98903 37.388038 62.964069 5.7564186 43.443627 -523.98903 0 161800 -523.98924 -523.98924 -0.14618601 -1.3107909 2.7795348 -1.907302 -523.98924 0 161900 -523.98925 -523.98925 0.77206212 -0.048436027 3.0216559 -0.65703355 -523.98925 0 162000 -523.98925 -523.98925 0.37489115 0.23130131 1.2584477 -0.36507555 -523.98925 0 162100 -523.98925 -523.98925 -0.16738553 0.64277151 -0.6069008 -0.53802728 -523.98925 0 162200 -523.98925 -523.98925 -0.045349541 -0.059627416 -0.01541871 -0.061002498 -523.98925 0 162225 -523.98925 -523.98925 0.0017665438 0.0024718029 -0.0001980914 0.00302592 -523.98925 0 Loop time of 1.41406 on 1 procs for 566 steps with 116 atoms 41.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.985198245 -523.989245749 -523.989245749 Force two-norm initial, final = 0.756892 4.48636e-06 Force max component initial, final = 0.684997 2.40764e-06 Final line search alpha, max atom move = 1 2.40764e-06 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2241 | 1.2241 | 1.2241 | 0.0 | 86.56 Neigh | 0.080698 | 0.080698 | 0.080698 | 0.0 | 5.71 Comm | 0.045006 | 0.045006 | 0.045006 | 0.0 | 3.18 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00055599 | 0.00055599 | 0.00055599 | 0.0 | 0.04 Other | | 0.06362 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 77 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 162225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162225 -523.89007 -523.89007 263.60811 -56.517759 43.530386 803.81171 -523.89007 0 162300 -523.89355 -523.89355 -6.8685262 -3.2524853 -2.1458894 -15.207204 -523.89355 0 162400 -523.89359 -523.89359 -1.1552269 0.99060249 3.9502883 -8.4065714 -523.89359 0 162500 -523.89359 -523.89359 -0.097950744 0.37491444 -1.2689479 0.60018121 -523.89359 0 162600 -523.89359 -523.89359 1.6681513 1.576214 2.504353 0.9238868 -523.89359 0 162700 -523.89359 -523.89359 0.010819347 0.031085622 0.023304217 -0.021931797 -523.89359 0 162800 -523.89359 -523.89359 0.0016110403 -0.0004137689 0.0013239735 0.0039229164 -523.89359 0 162839 -523.89359 -523.89359 -0.0003997009 -0.0035549416 0.0029555446 -0.00059970566 -523.89359 0 Loop time of 1.54772 on 1 procs for 614 steps with 116 atoms 41.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.89007303 -523.893587986 -523.893587986 Force two-norm initial, final = 0.69159 4.45156e-06 Force max component initial, final = 0.639824 2.8308e-06 Final line search alpha, max atom move = 1 2.8308e-06 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3087 | 1.3087 | 1.3087 | 0.0 | 84.56 Neigh | 0.072787 | 0.072787 | 0.072787 | 0.0 | 4.70 Comm | 0.057121 | 0.057121 | 0.057121 | 0.0 | 3.69 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.04 Other | | 0.1084 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 162839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162839 -523.81218 -523.81218 317.20551 140.56359 69.612896 741.44005 -523.81218 0 162900 -523.81507 -523.81507 -13.12107 -22.844917 -18.809005 2.2907121 -523.81507 0 163000 -523.81517 -523.81517 -1.6395528 -1.7972564 -2.3533825 -0.76801944 -523.81517 0 163100 -523.81517 -523.81517 -0.014219487 0.05407898 -0.028240277 -0.068497164 -523.81517 0 163138 -523.81517 -523.81517 0.13188909 0.08572197 0.045897264 0.26404803 -523.81517 0 Loop time of 0.777575 on 1 procs for 299 steps with 116 atoms 42.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.81217707 -523.815173432 -523.815173432 Force two-norm initial, final = 0.644584 0.000235053 Force max component initial, final = 0.590388 0.000210263 Final line search alpha, max atom move = 1 0.000210263 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61614 | 0.61614 | 0.61614 | 0.0 | 79.24 Neigh | 0.095636 | 0.095636 | 0.095636 | 0.0 | 12.30 Comm | 0.010524 | 0.010524 | 0.010524 | 0.0 | 1.35 Output | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.01 Modify | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.04 Other | | 0.05494 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 163138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163138 -523.75604 -523.75604 345.10477 307.6399 75.863108 651.8113 -523.75604 0 163200 -523.75828 -523.75828 8.5678305 9.4659213 5.8069835 10.430587 -523.75828 0 163300 -523.75837 -523.75837 0.62947358 2.0152603 0.40577822 -0.53261777 -523.75837 0 163400 -523.75837 -523.75837 1.7579924 -0.78063088 1.5182536 4.5363545 -523.75837 0 163500 -523.75837 -523.75837 -0.13395706 -0.082771491 -0.037196819 -0.28190286 -523.75837 0 163528 -523.75837 -523.75837 -0.0029914352 0.0035693431 0.00050256842 -0.013046217 -523.75837 0 Loop time of 0.945958 on 1 procs for 390 steps with 116 atoms 45.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.756039395 -523.758371496 -523.758371496 Force two-norm initial, final = 0.607163 2.13755e-05 Force max component initial, final = 0.519227 1.03934e-05 Final line search alpha, max atom move = 1 1.03934e-05 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79919 | 0.79919 | 0.79919 | 0.0 | 84.49 Neigh | 0.06781 | 0.06781 | 0.06781 | 0.0 | 7.17 Comm | 0.012916 | 0.012916 | 0.012916 | 0.0 | 1.37 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.04 Other | | 0.06554 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163528 -523.72228 -523.72228 221.98722 165.95502 46.616578 453.39007 -523.72228 0 163600 -523.72337 -523.72337 -8.027519 -1.739368 -20.59944 -1.7437493 -523.72337 0 163700 -523.72339 -523.72339 -1.0209472 -0.18245533 -1.5765413 -1.3038451 -523.72339 0 163800 -523.72339 -523.72339 -0.42467526 -1.3201037 -0.34435134 0.39042922 -523.72339 0 163900 -523.72339 -523.72339 -0.028822373 0.12064869 0.0025602738 -0.20967608 -523.72339 0 164000 -523.72339 -523.72339 -0.001416725 0.0010656506 -0.0057481415 0.00043231579 -523.72339 0 164100 -523.72339 -523.72339 -0.00034541344 -0.00019704386 -0.00050874556 -0.00033045091 -523.72339 0 164124 -523.72339 -523.72339 -9.6471139e-05 -0.00012194389 -5.4348526e-05 -0.000113121 -523.72339 0 Loop time of 1.34523 on 1 procs for 596 steps with 116 atoms 43.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.722275299 -523.723388175 -523.723388175 Force two-norm initial, final = 0.405355 1.41668e-07 Force max component initial, final = 0.361318 9.72044e-08 Final line search alpha, max atom move = 1 9.72044e-08 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1511 | 1.1511 | 1.1511 | 0.0 | 85.57 Neigh | 0.059407 | 0.059407 | 0.059407 | 0.0 | 4.42 Comm | 0.016758 | 0.016758 | 0.016758 | 0.0 | 1.25 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.04 Other | | 0.1173 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 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 : 164124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164124 -523.70551 -523.70551 77.253523 -19.527699 7.8985751 243.38969 -523.70551 0 164200 -523.70578 -523.70578 -8.0503358 -27.784425 13.941618 -10.308201 -523.70578 0 164300 -523.7058 -523.7058 0.22154082 -1.6561859 0.93290622 1.3879022 -523.7058 0 164400 -523.7058 -523.7058 0.0080053367 -0.04323053 0.020177227 0.047069313 -523.7058 0 164500 -523.7058 -523.7058 6.6161093e-05 -0.00053447775 -0.00046096589 0.0011939269 -523.7058 0 164551 -523.7058 -523.7058 1.0769682e-08 1.0607528e-06 1.5810562e-08 -1.0442544e-06 -523.7058 0 Loop time of 1.00824 on 1 procs for 427 steps with 116 atoms 43.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.705511442 -523.705798457 -523.705798457 Force two-norm initial, final = 0.202461 5.63871e-09 Force max component initial, final = 0.194021 1.30235e-09 Final line search alpha, max atom move = 1 1.30235e-09 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8868 | 0.8868 | 0.8868 | 0.0 | 87.95 Neigh | 0.063551 | 0.063551 | 0.063551 | 0.0 | 6.30 Comm | 0.012314 | 0.012314 | 0.012314 | 0.0 | 1.22 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.04 Other | | 0.04506 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 164551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164551 -523.70472 -523.70472 36.332865 29.477015 -20.770635 100.29222 -523.70472 0 164600 -523.70474 -523.70474 0.48951787 7.3010804 -1.8874548 -3.945072 -523.70474 0 164700 -523.70474 -523.70474 -0.82802964 0.2117467 -1.2539661 -1.4418695 -523.70474 0 164800 -523.70474 -523.70474 -0.011296365 0.16306115 0.16202614 -0.35897638 -523.70474 0 164900 -523.70474 -523.70474 0.003281067 0.033740177 -0.010080063 -0.013816912 -523.70474 0 165000 -523.70474 -523.70474 3.2041019e-05 -0.0010483648 0.0012643772 -0.00011988935 -523.70474 0 165005 -523.70474 -523.70474 -7.1712775e-05 0.00026779253 -0.00043063311 -5.229775e-05 -523.70474 0 Loop time of 0.934326 on 1 procs for 454 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.704716838 -523.704743089 -523.704743089 Force two-norm initial, final = 0.0855835 4.35224e-07 Force max component initial, final = 0.0799606 3.43357e-07 Final line search alpha, max atom move = 1 3.43357e-07 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82011 | 0.82011 | 0.82011 | 0.0 | 87.78 Neigh | 0.034916 | 0.034916 | 0.034916 | 0.0 | 3.74 Comm | 0.024788 | 0.024788 | 0.024788 | 0.0 | 2.65 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.01 Modify | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 0.05 Other | | 0.05398 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 165005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165005 -523.72007 -523.72007 -13.91269 77.74079 -55.12905 -64.34981 -523.72007 0 165100 -523.72016 -523.72016 -0.20961122 0.20635711 -0.67657303 -0.15861774 -523.72016 0 165200 -523.72016 -523.72016 -0.061396 -0.035056855 0.11738519 -0.26651634 -523.72016 0 165300 -523.72016 -523.72016 -0.034800107 0.081581461 -0.10066143 -0.085320349 -523.72016 0 165400 -523.72016 -523.72016 -0.035583689 -0.034585012 -0.021814539 -0.050351516 -523.72016 0 165490 -523.72016 -523.72016 4.7571049e-06 -0.00014286564 -7.732731e-05 0.00023446426 -523.72016 0 Loop time of 1.12374 on 1 procs for 485 steps with 116 atoms 42.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.720071532 -523.720156243 -523.720156243 Force two-norm initial, final = 0.0999039 2.37253e-07 Force max component initial, final = 0.0619841 1.86943e-07 Final line search alpha, max atom move = 1 1.86943e-07 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99862 | 0.99862 | 0.99862 | 0.0 | 88.87 Neigh | 0.0080805 | 0.0080805 | 0.0080805 | 0.0 | 0.72 Comm | 0.013025 | 0.013025 | 0.013025 | 0.0 | 1.16 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.04 Other | | 0.1035 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 165490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165490 -523.75155 -523.75155 -157.87603 -50.721457 -107.96839 -314.93824 -523.75155 0 165500 -523.75204 -523.75204 -39.843008 96.5764 -69.845232 -146.26019 -523.75204 0 165600 -523.75231 -523.75231 12.294295 6.5922794 7.6579704 22.632634 -523.75231 0 165700 -523.75231 -523.75231 -0.3640676 -0.48182196 -1.1344619 0.52408111 -523.75231 0 165800 -523.75231 -523.75231 0.27717721 0.48372713 0.16784217 0.17996233 -523.75231 0 165893 -523.75231 -523.75231 -0.0015233218 0.004580559 -0.013095712 0.0039451879 -523.75231 0 Loop time of 1.07245 on 1 procs for 403 steps with 116 atoms 40.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.751550695 -523.752312748 -523.752312748 Force two-norm initial, final = 0.28711 1.201e-05 Force max component initial, final = 0.251091 1.04386e-05 Final line search alpha, max atom move = 1 1.04386e-05 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82593 | 0.82593 | 0.82593 | 0.0 | 77.01 Neigh | 0.075939 | 0.075939 | 0.075939 | 0.0 | 7.08 Comm | 0.050342 | 0.050342 | 0.050342 | 0.0 | 4.69 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.04 Other | | 0.1198 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 165893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165893 -523.80345 -523.80345 -343.0295 -279.18277 -141.38729 -608.51843 -523.80345 0 165900 -523.80464 -523.80464 -32.023638 -62.139257 -48.121897 14.190241 -523.80464 0 166000 -523.8057 -523.8057 -10.402899 -15.026943 -8.3156909 -7.8660632 -523.8057 0 166100 -523.80572 -523.80572 0.44110815 0.60044129 0.67780348 0.045079676 -523.80572 0 166200 -523.80572 -523.80572 0.42336419 -0.016068859 0.47338183 0.81277959 -523.80572 0 166300 -523.80572 -523.80572 0.0274085 0.031259381 0.023861708 0.027104412 -523.80572 0 166400 -523.80572 -523.80572 0.00030310234 0.00034844258 0.00040576443 0.00015510002 -523.80572 0 166500 -523.80572 -523.80572 4.9236341e-08 -4.7162205e-07 5.1427809e-07 1.0505299e-07 -523.80572 0 166567 -523.80572 -523.80572 -1.1695277e-09 8.9210485e-09 -1.1727142e-08 -7.0249003e-10 -523.80572 0 Loop time of 1.73232 on 1 procs for 674 steps with 116 atoms 39.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.803447334 -523.805716109 -523.805716109 Force two-norm initial, final = 0.572062 3.48777e-11 Force max component initial, final = 0.485035 9.34334e-12 Final line search alpha, max atom move = 1 9.34334e-12 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3776 | 1.3776 | 1.3776 | 0.0 | 79.52 Neigh | 0.092596 | 0.092596 | 0.092596 | 0.0 | 5.35 Comm | 0.056325 | 0.056325 | 0.056325 | 0.0 | 3.25 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.04 Other | | 0.205 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 85 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 : 166567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166567 -523.87844 -523.87844 -356.64305 -171.12249 -127.1859 -771.62076 -523.87844 0 166600 -523.88132 -523.88132 -254.47223 -407.03542 -198.31762 -158.06364 -523.88132 0 166700 -523.88167 -523.88167 -2.2924515 5.7121579 -0.22183651 -12.367676 -523.88167 0 166800 -523.88167 -523.88167 0.11164199 0.40486238 -0.350004 0.28006758 -523.88167 0 166900 -523.88167 -523.88167 0.054098865 0.12940922 -0.27194955 0.30483693 -523.88167 0 167000 -523.88167 -523.88167 -0.028787185 -0.096003296 0.35097477 -0.34133303 -523.88167 0 167057 -523.88167 -523.88167 0.0016666847 -0.0072555096 -0.003317726 0.01557329 -523.88167 0 Loop time of 1.58751 on 1 procs for 490 steps with 116 atoms 34.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.878443633 -523.881674354 -523.881674354 Force two-norm initial, final = 0.672959 1.88708e-05 Force max component initial, final = 0.614769 1.2407e-05 Final line search alpha, max atom move = 1 1.2407e-05 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3264 | 1.3264 | 1.3264 | 0.0 | 83.55 Neigh | 0.073058 | 0.073058 | 0.073058 | 0.0 | 4.60 Comm | 0.036423 | 0.036423 | 0.036423 | 0.0 | 2.29 Output | 0.028421 | 0.028421 | 0.028421 | 0.0 | 1.79 Modify | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.04 Other | | 0.1227 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 167057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167057 -523.97251 -523.97251 -323.2931 20.149583 -97.938158 -892.09073 -523.97251 0 167100 -523.97606 -523.97606 -28.108933 -57.562582 -56.162483 29.398266 -523.97606 0 167200 -523.97641 -523.97641 7.2654991 7.1272295 -0.019152818 14.688421 -523.97641 0 167300 -523.97642 -523.97642 -2.5837272 -0.58363981 -1.49154 -5.6760017 -523.97642 0 167400 -523.97642 -523.97642 -3.4920522 -7.4061367 -4.9791802 1.9091604 -523.97642 0 167500 -523.97642 -523.97642 -0.18681595 -0.46528514 -0.039325174 -0.055837525 -523.97642 0 167584 -523.97642 -523.97642 0.014979605 0.0028465449 0.0059446072 0.036147664 -523.97642 0 Loop time of 1.84947 on 1 procs for 527 steps with 116 atoms 32.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.972514507 -523.976420121 -523.976420121 Force two-norm initial, final = 0.755881 2.93444e-05 Force max component initial, final = 0.710431 2.87873e-05 Final line search alpha, max atom move = 1 2.87873e-05 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4957 | 1.4957 | 1.4957 | 0.0 | 80.87 Neigh | 0.13668 | 0.13668 | 0.13668 | 0.0 | 7.39 Comm | 0.030525 | 0.030525 | 0.030525 | 0.0 | 1.65 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.01 Modify | 0.00054169 | 0.00054169 | 0.00054169 | 0.0 | 0.03 Other | | 0.1859 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 138 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 : 167584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167584 -524.08038 -524.08038 -310.57331 153.68128 -68.972038 -1016.4292 -524.08038 0 167600 -524.08376 -524.08376 -74.507737 -170.03855 -82.18142 28.696756 -524.08376 0 167700 -524.08498 -524.08498 -48.749639 -81.308044 20.467574 -85.408445 -524.08498 0 167800 -524.085 -524.085 -1.361133 2.1280328 -3.5525341 -2.6588976 -524.085 0 167900 -524.085 -524.085 0.47228001 0.42563128 1.2127733 -0.22156456 -524.085 0 168000 -524.085 -524.085 0.15601561 1.03093 -0.0813826 -0.48150062 -524.085 0 168100 -524.085 -524.085 -1.2143566 -0.75591568 -1.3996144 -1.4875397 -524.085 0 168200 -524.085 -524.085 0.029336675 0.017163561 0.00010172701 0.070744736 -524.085 0 168276 -524.085 -524.085 -0.0010861474 -0.0024628702 0.016203587 -0.016999159 -524.085 0 Loop time of 2.33572 on 1 procs for 692 steps with 116 atoms 33.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.080380772 -524.084999614 -524.084999614 Force two-norm initial, final = 0.864883 3.4361e-05 Force max component initial, final = 0.809119 1.3533e-05 Final line search alpha, max atom move = 1 1.3533e-05 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9144 | 1.9144 | 1.9144 | 0.0 | 81.96 Neigh | 0.12175 | 0.12175 | 0.12175 | 0.0 | 5.21 Comm | 0.092898 | 0.092898 | 0.092898 | 0.0 | 3.98 Output | 0.0080237 | 0.0080237 | 0.0080237 | 0.0 | 0.34 Modify | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 0.03 Other | | 0.1979 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 90 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 168276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168276 -524.1969 -524.1969 -317.34054 220.13241 -39.073679 -1133.0804 -524.1969 0 168300 -524.20137 -524.20137 13.243055 -108.85076 -2.7345071 151.31443 -524.20137 0 168400 -524.20218 -524.20218 -2.7268345 12.949624 -8.3831659 -12.746961 -524.20218 0 168500 -524.20219 -524.20219 0.086122484 -1.406172 1.3995157 0.26502376 -524.20219 0 168600 -524.20219 -524.20219 -0.038552094 0.14792358 -0.076290738 -0.18728912 -524.20219 0 168700 -524.20219 -524.20219 0.042679839 -0.3674354 0.20375914 0.29171577 -524.20219 0 168800 -524.20219 -524.20219 0.001746674 0.00086790974 0.0019526682 0.0024194442 -524.20219 0 168900 -524.20219 -524.20219 0.00020538865 0.00097811523 -0.00095413064 0.00059218136 -524.20219 0 168922 -524.20219 -524.20219 1.7840933e-05 -0.00010675581 0.00016994941 -9.6707946e-06 -524.20219 0 Loop time of 1.62535 on 1 procs for 646 steps with 116 atoms 45.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.196904565 -524.202194737 -524.202194737 Force two-norm initial, final = 0.966565 1.98888e-07 Force max component initial, final = 0.901636 1.35193e-07 Final line search alpha, max atom move = 1 1.35193e-07 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3785 | 1.3785 | 1.3785 | 0.0 | 84.81 Neigh | 0.1103 | 0.1103 | 0.1103 | 0.0 | 6.79 Comm | 0.034242 | 0.034242 | 0.034242 | 0.0 | 2.11 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.04 Other | | 0.1015 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 168922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168922 -524.31727 -524.31727 -399.53437 127.15827 -42.457993 -1283.3034 -524.31727 0 169000 -524.32363 -524.32363 -65.829246 -80.221067 -233.14694 115.88026 -524.32363 0 169100 -524.32373 -524.32373 -2.046077 -1.4414862 1.1712939 -5.8680387 -524.32373 0 169200 -524.32373 -524.32373 2.4948637 0.099933659 10.574894 -3.1902363 -524.32373 0 169300 -524.32373 -524.32373 -0.12430096 0.017801607 -0.11903692 -0.27166756 -524.32373 0 169378 -524.32373 -524.32373 -0.0053204101 -0.0037561899 -0.0083074333 -0.0038976072 -524.32373 0 Loop time of 1.36437 on 1 procs for 456 steps with 116 atoms 38.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.317265421 -524.32373255 -524.32373255 Force two-norm initial, final = 1.07728 1.03896e-05 Force max component initial, final = 1.02081 6.60557e-06 Final line search alpha, max atom move = 1 6.60557e-06 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1022 | 1.1022 | 1.1022 | 0.0 | 80.79 Neigh | 0.098076 | 0.098076 | 0.098076 | 0.0 | 7.19 Comm | 0.090123 | 0.090123 | 0.090123 | 0.0 | 6.61 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.03 Other | | 0.07342 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 92 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 169378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169378 -524.44281 -524.44281 -619.08788 -118.5481 -82.022196 -1656.6933 -524.44281 0 169400 -524.45036 -524.45036 6.8883665 134.582 75.712667 -189.62957 -524.45036 0 169500 -524.45251 -524.45251 25.106021 10.798881 5.4847862 59.034396 -524.45251 0 169600 -524.45259 -524.45259 -1.9630763 -3.29644 5.7712977 -8.3640868 -524.45259 0 169700 -524.45259 -524.45259 -0.15128039 0.34918242 -0.68166148 -0.12136212 -524.45259 0 169800 -524.45259 -524.45259 0.0091722986 0.05969811 -0.0089380692 -0.023243145 -524.45259 0 169900 -524.45259 -524.45259 0.0057045224 0.0093125196 -0.025306217 0.033107265 -524.45259 0 170000 -524.45259 -524.45259 0.00091460437 0.00062456113 0.0017023871 0.00041686483 -524.45259 0 170100 -524.45259 -524.45259 -0.00011074403 -5.2281498e-05 -0.00021123419 -6.8716407e-05 -524.45259 0 170184 -524.45259 -524.45259 2.0470969e-08 3.0766436e-08 4.8954202e-08 -1.830773e-08 -524.45259 0 Loop time of 1.96308 on 1 procs for 806 steps with 116 atoms 41.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.442807698 -524.452589307 -524.452589307 Force two-norm initial, final = 1.37295 5.84699e-11 Force max component initial, final = 1.31726 3.89e-11 Final line search alpha, max atom move = 1 3.89e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6644 | 1.6644 | 1.6644 | 0.0 | 84.79 Neigh | 0.072316 | 0.072316 | 0.072316 | 0.0 | 3.68 Comm | 0.087373 | 0.087373 | 0.087373 | 0.0 | 4.45 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.01 Modify | 0.00075746 | 0.00075746 | 0.00075746 | 0.0 | 0.04 Other | | 0.1381 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 118 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 170184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170184 -524.57789 -524.57789 -680.86804 -156.46026 -86.222743 -1799.9211 -524.57789 0 170200 -524.58551 -524.58551 -20.97808 -100.97401 -18.699066 56.738836 -524.58551 0 170300 -524.58796 -524.58796 -46.481706 -75.70013 -104.84671 41.101724 -524.58796 0 170400 -524.588 -524.588 -1.2008054 -1.0525924 -1.0941913 -1.4556325 -524.588 0 170500 -524.588 -524.588 0.26443627 -0.60351938 0.23725913 1.1595691 -524.588 0 170600 -524.588 -524.588 0.18782251 0.20429177 -0.062772844 0.4219486 -524.588 0 170653 -524.588 -524.588 -0.017041399 -0.026439721 0.0279925 -0.052676977 -524.588 0 Loop time of 1.08252 on 1 procs for 469 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 = -524.577893237 -524.587998324 -524.587998324 Force two-norm initial, final = 1.48606 5.19464e-05 Force max component initial, final = 1.43025 4.18628e-05 Final line search alpha, max atom move = 1 4.18628e-05 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90515 | 0.90515 | 0.90515 | 0.0 | 83.62 Neigh | 0.065788 | 0.065788 | 0.065788 | 0.0 | 6.08 Comm | 0.027918 | 0.027918 | 0.027918 | 0.0 | 2.58 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.01 Modify | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.04 Other | | 0.08313 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 106 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 : 170653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170653 -524.71001 -524.71001 -563.38287 -96.123049 -21.956458 -1572.0691 -524.71001 0 170700 -524.71689 -524.71689 -10.66491 -20.992627 21.631544 -32.633648 -524.71689 0 170800 -524.71735 -524.71735 -1.5053862 -2.2287774 -0.83326346 -1.4541177 -524.71735 0 170900 -524.71735 -524.71735 -0.89836082 -0.47704747 -2.5057638 0.28772885 -524.71735 0 171000 -524.71735 -524.71735 0.0029695061 0.005641102 0.0033328085 -6.5392274e-05 -524.71735 0 171072 -524.71735 -524.71735 -0.00010785507 -0.0026799178 0.00025762904 0.0020987236 -524.71735 0 Loop time of 1.07801 on 1 procs for 419 steps with 116 atoms 39.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.710013868 -524.717349599 -524.717349599 Force two-norm initial, final = 1.29631 2.87592e-06 Force max component initial, final = 1.24843 2.12697e-06 Final line search alpha, max atom move = 1 2.12697e-06 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89546 | 0.89546 | 0.89546 | 0.0 | 83.07 Neigh | 0.081839 | 0.081839 | 0.081839 | 0.0 | 7.59 Comm | 0.039566 | 0.039566 | 0.039566 | 0.0 | 3.67 Output | 7.844e-05 | 7.844e-05 | 7.844e-05 | 0.0 | 0.01 Modify | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.04 Other | | 0.06068 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 79 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 : 171072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171072 -524.82148 -524.82148 -462.81157 -161.23147 24.516889 -1251.7201 -524.82148 0 171100 -524.82564 -524.82564 62.808021 139.72374 221.14577 -172.44545 -524.82564 0 171200 -524.82603 -524.82603 -3.7756492 -30.418939 -1.306247 20.398238 -524.82603 0 171300 -524.82605 -524.82605 -3.7292027 -11.36719 3.7534937 -3.5739119 -524.82605 0 171400 -524.82606 -524.82606 -0.56714073 2.6096258 -3.1527328 -1.1583152 -524.82606 0 171500 -524.82606 -524.82606 -1.0056614 -1.0430654 -2.2330711 0.2591522 -524.82606 0 171600 -524.82606 -524.82606 0.0024010736 0.040958092 -0.029408515 -0.0043463564 -524.82606 0 171675 -524.82606 -524.82606 -0.07731351 -0.0962399 -0.073964888 -0.061735742 -524.82606 0 Loop time of 1.31553 on 1 procs for 603 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 = -524.821478057 -524.826057361 -524.826057361 Force two-norm initial, final = 1.04095 0.000110468 Force max component initial, final = 0.993573 7.6361e-05 Final line search alpha, max atom move = 1 7.6361e-05 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0731 | 1.0731 | 1.0731 | 0.0 | 81.57 Neigh | 0.091569 | 0.091569 | 0.091569 | 0.0 | 6.96 Comm | 0.059795 | 0.059795 | 0.059795 | 0.0 | 4.55 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.04 Other | | 0.09036 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 144 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 : 171675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171675 -524.90286 -524.90286 -422.18569 -357.9446 18.644893 -927.25735 -524.90286 0 171700 -524.90512 -524.90512 -75.234572 -93.895833 30.809381 -162.61726 -524.90512 0 171800 -524.90537 -524.90537 5.913194 14.077537 4.0940806 -0.43203614 -524.90537 0 171900 -524.90538 -524.90538 -0.032209007 -0.28591191 0.12944701 0.059837878 -524.90538 0 172000 -524.90538 -524.90538 0.0023051771 -0.045159565 -0.035116345 0.087191442 -524.90538 0 172100 -524.90538 -524.90538 0.00045225805 -0.0011599888 0.0013810013 0.0011357617 -524.90538 0 172126 -524.90538 -524.90538 0.0032539532 -0.0055296315 0.012725464 0.0025660275 -524.90538 0 Loop time of 0.918664 on 1 procs for 451 steps with 116 atoms 48.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.902862483 -524.90537602 -524.90537602 Force two-norm initial, final = 0.818072 1.13025e-05 Force max component initial, final = 0.735774 1.00942e-05 Final line search alpha, max atom move = 1 1.00942e-05 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76575 | 0.76575 | 0.76575 | 0.0 | 83.35 Neigh | 0.042544 | 0.042544 | 0.042544 | 0.0 | 4.63 Comm | 0.045086 | 0.045086 | 0.045086 | 0.0 | 4.91 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.0004065 | 0.0004065 | 0.0004065 | 0.0 | 0.04 Other | | 0.06477 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 Neighbor list builds = 65 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 172126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172126 -524.94925 -524.94925 -310.54595 -468.65343 89.066732 -552.05115 -524.94925 0 172200 -524.95014 -524.95014 40.881738 46.818944 33.760662 42.065608 -524.95014 0 172300 -524.95015 -524.95015 -0.39317238 0.13755184 -0.48917824 -0.82789073 -524.95015 0 172400 -524.95015 -524.95015 -0.052440037 -0.04981425 -0.11684949 0.0093436348 -524.95015 0 172500 -524.95015 -524.95015 -0.00063826933 0.035315935 -0.0075137859 -0.029716957 -524.95015 0 172600 -524.95015 -524.95015 0.062190825 0.081548965 0.06594581 0.039077701 -524.95015 0 172602 -524.95015 -524.95015 0.00043893478 -0.0024273078 -0.00074282333 0.0044869354 -524.95015 0 Loop time of 1.04037 on 1 procs for 476 steps with 116 atoms 44.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.949254981 -524.950149948 -524.950149948 Force two-norm initial, final = 0.593368 1.01606e-05 Force max component initial, final = 0.437927 3.55924e-06 Final line search alpha, max atom move = 1 3.55924e-06 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84712 | 0.84712 | 0.84712 | 0.0 | 81.43 Neigh | 0.048752 | 0.048752 | 0.048752 | 0.0 | 4.69 Comm | 0.013131 | 0.013131 | 0.013131 | 0.0 | 1.26 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.01 Modify | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.04 Other | | 0.1308 | | | 12.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19551 ave 19551 max 19551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19551 Ave neighs/atom = 168.543 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 172602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172602 -524.95812 -524.95812 -164.70958 -517.20427 191.46674 -168.39119 -524.95812 0 172700 -524.95824 -524.95824 -1.3093249 4.4494562 -6.1249642 -2.2524666 -524.95824 0 172800 -524.95824 -524.95824 1.0548988 0.71154484 2.0322139 0.42093771 -524.95824 0 172900 -524.95824 -524.95824 -0.29447636 -0.63241555 -0.59269389 0.34168036 -524.95824 0 173000 -524.95824 -524.95824 -0.021459337 -0.019256832 -0.019317161 -0.025804018 -524.95824 0 173100 -524.95824 -524.95824 0.0032887669 0.0056246496 -0.00011980342 0.0043614545 -524.95824 0 173200 -524.95824 -524.95824 2.0968308e-05 8.8578385e-06 1.3238931e-05 4.0808154e-05 -524.95824 0 173202 -524.95824 -524.95824 1.8808991e-05 5.4802382e-05 -5.9928658e-06 7.617458e-06 -524.95824 0 Loop time of 1.36767 on 1 procs for 600 steps with 116 atoms 41.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.95811679 -524.958238793 -524.958238793 Force two-norm initial, final = 0.458872 4.4329e-08 Force max component initial, final = 0.410206 4.34694e-08 Final line search alpha, max atom move = 1 4.34694e-08 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.171 | 1.171 | 1.171 | 0.0 | 85.62 Neigh | 0.035127 | 0.035127 | 0.035127 | 0.0 | 2.57 Comm | 0.015692 | 0.015692 | 0.015692 | 0.0 | 1.15 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 0.04 Other | | 0.1452 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19559 ave 19559 max 19559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19559 Ave neighs/atom = 168.612 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 : 173202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173202 -524.93203 -524.93203 -22.683758 -524.66768 277.31767 179.29873 -524.93203 0 173300 -524.93221 -524.93221 0.083086742 0.00068414132 -0.29794753 0.54652361 -524.93221 0 173400 -524.93221 -524.93221 -0.0021015466 0.0045583787 -0.0054332322 -0.0054297862 -524.93221 0 173500 -524.93221 -524.93221 -3.9380375e-05 -7.6233834e-05 0.00010403828 -0.00014594557 -524.93221 0 173524 -524.93221 -524.93221 -1.0437459e-06 4.0713012e-05 8.7561705e-07 -4.4719867e-05 -524.93221 0 Loop time of 0.720279 on 1 procs for 322 steps with 116 atoms 43.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.932033717 -524.932207369 -524.932207369 Force two-norm initial, final = 0.494073 6.79e-08 Force max component initial, final = 0.416086 3.54621e-08 Final line search alpha, max atom move = 1 3.54621e-08 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61106 | 0.61106 | 0.61106 | 0.0 | 84.84 Neigh | 0.016869 | 0.016869 | 0.016869 | 0.0 | 2.34 Comm | 0.017707 | 0.017707 | 0.017707 | 0.0 | 2.46 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.009047 | 0.009047 | 0.009047 | 0.0 | 1.26 Other | | 0.06554 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 173524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173524 -524.86983 -524.86983 294.60311 89.773052 139.28026 654.75601 -524.86983 0 173600 -524.87107 -524.87107 -6.237175 -9.6282262 -6.4959996 -2.5872993 -524.87107 0 173700 -524.87108 -524.87108 -0.56185775 0.84379511 -2.7281249 0.19875655 -524.87108 0 173800 -524.87108 -524.87108 -0.63058994 -0.98080664 0.910302 -1.8212652 -524.87108 0 173900 -524.87108 -524.87108 -1.352995 -1.3729782 -1.0066271 -1.6793797 -524.87108 0 174000 -524.87108 -524.87108 -0.020166994 -0.075260575 -0.013372726 0.028132318 -524.87108 0 174100 -524.87108 -524.87108 0.083736589 0.083092646 0.075236849 0.092880271 -524.87108 0 174139 -524.87108 -524.87108 -0.015491699 -0.015761715 -0.014486936 -0.016226447 -524.87108 0 Loop time of 1.18062 on 1 procs for 615 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 = -524.869834027 -524.871076207 -524.871076207 Force two-norm initial, final = 0.559252 2.26122e-05 Force max component initial, final = 0.519249 1.28681e-05 Final line search alpha, max atom move = 1 1.28681e-05 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0149 | 1.0149 | 1.0149 | 0.0 | 85.96 Neigh | 0.017929 | 0.017929 | 0.017929 | 0.0 | 1.52 Comm | 0.026094 | 0.026094 | 0.026094 | 0.0 | 2.21 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.01 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.05 Other | | 0.121 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 174139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174139 -524.80738 -524.80738 123.73148 -448.33708 261.92129 557.61023 -524.80738 0 174200 -524.80837 -524.80837 1.2269221 -10.293572 7.9845734 5.9897653 -524.80837 0 174300 -524.80839 -524.80839 1.2899109 2.5873126 0.28677223 0.99564774 -524.80839 0 174400 -524.80839 -524.80839 0.15000224 0.12267827 0.25449283 0.072835618 -524.80839 0 174500 -524.80839 -524.80839 0.27118444 0.22719641 0.29612458 0.29023234 -524.80839 0 174592 -524.80839 -524.80839 -0.0032718441 -0.0019891071 -0.0059038111 -0.0019226141 -524.80839 0 Loop time of 0.71125 on 1 procs for 453 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 = -524.807379164 -524.80838772 -524.80838772 Force two-norm initial, final = 0.620797 6.99256e-06 Force max component initial, final = 0.442291 4.68273e-06 Final line search alpha, max atom move = 1 4.68273e-06 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56674 | 0.56674 | 0.56674 | 0.0 | 79.68 Neigh | 0.092729 | 0.092729 | 0.092729 | 0.0 | 13.04 Comm | 0.013276 | 0.013276 | 0.013276 | 0.0 | 1.87 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.07 Other | | 0.03796 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174592 -524.73032 -524.73032 260.71053 -288.78513 300.43298 770.48374 -524.73032 0 174600 -524.73154 -524.73154 198.513 364.56111 54.247886 176.72999 -524.73154 0 174700 -524.73214 -524.73214 -2.0787161 -4.9143468 2.4329327 -3.7547342 -524.73214 0 174800 -524.73214 -524.73214 -1.3148175 0.20896484 -2.3877791 -1.7656381 -524.73214 0 174900 -524.73214 -524.73214 0.022420804 0.24773385 -0.081831747 -0.098639691 -524.73214 0 175000 -524.73214 -524.73214 -0.088160791 -0.077062966 -0.058004574 -0.12941483 -524.73214 0 175055 -524.73214 -524.73214 0.090381961 0.04321807 0.068682995 0.15924482 -524.73214 0 Loop time of 0.756589 on 1 procs for 463 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 = -524.730318791 -524.732140311 -524.732140311 Force two-norm initial, final = 0.720655 0.000142872 Force max component initial, final = 0.611199 0.000126316 Final line search alpha, max atom move = 1 0.000126316 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6237 | 0.6237 | 0.6237 | 0.0 | 82.44 Neigh | 0.021931 | 0.021931 | 0.021931 | 0.0 | 2.90 Comm | 0.014296 | 0.014296 | 0.014296 | 0.0 | 1.89 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.01 Modify | 0.00043535 | 0.00043535 | 0.00043535 | 0.0 | 0.06 Other | | 0.09614 | | | 12.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 175055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175055 -524.65165 -524.65165 390.04362 -56.493248 314.26522 912.3589 -524.65165 0 175100 -524.65397 -524.65397 -27.983866 -75.385765 50.168666 -58.734499 -524.65397 0 175200 -524.65415 -524.65415 0.4187516 2.0622959 1.0355689 -1.84161 -524.65415 0 175300 -524.65415 -524.65415 1.4498328 2.0205463 0.6250125 1.7039395 -524.65415 0 175371 -524.65415 -524.65415 0.024051769 0.13261181 0.012670431 -0.07312694 -524.65415 0 Loop time of 0.759143 on 1 procs for 316 steps with 116 atoms 43.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.651649725 -524.65415332 -524.65415332 Force two-norm initial, final = 0.797725 0.000132296 Force max component initial, final = 0.723883 0.000105254 Final line search alpha, max atom move = 1 0.000105254 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59556 | 0.59556 | 0.59556 | 0.0 | 78.45 Neigh | 0.059253 | 0.059253 | 0.059253 | 0.0 | 7.81 Comm | 0.02644 | 0.02644 | 0.02644 | 0.0 | 3.48 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.01 Modify | 0.00033164 | 0.00033164 | 0.00033164 | 0.0 | 0.04 Other | | 0.07751 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 175371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175371 -524.58202 -524.58202 448.16525 100.48507 285.81038 958.2003 -524.58202 0 175400 -524.58444 -524.58444 59.053231 -9.31169 67.595259 118.87612 -524.58444 0 175500 -524.58472 -524.58472 -1.8583208 -2.896084 2.0124125 -4.6912907 -524.58472 0 175600 -524.58473 -524.58473 -3.6558745 -0.26673166 -9.0698715 -1.6310203 -524.58473 0 175700 -524.58473 -524.58473 -2.6789549 -4.4975969 -0.93848279 -2.6007851 -524.58473 0 175800 -524.58473 -524.58473 -0.30198163 -0.41594223 -0.28977956 -0.20022311 -524.58473 0 175900 -524.58473 -524.58473 -0.00077687585 -0.0017222579 2.9043689e-05 -0.00063741331 -524.58473 0 175961 -524.58473 -524.58473 0.0036440321 0.0039967196 -0.0033504564 0.010285833 -524.58473 0 Loop time of 1.36538 on 1 procs for 590 steps with 116 atoms 44.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.582023838 -524.584727471 -524.584727471 Force two-norm initial, final = 0.827158 9.28865e-06 Force max component initial, final = 0.760475 8.16351e-06 Final line search alpha, max atom move = 1 8.16351e-06 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1615 | 1.1615 | 1.1615 | 0.0 | 85.07 Neigh | 0.034661 | 0.034661 | 0.034661 | 0.0 | 2.54 Comm | 0.018037 | 0.018037 | 0.018037 | 0.0 | 1.32 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.00059843 | 0.00059843 | 0.00059843 | 0.0 | 0.04 Other | | 0.1504 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 175961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175961 -524.52626 -524.52626 402.95194 87.120662 214.89623 906.83892 -524.52626 0 176000 -524.52843 -524.52843 35.821531 -72.883982 124.82948 55.519093 -524.52843 0 176100 -524.52857 -524.52857 3.0103765 5.898205 -2.0562835 5.1892081 -524.52857 0 176200 -524.52858 -524.52858 -0.23071401 0.72084964 0.77371577 -2.1867074 -524.52858 0 176300 -524.52858 -524.52858 -0.026508281 -0.078967403 -0.45159271 0.45103527 -524.52858 0 176400 -524.52858 -524.52858 -0.00044551967 0.0022126584 0.0042091112 -0.0077583286 -524.52858 0 176472 -524.52858 -524.52858 -0.00067275937 -0.0005317629 -0.00077475195 -0.00071176326 -524.52858 0 Loop time of 1.05558 on 1 procs for 511 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 = -524.526264188 -524.528575983 -524.528575983 Force two-norm initial, final = 0.767058 1.01371e-06 Force max component initial, final = 0.719959 6.15303e-07 Final line search alpha, max atom move = 1 6.15303e-07 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8709 | 0.8709 | 0.8709 | 0.0 | 82.50 Neigh | 0.075838 | 0.075838 | 0.075838 | 0.0 | 7.18 Comm | 0.029299 | 0.029299 | 0.029299 | 0.0 | 2.78 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00048757 | 0.00048757 | 0.00048757 | 0.0 | 0.05 Other | | 0.07895 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176472 -524.48677 -524.48677 404.63505 188.71964 171.5447 853.64081 -524.48677 0 176500 -524.48848 -524.48848 15.262229 -1.7503231 29.514577 18.022433 -524.48848 0 176600 -524.48869 -524.48869 -0.3813713 0.80064982 0.62868635 -2.5734501 -524.48869 0 176700 -524.48869 -524.48869 -0.063085016 0.10186817 -0.2102009 -0.080922312 -524.48869 0 176800 -524.48869 -524.48869 0.0079137937 -0.029090764 0.047305105 0.0055270396 -524.48869 0 176900 -524.48869 -524.48869 0.010887034 0.013211174 0.01569303 0.0037568993 -524.48869 0 176936 -524.48869 -524.48869 2.5771677e-05 9.381832e-05 0.00014099403 -0.00015749731 -524.48869 0 Loop time of 0.916122 on 1 procs for 464 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 = -524.486774955 -524.48869132 -524.48869132 Force two-norm initial, final = 0.725378 3.95769e-07 Force max component initial, final = 0.677948 1.25084e-07 Final line search alpha, max atom move = 1 1.25084e-07 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75576 | 0.75576 | 0.75576 | 0.0 | 82.50 Neigh | 0.035745 | 0.035745 | 0.035745 | 0.0 | 3.90 Comm | 0.013337 | 0.013337 | 0.013337 | 0.0 | 1.46 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.04 Other | | 0.1108 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176936 -524.46362 -524.46362 274.48379 15.733921 116.79307 690.92437 -524.46362 0 177000 -524.46466 -524.46466 -20.425744 19.166946 -63.941354 -16.502824 -524.46466 0 177100 -524.4647 -524.4647 0.9358048 2.179862 0.61385042 0.013701974 -524.4647 0 177200 -524.4647 -524.4647 0.63730141 0.21060943 1.3520722 0.34922264 -524.4647 0 177300 -524.4647 -524.4647 0.018673292 0.039452455 0.012864491 0.0037029304 -524.4647 0 177392 -524.4647 -524.4647 0.0026007748 0.0019549234 0.0020369589 0.0038104421 -524.4647 0 Loop time of 0.917304 on 1 procs for 456 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 = -524.463618689 -524.464703384 -524.464703384 Force two-norm initial, final = 0.56663 5.19877e-06 Force max component initial, final = 0.548905 3.0271e-06 Final line search alpha, max atom move = 1 3.0271e-06 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74022 | 0.74022 | 0.74022 | 0.0 | 80.70 Neigh | 0.029342 | 0.029342 | 0.029342 | 0.0 | 3.20 Comm | 0.033617 | 0.033617 | 0.033617 | 0.0 | 3.66 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.0097528 | 0.0097528 | 0.0097528 | 0.0 | 1.06 Other | | 0.1043 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177392 -524.45248 -524.45248 191.68596 -10.574908 64.998969 520.63381 -524.45248 0 177400 -524.4527 -524.4527 96.478386 85.125898 199.96517 4.3440911 -524.4527 0 177500 -524.45296 -524.45296 6.6212841 12.453422 3.5687338 3.8416964 -524.45296 0 177600 -524.45296 -524.45296 -0.071496185 -1.9572851 1.0641765 0.67862004 -524.45296 0 177700 -524.45296 -524.45296 0.025069869 -0.096529968 0.48953591 -0.31779634 -524.45296 0 177800 -524.45296 -524.45296 0.16489606 0.18078319 0.1045839 0.20932111 -524.45296 0 177900 -524.45296 -524.45296 0.036524719 0.03482539 0.026079253 0.048669515 -524.45296 0 178000 -524.45296 -524.45296 4.8731196e-05 -8.5845365e-05 0.00021531245 1.6726502e-05 -524.45296 0 178046 -524.45296 -524.45296 0.0033017114 0.0034770798 0.0041344803 0.002293574 -524.45296 0 Loop time of 1.47436 on 1 procs for 654 steps with 116 atoms 46.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.452475774 -524.452961485 -524.452961485 Force two-norm initial, final = 0.421204 4.69387e-06 Force max component initial, final = 0.413719 3.28603e-06 Final line search alpha, max atom move = 1 3.28603e-06 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2559 | 1.2559 | 1.2559 | 0.0 | 85.18 Neigh | 0.041912 | 0.041912 | 0.041912 | 0.0 | 2.84 Comm | 0.019254 | 0.019254 | 0.019254 | 0.0 | 1.31 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.01 Modify | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 0.05 Other | | 0.1565 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178046 -524.45249 -524.45249 137.21882 77.740496 9.4610094 324.45496 -524.45249 0 178100 -524.45261 -524.45261 -18.099711 -48.010945 -37.923294 31.635106 -524.45261 0 178200 -524.45263 -524.45263 -0.16977342 -0.36546076 0.17503624 -0.31889574 -524.45263 0 178300 -524.45263 -524.45263 0.13792951 0.27010086 0.49705674 -0.35336907 -524.45263 0 178400 -524.45263 -524.45263 -0.10208081 -0.14977773 -0.043437975 -0.11302673 -524.45263 0 178438 -524.45263 -524.45263 -0.033914614 -0.019806902 -0.019063744 -0.062873196 -524.45263 0 Loop time of 0.901426 on 1 procs for 392 steps with 116 atoms 45.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.452485253 -524.452626212 -524.452626212 Force two-norm initial, final = 0.266692 7.31426e-05 Force max component initial, final = 0.257866 4.99684e-05 Final line search alpha, max atom move = 1 4.99684e-05 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75068 | 0.75068 | 0.75068 | 0.0 | 83.28 Neigh | 0.025582 | 0.025582 | 0.025582 | 0.0 | 2.84 Comm | 0.032043 | 0.032043 | 0.032043 | 0.0 | 3.55 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.05 Other | | 0.09263 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178438 -524.46278 -524.46278 45.781098 87.78773 -47.048441 96.604005 -524.46278 0 178500 -524.46284 -524.46284 -0.87342864 -1.9599599 -0.43830389 -0.2220221 -524.46284 0 178600 -524.46284 -524.46284 -0.055029807 -0.019501144 -0.074344895 -0.071243382 -524.46284 0 178700 -524.46284 -524.46284 0.0017135518 0.0017168957 0.00088242553 0.0025413342 -524.46284 0 178726 -524.46284 -524.46284 -0.00021590626 0.00092722988 0.00030139432 -0.001876343 -524.46284 0 Loop time of 0.562527 on 1 procs for 288 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 = -524.462777888 -524.462839524 -524.462839524 Force two-norm initial, final = 0.119306 2.41848e-06 Force max component initial, final = 0.076785 1.49138e-06 Final line search alpha, max atom move = 1 1.49138e-06 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51335 | 0.51335 | 0.51335 | 0.0 | 91.26 Neigh | 0.0046737 | 0.0046737 | 0.0046737 | 0.0 | 0.83 Comm | 0.0076981 | 0.0076981 | 0.0076981 | 0.0 | 1.37 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.05 Other | | 0.03646 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178726 -524.48515 -524.48515 -118.71589 -117.87192 -102.07622 -136.19954 -524.48515 0 178800 -524.48552 -524.48552 -2.9798934 -6.0759671 -0.40727756 -2.4564357 -524.48552 0 178900 -524.48552 -524.48552 0.034737076 0.063373545 1.0292387 -0.98840101 -524.48552 0 179000 -524.48552 -524.48552 0.12948266 -0.20024231 0.41411091 0.17457937 -524.48552 0 179100 -524.48552 -524.48552 0.0020902763 0.0020477631 0.0021747098 0.0020483559 -524.48552 0 179200 -524.48552 -524.48552 -1.625652e-07 2.8030637e-06 -3.0011125e-06 -2.8964677e-07 -524.48552 0 179202 -524.48552 -524.48552 -4.2056198e-07 -7.3319894e-08 -4.2090697e-08 -1.1462753e-06 -524.48552 0 Loop time of 0.978523 on 1 procs for 476 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 = -524.485145779 -524.485520761 -524.485520761 Force two-norm initial, final = 0.191927 2.26841e-09 Force max component initial, final = 0.108259 9.11077e-10 Final line search alpha, max atom move = 1 9.11077e-10 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88144 | 0.88144 | 0.88144 | 0.0 | 90.08 Neigh | 0.04145 | 0.04145 | 0.04145 | 0.0 | 4.24 Comm | 0.013495 | 0.013495 | 0.013495 | 0.0 | 1.38 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.00045156 | 0.00045156 | 0.00045156 | 0.0 | 0.05 Other | | 0.04159 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 179202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179202 -524.52166 -524.52166 -159.9842 -90.572911 -142.12773 -247.25196 -524.52166 0 179300 -524.52237 -524.52237 -2.7456397 1.600005 -3.9814198 -5.8555045 -524.52237 0 179400 -524.52238 -524.52238 0.61461176 0.061725072 1.0340548 0.7480554 -524.52238 0 179500 -524.52238 -524.52238 -0.24657047 0.34936742 -1.2347489 0.14567006 -524.52238 0 179600 -524.52238 -524.52238 0.00064275574 -0.020664747 0.020566185 0.0020268291 -524.52238 0 179671 -524.52238 -524.52238 -0.0022043877 -0.0051398637 0.020796913 -0.022270213 -524.52238 0 Loop time of 0.984267 on 1 procs for 469 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 = -524.521656007 -524.52237891 -524.52237891 Force two-norm initial, final = 0.271427 2.47008e-05 Force max component initial, final = 0.196509 1.7699e-05 Final line search alpha, max atom move = 1 1.7699e-05 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78614 | 0.78614 | 0.78614 | 0.0 | 79.87 Neigh | 0.054027 | 0.054027 | 0.054027 | 0.0 | 5.49 Comm | 0.041967 | 0.041967 | 0.041967 | 0.0 | 4.26 Output | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.01 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.05 Other | | 0.1016 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 47 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179671 -524.57026 -524.57026 -205.02632 -85.002952 -198.84021 -331.2358 -524.57026 0 179700 -524.57125 -524.57125 -9.2919152 -21.017743 1.3081107 -8.1661129 -524.57125 0 179800 -524.57134 -524.57134 2.4013292 2.2510526 3.2931482 1.6597867 -524.57134 0 179900 -524.57134 -524.57134 0.072707109 0.78515282 0.71182323 -1.2788547 -524.57134 0 180000 -524.57134 -524.57134 0.046970747 0.42958812 -0.0772369 -0.21143898 -524.57134 0 180100 -524.57134 -524.57134 0.00022040148 -0.00088846579 -0.0018660931 0.0034157633 -524.57134 0 180118 -524.57134 -524.57134 0.00011802065 0.00028600583 -6.170245e-05 0.00012975858 -524.57134 0 Loop time of 1.06789 on 1 procs for 447 steps with 116 atoms 44.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.570263998 -524.571344951 -524.571344951 Force two-norm initial, final = 0.350728 2.67469e-07 Force max component initial, final = 0.263218 2.27235e-07 Final line search alpha, max atom move = 1 2.27235e-07 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83878 | 0.83878 | 0.83878 | 0.0 | 78.55 Neigh | 0.070646 | 0.070646 | 0.070646 | 0.0 | 6.62 Comm | 0.054512 | 0.054512 | 0.054512 | 0.0 | 5.10 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.01 Modify | 0.00042439 | 0.00042439 | 0.00042439 | 0.0 | 0.04 Other | | 0.1034 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180118 -524.62899 -524.62899 -206.03681 -27.726684 -225.1679 -365.21584 -524.62899 0 180200 -524.63024 -524.63024 6.755674 -16.599103 10.46135 26.404775 -524.63024 0 180300 -524.63025 -524.63025 0.62160188 0.27950698 1.6838364 -0.098537717 -524.63025 0 180400 -524.63025 -524.63025 0.84521402 -0.0024323553 0.47436548 2.0637089 -524.63025 0 180500 -524.63025 -524.63025 -0.061734489 -0.27616092 -0.11060499 0.20156244 -524.63025 0 180600 -524.63025 -524.63025 -0.0058056841 -0.020414401 -0.004949974 0.0079473225 -524.63025 0 180700 -524.63025 -524.63025 0.00074703609 0.00063394514 0.0010241524 0.00058301075 -524.63025 0 180711 -524.63025 -524.63025 6.5162914e-05 0.00078782775 -0.00021634061 -0.00037599839 -524.63025 0 Loop time of 1.19114 on 1 procs for 593 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 = -524.628989595 -524.630254553 -524.630254553 Force two-norm initial, final = 0.37962 7.58408e-07 Force max component initial, final = 0.290163 6.25783e-07 Final line search alpha, max atom move = 1 6.25783e-07 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98745 | 0.98745 | 0.98745 | 0.0 | 82.90 Neigh | 0.032057 | 0.032057 | 0.032057 | 0.0 | 2.69 Comm | 0.060019 | 0.060019 | 0.060019 | 0.0 | 5.04 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.05 Other | | 0.1109 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180711 -524.69098 -524.69098 -114.7861 185.12345 -205.33917 -324.14258 -524.69098 0 180800 -524.69196 -524.69196 27.868873 3.086368 52.820595 27.699656 -524.69196 0 180900 -524.69197 -524.69197 0.2367772 2.2182701 -0.57492706 -0.93301143 -524.69197 0 181000 -524.69197 -524.69197 -0.10788269 1.2867824 -0.47688568 -1.1335448 -524.69197 0 181100 -524.69197 -524.69197 -0.035399609 -0.05493069 -0.058262458 0.0069943229 -524.69197 0 181188 -524.69197 -524.69197 0.006418157 -0.013137719 0.0033249066 0.029067284 -524.69197 0 Loop time of 1.01079 on 1 procs for 477 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 = -524.690980312 -524.691968462 -524.691968462 Force two-norm initial, final = 0.369049 2.90225e-05 Force max component initial, final = 0.257475 2.30893e-05 Final line search alpha, max atom move = 1 2.30893e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86211 | 0.86211 | 0.86211 | 0.0 | 85.29 Neigh | 0.039362 | 0.039362 | 0.039362 | 0.0 | 3.89 Comm | 0.023869 | 0.023869 | 0.023869 | 0.0 | 2.36 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.05 Other | | 0.0849 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181188 -524.74581 -524.74581 -35.520795 348.49329 -167.57593 -287.47974 -524.74581 0 181200 -524.74632 -524.74632 -11.203338 -82.334992 -1.9780921 50.703071 -524.74632 0 181300 -524.74643 -524.74643 5.9983809 6.6434393 -3.9343952 15.286099 -524.74643 0 181400 -524.74644 -524.74644 0.0051736146 0.025820475 0.084512046 -0.094811677 -524.74644 0 181500 -524.74644 -524.74644 0.00017794791 0.0017583476 0.014398047 -0.015622551 -524.74644 0 181538 -524.74644 -524.74644 5.6856917e-05 0.00030002342 0.00046203415 -0.00059148681 -524.74644 0 Loop time of 1.01327 on 1 procs for 350 steps with 116 atoms 39.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.745805559 -524.746435862 -524.746435862 Force two-norm initial, final = 0.399096 2.4677e-06 Force max component initial, final = 0.276778 5.03832e-07 Final line search alpha, max atom move = 1 5.03832e-07 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83774 | 0.83774 | 0.83774 | 0.0 | 82.68 Neigh | 0.061733 | 0.061733 | 0.061733 | 0.0 | 6.09 Comm | 0.027777 | 0.027777 | 0.027777 | 0.0 | 2.74 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.04 Other | | 0.08559 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181538 -524.78434 -524.78434 -28.994681 389.0187 -120.08081 -355.92193 -524.78434 0 181600 -524.78478 -524.78478 -2.3309621 -0.32332989 -2.2259747 -4.4435818 -524.78478 0 181700 -524.7848 -524.7848 -1.7818361 0.44612743 -2.5791195 -3.2125162 -524.7848 0 181800 -524.7848 -524.7848 0.018114218 0.063131341 -0.012007442 0.0032187528 -524.7848 0 181848 -524.7848 -524.7848 0.0022878401 -0.03036469 -0.029042277 0.066270487 -524.7848 0 Loop time of 0.712336 on 1 procs for 310 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 = -524.784344299 -524.784801077 -524.784801077 Force two-norm initial, final = 0.435966 6.2643e-05 Force max component initial, final = 0.30894 5.26345e-05 Final line search alpha, max atom move = 1 5.26345e-05 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58255 | 0.58255 | 0.58255 | 0.0 | 81.78 Neigh | 0.03396 | 0.03396 | 0.03396 | 0.0 | 4.77 Comm | 0.039912 | 0.039912 | 0.039912 | 0.0 | 5.60 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.01 Modify | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.05 Other | | 0.0555 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181848 -524.80079 -524.80079 -10.103007 375.10103 -64.233884 -341.17616 -524.80079 0 181900 -524.80102 -524.80102 2.1930043 -5.0136454 0.61174851 10.98091 -524.80102 0 182000 -524.80103 -524.80103 0.0056685022 -1.1664918 1.6716822 -0.48818495 -524.80103 0 182100 -524.80103 -524.80103 -0.96762493 0.46221565 -1.2956304 -2.06946 -524.80103 0 182200 -524.80103 -524.80103 0.039384081 0.054702944 0.025548009 0.037901288 -524.80103 0 182223 -524.80103 -524.80103 -0.0013576758 0.028447666 0.029300222 -0.061820915 -524.80103 0 Loop time of 1.13097 on 1 procs for 375 steps with 116 atoms 37.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.800788783 -524.801027742 -524.801027742 Force two-norm initial, final = 0.407126 5.92486e-05 Force max component initial, final = 0.297865 4.90975e-05 Final line search alpha, max atom move = 1 4.90975e-05 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98009 | 0.98009 | 0.98009 | 0.0 | 86.66 Neigh | 0.0374 | 0.0374 | 0.0374 | 0.0 | 3.31 Comm | 0.022234 | 0.022234 | 0.022234 | 0.0 | 1.97 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.04 Other | | 0.09074 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182223 -524.79065 -524.79065 70.540018 336.6024 -16.221238 -108.76111 -524.79065 0 182300 -524.79076 -524.79076 -0.4118402 -3.2440871 1.4225005 0.58606592 -524.79076 0 182400 -524.79076 -524.79076 -0.3675099 0.41534107 -0.89136979 -0.62650096 -524.79076 0 182500 -524.79076 -524.79076 -0.13889251 0.08265629 -0.30815638 -0.19117743 -524.79076 0 182600 -524.79076 -524.79076 -0.010132231 -0.01846519 -0.014127895 0.0021963918 -524.79076 0 182611 -524.79076 -524.79076 0.026329224 -0.012762082 -0.0022682903 0.094018045 -524.79076 0 Loop time of 0.944231 on 1 procs for 388 steps with 116 atoms 44.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.79064779 -524.790759872 -524.790759872 Force two-norm initial, final = 0.286999 7.61029e-05 Force max component initial, final = 0.267279 7.46624e-05 Final line search alpha, max atom move = 1 7.46624e-05 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80588 | 0.80588 | 0.80588 | 0.0 | 85.35 Neigh | 0.026386 | 0.026386 | 0.026386 | 0.0 | 2.79 Comm | 0.014334 | 0.014334 | 0.014334 | 0.0 | 1.52 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.01 Modify | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.05 Other | | 0.09709 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 15 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182611 -524.75068 -524.75068 128.45379 204.05533 -21.980968 203.28703 -524.75068 0 182700 -524.7513 -524.7513 -0.44666977 -1.8424598 1.2443999 -0.74194943 -524.7513 0 182800 -524.7513 -524.7513 -0.10949757 -1.2198519 0.81643389 0.074925295 -524.7513 0 182900 -524.7513 -524.7513 0.31712753 -0.21238011 0.851353 0.31240971 -524.7513 0 182957 -524.7513 -524.7513 0.0074490068 -0.020402538 0.026252514 0.016497044 -524.7513 0 Loop time of 0.801831 on 1 procs for 346 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 = -524.750675356 -524.751298374 -524.751298374 Force two-norm initial, final = 0.262365 6.46818e-05 Force max component initial, final = 0.162037 2.08496e-05 Final line search alpha, max atom move = 1 2.08496e-05 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71129 | 0.71129 | 0.71129 | 0.0 | 88.71 Neigh | 0.018881 | 0.018881 | 0.018881 | 0.0 | 2.35 Comm | 0.028406 | 0.028406 | 0.028406 | 0.0 | 3.54 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.05 Other | | 0.04283 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182957 -524.68055 -524.68055 152.21752 22.041685 -53.535767 488.14663 -524.68055 0 183000 -524.68217 -524.68217 17.382837 1.3159193 -3.5714127 54.404005 -524.68217 0 183100 -524.68225 -524.68225 -0.81203073 0.20879373 -3.6535469 1.008661 -524.68225 0 183200 -524.68225 -524.68225 -0.42963601 0.88581563 -1.1191628 -1.0555609 -524.68225 0 183300 -524.68225 -524.68225 0.4167541 0.82412875 -0.65110711 1.0772406 -524.68225 0 183400 -524.68225 -524.68225 0.35999281 0.33279809 0.67209659 0.07508375 -524.68225 0 183500 -524.68225 -524.68225 -0.29942505 -0.36065384 -0.079268389 -0.45835291 -524.68225 0 183600 -524.68225 -524.68225 -0.05751426 -0.065456683 -0.063550459 -0.043535638 -524.68225 0 183629 -524.68225 -524.68225 0.0017728438 -0.0056620575 0.043741184 -0.032760595 -524.68225 0 Loop time of 1.86014 on 1 procs for 672 steps with 116 atoms 41.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.680549423 -524.682251564 -524.682251564 Force two-norm initial, final = 0.435538 5.92193e-05 Force max component initial, final = 0.387678 3.47451e-05 Final line search alpha, max atom move = 1 3.47451e-05 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6166 | 1.6166 | 1.6166 | 0.0 | 86.91 Neigh | 0.074899 | 0.074899 | 0.074899 | 0.0 | 4.03 Comm | 0.062244 | 0.062244 | 0.062244 | 0.0 | 3.35 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00081325 | 0.00081325 | 0.00081325 | 0.0 | 0.04 Other | | 0.1055 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 183629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183629 -524.58517 -524.58517 225.00419 -46.43507 -20.948008 742.39566 -524.58517 0 183700 -524.58833 -524.58833 15.761079 8.5287342 18.398373 20.356132 -524.58833 0 183800 -524.58839 -524.58839 -1.4207091 -1.0384947 -1.6958321 -1.5278004 -524.58839 0 183900 -524.58839 -524.58839 -0.4844385 -1.5557555 1.4302298 -1.3277899 -524.58839 0 184000 -524.58839 -524.58839 0.28677138 0.11533334 1.0890391 -0.34405834 -524.58839 0 184100 -524.58839 -524.58839 0.0025771688 0.0011065019 0.0055394938 0.0010855106 -524.58839 0 184104 -524.58839 -524.58839 0.009057122 0.0043475503 0.011607239 0.011216577 -524.58839 0 Loop time of 1.11928 on 1 procs for 475 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.58517292 -524.588394711 -524.588394711 Force two-norm initial, final = 0.644562 1.69661e-05 Force max component initial, final = 0.589707 9.22234e-06 Final line search alpha, max atom move = 1 9.22234e-06 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90054 | 0.90054 | 0.90054 | 0.0 | 80.46 Neigh | 0.062234 | 0.062234 | 0.062234 | 0.0 | 5.56 Comm | 0.026838 | 0.026838 | 0.026838 | 0.0 | 2.40 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.05 Other | | 0.129 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 184104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184104 -524.47397 -524.47397 292.03396 -53.420263 9.650669 919.87148 -524.47397 0 184200 -524.47851 -524.47851 -7.5799321 -3.5367785 -23.173608 3.97059 -524.47851 0 184300 -524.47852 -524.47852 -4.3424658 -1.4717838 -4.9272683 -6.6283452 -524.47852 0 184400 -524.47852 -524.47852 3.5727406 5.9306867 2.4097513 2.3777839 -524.47852 0 184500 -524.47852 -524.47852 -0.012553742 -0.071369062 0.14602944 -0.11232161 -524.47852 0 184600 -524.47852 -524.47852 -0.055990729 -0.083976532 -0.044315173 -0.039680483 -524.47852 0 184675 -524.47852 -524.47852 -0.074984314 -0.025328689 -0.15831561 -0.041308647 -524.47852 0 Loop time of 1.5693 on 1 procs for 571 steps with 116 atoms 42.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.473971845 -524.478517619 -524.478517619 Force two-norm initial, final = 0.792931 0.000134833 Force max component initial, final = 0.73088 0.000125827 Final line search alpha, max atom move = 1 0.000125827 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2689 | 1.2689 | 1.2689 | 0.0 | 80.86 Neigh | 0.085386 | 0.085386 | 0.085386 | 0.0 | 5.44 Comm | 0.050775 | 0.050775 | 0.050775 | 0.0 | 3.24 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.04 Other | | 0.1635 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 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 : 184675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184675 -524.35674 -524.35674 369.2154 1.6684132 69.020452 1036.9573 -524.35674 0 184700 -524.36155 -524.36155 0.14411551 -5.6173017 -13.474069 19.523717 -524.36155 0 184800 -524.36207 -524.36207 0.051543244 -1.2862836 4.6380485 -3.1971352 -524.36207 0 184900 -524.36207 -524.36207 -2.1013564 -3.1605422 -2.528046 -0.61548109 -524.36207 0 185000 -524.36207 -524.36207 -0.45393853 0.83598438 -2.0947667 -0.10303323 -524.36207 0 185100 -524.36207 -524.36207 -0.016012362 -0.16861362 0.15655763 -0.035981091 -524.36207 0 185141 -524.36207 -524.36207 -0.0022320759 -0.0032484988 -0.0082078881 0.0047601592 -524.36207 0 Loop time of 0.948991 on 1 procs for 466 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 = -524.356736769 -524.362071931 -524.362071931 Force two-norm initial, final = 0.890424 9.97977e-06 Force max component initial, final = 0.82417 6.52594e-06 Final line search alpha, max atom move = 1 6.52594e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76491 | 0.76491 | 0.76491 | 0.0 | 80.60 Neigh | 0.092078 | 0.092078 | 0.092078 | 0.0 | 9.70 Comm | 0.03269 | 0.03269 | 0.03269 | 0.0 | 3.44 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.05 Other | | 0.05874 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185141 -524.24129 -524.24129 312.66857 -90.296106 36.999217 991.30259 -524.24129 0 185200 -524.24632 -524.24632 -8.4122557 -28.965212 9.6557589 -5.9273137 -524.24632 0 185300 -524.24644 -524.24644 3.983807 0.55216975 3.5195675 7.8796837 -524.24644 0 185400 -524.24644 -524.24644 -0.69108277 1.5277831 -2.0449274 -1.556104 -524.24644 0 185500 -524.24644 -524.24644 -0.054859091 -0.12104991 0.01682167 -0.060349031 -524.24644 0 185600 -524.24644 -524.24644 -0.0041925092 -0.0035351687 0.017428829 -0.026471188 -524.24644 0 185604 -524.24644 -524.24644 -0.0322985 0.0068679993 -0.052068252 -0.051695247 -524.24644 0 Loop time of 1.18712 on 1 procs for 463 steps with 116 atoms 45.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.241287828 -524.246442498 -524.246442498 Force two-norm initial, final = 0.857177 5.87855e-05 Force max component initial, final = 0.788191 4.14133e-05 Final line search alpha, max atom move = 1 4.14133e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93442 | 0.93442 | 0.93442 | 0.0 | 78.71 Neigh | 0.091013 | 0.091013 | 0.091013 | 0.0 | 7.67 Comm | 0.037213 | 0.037213 | 0.037213 | 0.0 | 3.13 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.04 Other | | 0.1239 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 185604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185604 -524.1294 -524.1294 229.34374 -244.92228 8.7769788 924.17652 -524.1294 0 185700 -524.13374 -524.13374 -41.094755 -86.77927 16.161421 -52.666416 -524.13374 0 185800 -524.13376 -524.13376 -0.54360081 0.26342623 -1.933348 0.039119394 -524.13376 0 185900 -524.13376 -524.13376 -0.90841611 -1.9843922 -0.26093039 -0.47992576 -524.13376 0 186000 -524.13376 -524.13376 -0.0072715413 -0.0043924126 -0.008922254 -0.0084999574 -524.13376 0 186100 -524.13376 -524.13376 -4.6394116e-05 -0.00015356771 5.2338529e-05 -3.7953171e-05 -524.13376 0 186200 -524.13376 -524.13376 -3.4247428e-08 -2.2346772e-07 -4.2320399e-07 5.4392943e-07 -524.13376 0 186219 -524.13376 -524.13376 -6.3843094e-07 -5.8099337e-07 -6.1976173e-07 -7.1453771e-07 -524.13376 0 Loop time of 1.54209 on 1 procs for 615 steps with 116 atoms 45.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.129396791 -524.133762324 -524.133762324 Force two-norm initial, final = 0.817592 8.84583e-10 Force max component initial, final = 0.735079 5.68279e-10 Final line search alpha, max atom move = 1 5.68279e-10 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2923 | 1.2923 | 1.2923 | 0.0 | 83.80 Neigh | 0.072472 | 0.072472 | 0.072472 | 0.0 | 4.70 Comm | 0.029272 | 0.029272 | 0.029272 | 0.0 | 1.90 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.033742 | 0.033742 | 0.033742 | 0.0 | 2.19 Other | | 0.1142 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 80 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186219 -524.02322 -524.02322 232.03493 -201.58597 21.188733 876.50202 -524.02322 0 186300 -524.02708 -524.02708 -16.246317 -24.715685 17.635044 -41.658309 -524.02708 0 186400 -524.02713 -524.02713 0.36159774 4.3240068 -0.76430745 -2.4749062 -524.02713 0 186500 -524.02713 -524.02713 0.9491807 1.8771634 0.37235576 0.59802294 -524.02713 0 186600 -524.02713 -524.02713 -0.002039792 -0.016471997 -0.0054291849 0.015781806 -524.02713 0 186700 -524.02713 -524.02713 0.007418953 0.00010253432 0.0088288423 0.013325482 -524.02713 0 186703 -524.02713 -524.02713 0.0087374035 0.0014159432 0.014661731 0.010134536 -524.02713 0 Loop time of 1.24605 on 1 procs for 484 steps with 116 atoms 45.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.023224141 -524.027130004 -524.027130004 Force two-norm initial, final = 0.768225 1.66336e-05 Force max component initial, final = 0.697366 1.16685e-05 Final line search alpha, max atom move = 1 1.16685e-05 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0287 | 1.0287 | 1.0287 | 0.0 | 82.56 Neigh | 0.063129 | 0.063129 | 0.063129 | 0.0 | 5.07 Comm | 0.036167 | 0.036167 | 0.036167 | 0.0 | 2.90 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.01 Modify | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 0.05 Other | | 0.1173 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186703 -523.92838 -523.92838 262.76784 -69.341707 39.128059 818.51717 -523.92838 0 186800 -523.93175 -523.93175 1.56549 13.621823 4.4518283 -13.377181 -523.93175 0 186900 -523.93177 -523.93177 1.8935291 2.5872646 -1.8961205 4.9894433 -523.93177 0 187000 -523.93177 -523.93177 -0.23565219 0.32354796 -0.86702888 -0.16347565 -523.93177 0 187100 -523.93177 -523.93177 -0.028328257 0.03609503 0.062597297 -0.1836771 -523.93177 0 187200 -523.93177 -523.93177 0.050491571 0.13687854 0.0283635 -0.013767327 -523.93177 0 187300 -523.93177 -523.93177 0.10976869 0.0095871451 0.11933684 0.20038207 -523.93177 0 187312 -523.93177 -523.93177 0.0049308748 -0.0064140919 -0.0068209149 0.028027631 -523.93177 0 Loop time of 1.52271 on 1 procs for 609 steps with 116 atoms 44.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.92838033 -523.931773574 -523.931773574 Force two-norm initial, final = 0.701827 3.54797e-05 Force max component initial, final = 0.651433 2.23058e-05 Final line search alpha, max atom move = 1 2.23058e-05 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2926 | 1.2926 | 1.2926 | 0.0 | 84.89 Neigh | 0.062287 | 0.062287 | 0.062287 | 0.0 | 4.09 Comm | 0.047126 | 0.047126 | 0.047126 | 0.0 | 3.09 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00067234 | 0.00067234 | 0.00067234 | 0.0 | 0.04 Other | | 0.1199 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187312 -523.85014 -523.85014 293.13583 110.03219 28.918781 740.45652 -523.85014 0 187400 -523.85291 -523.85291 4.2594278 -5.7527991 1.9436669 16.587416 -523.85291 0 187500 -523.85294 -523.85294 1.6302013 1.5125905 -0.14724826 3.5252618 -523.85294 0 187600 -523.85294 -523.85294 0.094470635 -0.8533261 0.38872044 0.74801757 -523.85294 0 187700 -523.85294 -523.85294 -0.11483223 -0.11756027 -0.0085850406 -0.21835138 -523.85294 0 187795 -523.85294 -523.85294 6.8725181e-06 8.3963504e-05 9.5060469e-05 -0.00015840642 -523.85294 0 Loop time of 1.2368 on 1 procs for 483 steps with 116 atoms 45.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.850142044 -523.852943324 -523.852943324 Force two-norm initial, final = 0.636012 1.65471e-07 Force max component initial, final = 0.589506 1.26117e-07 Final line search alpha, max atom move = 1 1.26117e-07 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97766 | 0.97766 | 0.97766 | 0.0 | 79.05 Neigh | 0.07238 | 0.07238 | 0.07238 | 0.0 | 5.85 Comm | 0.064828 | 0.064828 | 0.064828 | 0.0 | 5.24 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.04 Other | | 0.1213 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 95 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187795 -523.79343 -523.79343 290.29837 256.81296 -12.692363 626.7745 -523.79343 0 187800 -523.79456 -523.79456 -265.99456 -142.82563 -321.99089 -333.16716 -523.79456 0 187900 -523.79545 -523.79545 -11.98366 -17.207403 -5.5782955 -13.165282 -523.79545 0 188000 -523.79546 -523.79546 -0.070900998 3.8378629 -1.7935732 -2.2569927 -523.79546 0 188100 -523.79546 -523.79546 -0.13134823 -0.50397805 -0.14141742 0.25135078 -523.79546 0 188175 -523.79546 -523.79546 -0.0036662517 0.024526617 -0.034545832 -0.00097953986 -523.79546 0 Loop time of 0.952499 on 1 procs for 380 steps with 116 atoms 44.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.793432654 -523.795460731 -523.795460731 Force two-norm initial, final = 0.568104 4.19625e-05 Force max component initial, final = 0.499182 2.75245e-05 Final line search alpha, max atom move = 1 2.75245e-05 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7418 | 0.7418 | 0.7418 | 0.0 | 77.88 Neigh | 0.082834 | 0.082834 | 0.082834 | 0.0 | 8.70 Comm | 0.012753 | 0.012753 | 0.012753 | 0.0 | 1.34 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.01 Modify | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.04 Other | | 0.1146 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 188175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188175 -523.75913 -523.75913 169.1687 125.76031 -44.135483 425.88129 -523.75913 0 188200 -523.75986 -523.75986 -20.391305 -17.100987 -4.8530632 -39.219864 -523.75986 0 188300 -523.76004 -523.76004 -10.846523 3.8242838 -7.2709689 -29.092883 -523.76004 0 188400 -523.76004 -523.76004 -0.25434606 1.3288126 -0.44701176 -1.644839 -523.76004 0 188500 -523.76004 -523.76004 -0.0049571038 -0.014434794 -0.013150913 0.012714395 -523.76004 0 188600 -523.76004 -523.76004 0.0013450036 0.0015809616 0.0010803399 0.0013737092 -523.76004 0 188700 -523.76004 -523.76004 1.2436699e-06 3.0005469e-06 1.5881606e-05 -1.5151143e-05 -523.76004 0 188796 -523.76004 -523.76004 -6.3501327e-09 1.4466624e-09 -1.2366306e-08 -8.1307542e-09 -523.76004 0 Loop time of 1.5033 on 1 procs for 621 steps with 116 atoms 44.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.759134068 -523.760042484 -523.760042484 Force two-norm initial, final = 0.372941 3.71891e-11 Force max component initial, final = 0.339307 9.85514e-12 Final line search alpha, max atom move = 1 9.85514e-12 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2943 | 1.2943 | 1.2943 | 0.0 | 86.10 Neigh | 0.049455 | 0.049455 | 0.049455 | 0.0 | 3.29 Comm | 0.026557 | 0.026557 | 0.026557 | 0.0 | 1.77 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.04 Other | | 0.1322 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 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 : 188796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188796 -523.74214 -523.74214 46.261687 -44.009068 -45.201352 227.99548 -523.74214 0 188800 -523.74224 -523.74224 -190.92748 -201.41792 -196.67272 -174.69182 -523.74224 0 188900 -523.74236 -523.74236 6.1345861 8.1067935 16.672994 -6.3760296 -523.74236 0 189000 -523.74237 -523.74237 0.50329207 1.2013025 0.86292582 -0.55435207 -523.74237 0 189100 -523.74237 -523.74237 0.5215954 0.72993969 -0.21728049 1.052127 -523.74237 0 189200 -523.74237 -523.74237 -0.031847195 -0.038463976 -0.045852975 -0.011224635 -523.74237 0 189218 -523.74237 -523.74237 -0.0143272 -0.031484043 -0.030893928 0.019396372 -523.74237 0 Loop time of 0.95186 on 1 procs for 422 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.742141168 -523.742365466 -523.742365466 Force two-norm initial, final = 0.194984 5.6394e-05 Force max component initial, final = 0.181691 2.50929e-05 Final line search alpha, max atom move = 1 2.50929e-05 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79831 | 0.79831 | 0.79831 | 0.0 | 83.87 Neigh | 0.037883 | 0.037883 | 0.037883 | 0.0 | 3.98 Comm | 0.01314 | 0.01314 | 0.01314 | 0.0 | 1.38 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.05 Other | | 0.102 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 189218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189218 -523.74131 -523.74131 38.120367 28.426973 -22.404481 108.33861 -523.74131 0 189300 -523.74134 -523.74134 -5.7931979 -6.7844118 0.48596469 -11.081146 -523.74134 0 189400 -523.74134 -523.74134 0.43007272 2.1289525 -0.075584509 -0.7631498 -523.74134 0 189500 -523.74134 -523.74134 0.18278985 -0.066251103 0.77021819 -0.15559754 -523.74134 0 189583 -523.74134 -523.74134 0.0079981618 0.018396849 0.018124499 -0.012526863 -523.74134 0 Loop time of 0.776837 on 1 procs for 365 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 = -523.741310383 -523.741337558 -523.741337558 Force two-norm initial, final = 0.0916411 5.3904e-05 Force max component initial, final = 0.086345 1.46628e-05 Final line search alpha, max atom move = 1 1.46628e-05 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67361 | 0.67361 | 0.67361 | 0.0 | 86.71 Neigh | 0.025144 | 0.025144 | 0.025144 | 0.0 | 3.24 Comm | 0.010681 | 0.010681 | 0.010681 | 0.0 | 1.37 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.01 Modify | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.05 Other | | 0.06696 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 189583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189583 -523.7569 -523.7569 26.14811 103.09936 -1.2874607 -23.367567 -523.7569 0 189600 -523.75695 -523.75695 22.124629 29.105994 12.03399 25.233905 -523.75695 0 189700 -523.75695 -523.75695 0.17005418 0.20478149 0.59062956 -0.2852485 -523.75695 0 189778 -523.75695 -523.75695 0.0021659354 0.011287494 -0.0015959022 -0.0031937851 -523.75695 0 Loop time of 0.403186 on 1 procs for 195 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 = -523.756901571 -523.756950767 -523.756950767 Force two-norm initial, final = 0.0909666 1.04089e-05 Force max component initial, final = 0.0821735 8.99603e-06 Final line search alpha, max atom move = 1 8.99603e-06 Iterations, force evaluations = 195 390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31167 | 0.31167 | 0.31167 | 0.0 | 77.30 Neigh | 0.026777 | 0.026777 | 0.026777 | 0.0 | 6.64 Comm | 0.02705 | 0.02705 | 0.02705 | 0.0 | 6.71 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.01 Modify | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.05 Other | | 0.03744 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 189778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189778 -523.78929 -523.78929 -92.056106 -18.239045 -10.715863 -247.21341 -523.78929 0 189800 -523.78972 -523.78972 -9.5157399 -37.072479 -26.933844 35.459103 -523.78972 0 189900 -523.78983 -523.78983 -6.0887269 5.7748414 -39.428831 15.387809 -523.78983 0 190000 -523.78983 -523.78983 0.055709199 0.88859545 2.1507744 -2.8722422 -523.78983 0 190100 -523.78983 -523.78983 -0.95371135 -0.09485933 -0.80186529 -1.9644094 -523.78983 0 190200 -523.78983 -523.78983 0.0016540903 -0.017962144 -0.018138224 0.041062639 -523.78983 0 190271 -523.78983 -523.78983 0.005124612 0.0052926759 0.0053666317 0.0047145285 -523.78983 0 Loop time of 1.35981 on 1 procs for 493 steps with 116 atoms 42.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.789286066 -523.78983419 -523.78983419 Force two-norm initial, final = 0.218099 7.3767e-06 Force max component initial, final = 0.197033 4.27653e-06 Final line search alpha, max atom move = 1 4.27653e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1703 | 1.1703 | 1.1703 | 0.0 | 86.06 Neigh | 0.072808 | 0.072808 | 0.072808 | 0.0 | 5.35 Comm | 0.046736 | 0.046736 | 0.046736 | 0.0 | 3.44 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.04 Other | | 0.06929 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 190271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190271 -523.84251 -523.84251 -271.62081 -228.26667 -53.962465 -532.63331 -523.84251 0 190300 -523.84413 -523.84413 -104.5758 -124.64631 -52.375819 -136.70527 -523.84413 0 190400 -523.84436 -523.84436 6.639194 -1.0452239 21.785485 -0.82267914 -523.84436 0 190500 -523.84436 -523.84436 1.1521024 -2.5063582 2.4010542 3.5616113 -523.84436 0 190600 -523.84436 -523.84436 0.53805827 -1.2531784 0.51989195 2.3474613 -523.84436 0 190700 -523.84436 -523.84436 -0.078697083 -0.040735744 -0.041745259 -0.15361025 -523.84436 0 190739 -523.84436 -523.84436 0.00045288856 -0.00061052862 -0.00028032438 0.0022495187 -523.84436 0 Loop time of 1.28008 on 1 procs for 468 steps with 116 atoms 43.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.842512039 -523.844362876 -523.844362876 Force two-norm initial, final = 0.491122 3.57734e-06 Force max component initial, final = 0.424442 1.79247e-06 Final line search alpha, max atom move = 1 1.79247e-06 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0184 | 1.0184 | 1.0184 | 0.0 | 79.56 Neigh | 0.10453 | 0.10453 | 0.10453 | 0.0 | 8.17 Comm | 0.017364 | 0.017364 | 0.017364 | 0.0 | 1.36 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.04 Other | | 0.1391 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 190739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190739 -523.91818 -523.91818 -313.59532 -134.40134 -90.368567 -716.01606 -523.91818 0 190800 -523.92087 -523.92087 22.891727 49.545887 65.715831 -46.586538 -523.92087 0 190900 -523.92107 -523.92107 1.6792137 13.666692 -2.5449329 -6.0841181 -523.92107 0 191000 -523.92107 -523.92107 0.063977022 0.09323497 -0.82836648 0.92706258 -523.92107 0 191100 -523.92108 -523.92108 0.016839205 0.082354581 0.13004762 -0.16188458 -523.92108 0 191200 -523.92108 -523.92108 0.14443846 0.091026992 0.15030855 0.19197983 -523.92108 0 191292 -523.92108 -523.92108 0.0055773946 -0.010891859 0.036591254 -0.0089672113 -523.92108 0 Loop time of 1.47409 on 1 procs for 553 steps with 116 atoms 43.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.918182395 -523.921075152 -523.921075152 Force two-norm initial, final = 0.620455 4.52987e-05 Force max component initial, final = 0.570364 2.91361e-05 Final line search alpha, max atom move = 1 2.91361e-05 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.255 | 1.255 | 1.255 | 0.0 | 85.14 Neigh | 0.052188 | 0.052188 | 0.052188 | 0.0 | 3.54 Comm | 0.032288 | 0.032288 | 0.032288 | 0.0 | 2.19 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.04 Other | | 0.1339 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 106 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 : 191292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191292 -524.01209 -524.01209 -297.46511 42.771252 -88.130289 -847.0363 -524.01209 0 191300 -524.01454 -524.01454 -248.63438 435.36408 -412.99314 -768.27409 -524.01454 0 191400 -524.01565 -524.01565 -51.924485 -94.869045 -53.413097 -7.4913137 -524.01565 0 191500 -524.01572 -524.01572 0.59221161 -0.78887957 0.89808654 1.6674279 -524.01572 0 191600 -524.01572 -524.01572 0.4405139 0.029023286 1.0537885 0.23872991 -524.01572 0 191700 -524.01572 -524.01572 0.026912215 0.11678315 0.0078911189 -0.043937624 -524.01572 0 191800 -524.01572 -524.01572 0.011283118 0.063946523 0.030677509 -0.060774679 -524.01572 0 191821 -524.01572 -524.01572 -0.0082235589 -0.013536611 -0.0037775282 -0.007356538 -524.01572 0 Loop time of 1.25822 on 1 procs for 529 steps with 116 atoms 47.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.012085456 -524.015721733 -524.015721733 Force two-norm initial, final = 0.720001 1.96434e-05 Force max component initial, final = 0.674458 1.07739e-05 Final line search alpha, max atom move = 1 1.07739e-05 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.124 | 1.124 | 1.124 | 0.0 | 89.33 Neigh | 0.050127 | 0.050127 | 0.050127 | 0.0 | 3.98 Comm | 0.018207 | 0.018207 | 0.018207 | 0.0 | 1.45 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.04 Other | | 0.0652 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 104 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 : 191821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191821 -524.11883 -524.11883 -288.18707 172.13732 -66.540512 -970.15803 -524.11883 0 191900 -524.12304 -524.12304 -100.44643 -269.52099 -14.274369 -17.543936 -524.12304 0 192000 -524.12316 -524.12316 -1.2199841 -1.0272779 -1.2303748 -1.4022996 -524.12316 0 192100 -524.12316 -524.12316 -1.1495979 -2.3787763 0.98658415 -2.0566014 -524.12316 0 192200 -524.12316 -524.12316 0.045529302 0.12448487 -0.01384682 0.025949852 -524.12316 0 192300 -524.12316 -524.12316 -0.1574879 -0.11930381 -0.20329918 -0.14986071 -524.12316 0 192400 -524.12316 -524.12316 0.0013284412 0.010863003 -0.014171911 0.0072942318 -524.12316 0 192473 -524.12316 -524.12316 -0.0097991056 -0.016270691 -0.00047330103 -0.012653325 -524.12316 0 Loop time of 1.64857 on 1 procs for 652 steps with 116 atoms 44.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.118834657 -524.123158189 -524.123158189 Force two-norm initial, final = 0.830249 1.84039e-05 Force max component initial, final = 0.772197 1.29445e-05 Final line search alpha, max atom move = 1 1.29445e-05 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3281 | 1.3281 | 1.3281 | 0.0 | 80.56 Neigh | 0.076528 | 0.076528 | 0.076528 | 0.0 | 4.64 Comm | 0.067889 | 0.067889 | 0.067889 | 0.0 | 4.12 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.04 Other | | 0.1752 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 192473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192473 -524.23308 -524.23308 -301.7986 226.10323 -45.12951 -1086.3695 -524.23308 0 192500 -524.23753 -524.23753 -22.113917 79.611192 -139.99949 -5.9534523 -524.23753 0 192600 -524.23805 -524.23805 -10.794323 -40.599498 -1.1120691 9.3285989 -524.23805 0 192700 -524.23806 -524.23806 0.27834947 -0.92930835 2.4507311 -0.6863743 -524.23806 0 192800 -524.23806 -524.23806 -0.40298537 -0.13806181 -0.27105623 -0.79983808 -524.23806 0 192900 -524.23806 -524.23806 -0.25861697 -0.31131541 -0.21950263 -0.24503286 -524.23806 0 192953 -524.23806 -524.23806 0.0022128778 0.0055350106 0.028835196 -0.027731573 -524.23806 0 Loop time of 1.26048 on 1 procs for 480 steps with 116 atoms 41.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.233081719 -524.238056128 -524.238056128 Force two-norm initial, final = 0.930312 3.33554e-05 Force max component initial, final = 0.864386 2.29362e-05 Final line search alpha, max atom move = 1 2.29362e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0696 | 1.0696 | 1.0696 | 0.0 | 84.85 Neigh | 0.080454 | 0.080454 | 0.080454 | 0.0 | 6.38 Comm | 0.029217 | 0.029217 | 0.029217 | 0.0 | 2.32 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.01 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.04 Other | | 0.08057 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 81 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 : 192953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192953 -524.35095 -524.35095 -428.78378 56.499821 -77.850212 -1265.001 -524.35095 0 193000 -524.35683 -524.35683 -35.544576 26.216986 -22.328972 -110.52174 -524.35683 0 193100 -524.35729 -524.35729 -4.4772316 -4.8126472 -7.0460631 -1.5729846 -524.35729 0 193200 -524.3573 -524.3573 -2.2069165 -5.1128791 -0.75594092 -0.75192954 -524.3573 0 193300 -524.3573 -524.3573 0.084974747 0.076683495 0.14272692 0.035513822 -524.3573 0 193327 -524.3573 -524.3573 -0.01567175 -0.01732022 -0.017110565 -0.012584464 -524.3573 0 Loop time of 1.13595 on 1 procs for 374 steps with 116 atoms 41.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.35095043 -524.357304139 -524.357304139 Force two-norm initial, final = 1.05972 2.31945e-05 Force max component initial, final = 1.00617 1.37687e-05 Final line search alpha, max atom move = 1 1.37687e-05 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88181 | 0.88181 | 0.88181 | 0.0 | 77.63 Neigh | 0.11173 | 0.11173 | 0.11173 | 0.0 | 9.84 Comm | 0.042562 | 0.042562 | 0.042562 | 0.0 | 3.75 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.01 Modify | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 0.04 Other | | 0.09938 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 100 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 193327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193327 -524.47431 -524.47431 -592.26454 -110.45283 -70.696215 -1595.6446 -524.47431 0 193400 -524.48299 -524.48299 -245.55192 -328.80795 -147.79724 -260.05057 -524.48299 0 193500 -524.4833 -524.4833 5.950556 5.3476362 6.0243035 6.4797283 -524.4833 0 193600 -524.48331 -524.48331 -2.2124544 0.01966505 -2.7483124 -3.9087159 -524.48331 0 193700 -524.48331 -524.48331 0.16001688 0.18931905 0.20069511 0.090036475 -524.48331 0 193770 -524.48331 -524.48331 0.0053551677 0.00035192498 0.0034611065 0.012252472 -524.48331 0 Loop time of 1.18593 on 1 procs for 443 steps with 116 atoms 42.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.474309622 -524.483307568 -524.483307568 Force two-norm initial, final = 1.32163 1.03352e-05 Force max component initial, final = 1.26859 9.74208e-06 Final line search alpha, max atom move = 1 9.74208e-06 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92234 | 0.92234 | 0.92234 | 0.0 | 77.77 Neigh | 0.13893 | 0.13893 | 0.13893 | 0.0 | 11.71 Comm | 0.052008 | 0.052008 | 0.052008 | 0.0 | 4.39 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.04 Other | | 0.07214 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 114 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 193770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193770 -524.60361 -524.60361 -607.74826 -108.41502 -29.104762 -1685.725 -524.60361 0 193800 -524.61098 -524.61098 -57.266075 -107.38574 -83.843326 19.430838 -524.61098 0 193900 -524.61235 -524.61235 -3.5784277 -4.8767571 1.5997204 -7.4582465 -524.61235 0 194000 -524.61238 -524.61238 -1.623151 1.7983171 -2.6845852 -3.983185 -524.61238 0 194100 -524.61238 -524.61238 1.6311362 0.010323207 0.52465888 4.3584266 -524.61238 0 194200 -524.61238 -524.61238 0.018354213 -0.10440638 -0.052563752 0.21203277 -524.61238 0 194248 -524.61238 -524.61238 -0.014321775 -0.014737798 -0.015392445 -0.012835083 -524.61238 0 Loop time of 1.25289 on 1 procs for 478 steps with 116 atoms 42.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.603606309 -524.612382522 -524.612382522 Force two-norm initial, final = 1.38756 1.99485e-05 Force max component initial, final = 1.33942 1.22232e-05 Final line search alpha, max atom move = 1 1.22232e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99382 | 0.99382 | 0.99382 | 0.0 | 79.32 Neigh | 0.1449 | 0.1449 | 0.1449 | 0.0 | 11.57 Comm | 0.033169 | 0.033169 | 0.033169 | 0.0 | 2.65 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.04 Other | | 0.08039 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 98 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194248 -524.72534 -524.72534 -498.66081 -64.962181 18.403526 -1449.4238 -524.72534 0 194300 -524.73116 -524.73116 -20.037491 -4.6739284 -30.062455 -25.37609 -524.73116 0 194400 -524.73147 -524.73147 -0.46525514 0.36240548 2.3192806 -4.0774515 -524.73147 0 194500 -524.73147 -524.73147 -0.50521331 -0.70710444 -0.89441385 0.085878356 -524.73147 0 194600 -524.73147 -524.73147 -0.0073525792 0.044449804 -0.02329058 -0.043216962 -524.73147 0 194633 -524.73147 -524.73147 0.0038990101 0.0073293875 0.00064875253 0.0037188904 -524.73147 0 Loop time of 0.903578 on 1 procs for 385 steps with 116 atoms 45.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.725340525 -524.731471817 -524.731471817 Force two-norm initial, final = 1.19292 1.6148e-05 Force max component initial, final = 1.15103 5.81741e-06 Final line search alpha, max atom move = 1 5.81741e-06 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78631 | 0.78631 | 0.78631 | 0.0 | 87.02 Neigh | 0.032731 | 0.032731 | 0.032731 | 0.0 | 3.62 Comm | 0.012119 | 0.012119 | 0.012119 | 0.0 | 1.34 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.01 Modify | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.05 Other | | 0.07192 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194633 -524.82315 -524.82315 -384.27571 -104.08919 60.035043 -1108.773 -524.82315 0 194700 -524.8265 -524.8265 22.252644 82.790308 -35.221696 19.189322 -524.8265 0 194800 -524.82665 -524.82665 -3.5404611 -6.7590889 -34.097813 30.235518 -524.82665 0 194900 -524.82666 -524.82666 -1.1386118 -0.14726173 -1.3583793 -1.9101943 -524.82666 0 195000 -524.82666 -524.82666 -0.42744206 -0.76051465 -0.098707685 -0.42310385 -524.82666 0 195100 -524.82666 -524.82666 -0.26179685 -0.1756042 -0.14913252 -0.46065383 -524.82666 0 195193 -524.82666 -524.82666 0.019625127 0.018068367 0.01044168 0.030365334 -524.82666 0 Loop time of 1.38664 on 1 procs for 560 steps with 116 atoms 41.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.823150779 -524.826659905 -524.826659905 Force two-norm initial, final = 0.918374 4.14948e-05 Force max component initial, final = 0.880148 2.41068e-05 Final line search alpha, max atom move = 1 2.41068e-05 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0171 | 1.0171 | 1.0171 | 0.0 | 73.35 Neigh | 0.15097 | 0.15097 | 0.15097 | 0.0 | 10.89 Comm | 0.05211 | 0.05211 | 0.05211 | 0.0 | 3.76 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.04 Other | | 0.1658 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 120 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 : 195193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195193 -524.88773 -524.88773 -348.26161 -299.32967 32.576184 -778.03135 -524.88773 0 195200 -524.88882 -524.88882 -46.093775 -58.373827 -57.391261 -22.516238 -524.88882 0 195300 -524.88945 -524.88945 7.2907948 6.1882265 8.8905552 6.7936027 -524.88945 0 195400 -524.88945 -524.88945 0.34029016 0.31849526 0.49511926 0.20725597 -524.88945 0 195496 -524.88945 -524.88945 0.0088438685 0.04764337 -0.017587966 -0.003523799 -524.88945 0 Loop time of 0.661219 on 1 procs for 303 steps with 116 atoms 46.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.887731611 -524.889454291 -524.889454291 Force two-norm initial, final = 0.685146 5.45103e-05 Force max component initial, final = 0.617428 3.78012e-05 Final line search alpha, max atom move = 1 3.78012e-05 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53205 | 0.53205 | 0.53205 | 0.0 | 80.46 Neigh | 0.03749 | 0.03749 | 0.03749 | 0.0 | 5.67 Comm | 0.01786 | 0.01786 | 0.01786 | 0.0 | 2.70 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.01 Modify | 0.00029039 | 0.00029039 | 0.00029039 | 0.0 | 0.04 Other | | 0.07347 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195496 -524.9165 -524.9165 -281.93709 -461.82172 42.815506 -426.80504 -524.9165 0 195500 -524.91668 -524.91668 -389.70487 -45.755653 -519.03526 -604.32369 -524.91668 0 195600 -524.91702 -524.91702 0.88056058 0.089868307 1.6271548 0.92465868 -524.91702 0 195700 -524.91702 -524.91702 0.11664493 -0.56074317 -0.75235449 1.6630325 -524.91702 0 195800 -524.91702 -524.91702 -0.0011288802 0.037237588 -0.013550497 -0.027073732 -524.91702 0 195860 -524.91702 -524.91702 -0.0024293242 -0.0018762632 0.003407105 -0.0088188146 -524.91702 0 Loop time of 0.760416 on 1 procs for 364 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 = -524.916501964 -524.917024589 -524.917024589 Force two-norm initial, final = 0.50933 1.06322e-05 Force max component initial, final = 0.366405 6.99636e-06 Final line search alpha, max atom move = 1 6.99636e-06 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64311 | 0.64311 | 0.64311 | 0.0 | 84.57 Neigh | 0.024947 | 0.024947 | 0.024947 | 0.0 | 3.28 Comm | 0.034544 | 0.034544 | 0.034544 | 0.0 | 4.54 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.01 Modify | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.05 Other | | 0.05739 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19551 ave 19551 max 19551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19551 Ave neighs/atom = 168.543 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195860 -524.90932 -524.90932 -154.23013 -523.43114 118.55619 -57.81543 -524.90932 0 195900 -524.90937 -524.90937 -0.73209742 -2.323539 1.940425 -1.8131783 -524.90937 0 196000 -524.90937 -524.90937 -0.13720068 0.14693112 -1.0435563 0.48502313 -524.90937 0 196100 -524.90937 -524.90937 0.1342016 -0.0087626263 0.47347222 -0.062104797 -524.90937 0 196200 -524.90937 -524.90937 0.032559477 0.047249996 -0.12439861 0.17482704 -524.90937 0 196300 -524.90937 -524.90937 -6.4496495e-05 0.00013480615 0.0001263171 -0.00045461273 -524.90937 0 196319 -524.90937 -524.90937 0.00029471895 0.00016797538 0.00020065739 0.00051552409 -524.90937 0 Loop time of 1.08811 on 1 procs for 459 steps with 116 atoms 40.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.909316632 -524.909367907 -524.909367907 Force two-norm initial, final = 0.42827 4.60597e-07 Force max component initial, final = 0.415213 4.08903e-07 Final line search alpha, max atom move = 1 4.08903e-07 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99156 | 0.99156 | 0.99156 | 0.0 | 91.13 Neigh | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.07 Comm | 0.028081 | 0.028081 | 0.028081 | 0.0 | 2.58 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00047636 | 0.00047636 | 0.00047636 | 0.0 | 0.04 Other | | 0.06713 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 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 : 196319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196319 -524.86991 -524.86991 -12.790021 -519.69204 200.51824 280.80373 -524.86991 0 196400 -524.87022 -524.87022 1.9561989 6.2907195 -7.4071656 6.9850429 -524.87022 0 196500 -524.87022 -524.87022 0.23332425 0.12679407 0.036764719 0.53641396 -524.87022 0 196600 -524.87022 -524.87022 0.036595613 0.13938192 0.051498259 -0.081093347 -524.87022 0 196700 -524.87022 -524.87022 0.014042677 0.022763175 0.0051515026 0.014213353 -524.87022 0 196706 -524.87022 -524.87022 0.018724807 0.015295396 0.016442135 0.02443689 -524.87022 0 Loop time of 1.1741 on 1 procs for 387 steps with 116 atoms 37.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.869905745 -524.870224652 -524.870224652 Force two-norm initial, final = 0.500483 3.54433e-05 Force max component initial, final = 0.412212 1.93809e-05 Final line search alpha, max atom move = 1 1.93809e-05 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0025 | 1.0025 | 1.0025 | 0.0 | 85.39 Neigh | 0.031441 | 0.031441 | 0.031441 | 0.0 | 2.68 Comm | 0.030448 | 0.030448 | 0.030448 | 0.0 | 2.59 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.04 Other | | 0.1092 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 196706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196706 -524.80512 -524.80512 343.85283 111.75133 184.9844 734.82276 -524.80512 0 196800 -524.80667 -524.80667 34.576746 56.635727 49.359967 -2.2654564 -524.80667 0 196900 -524.80668 -524.80668 0.065164866 -0.30023795 -0.27996038 0.77569293 -524.80668 0 197000 -524.80668 -524.80668 -0.04148739 -0.056060824 -0.098746362 0.030345016 -524.80668 0 197025 -524.80668 -524.80668 -0.0060130567 -0.010747989 -0.0032067962 -0.0040843847 -524.80668 0 Loop time of 0.683149 on 1 procs for 319 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.8051162 -524.806678316 -524.806678316 Force two-norm initial, final = 0.632844 1.32584e-05 Force max component initial, final = 0.582855 8.52739e-06 Final line search alpha, max atom move = 1 8.52739e-06 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55603 | 0.55603 | 0.55603 | 0.0 | 81.39 Neigh | 0.042962 | 0.042962 | 0.042962 | 0.0 | 6.29 Comm | 0.02823 | 0.02823 | 0.02823 | 0.0 | 4.13 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.01 Modify | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.05 Other | | 0.05553 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 43 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 197025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197025 -524.73269 -524.73269 142.65771 -420.88845 195.27134 653.59024 -524.73269 0 197100 -524.73405 -524.73405 -17.375067 -0.7610934 -20.157122 -31.206985 -524.73405 0 197200 -524.73407 -524.73407 3.1939724 6.4470629 1.601917 1.5329372 -524.73407 0 197300 -524.73407 -524.73407 1.5414809 -0.38977231 1.3364917 3.6777233 -524.73407 0 197400 -524.73407 -524.73407 -8.9803367 -5.6702106 -9.278893 -11.991906 -524.73407 0 197500 -524.73407 -524.73407 0.20517081 0.20493083 0.23577338 0.17480822 -524.73407 0 197600 -524.73407 -524.73407 0.0012886399 0.0010190896 0.0015047159 0.0013421141 -524.73407 0 197700 -524.73407 -524.73407 5.3121141e-06 -3.3632688e-05 4.2118367e-06 4.5357194e-05 -524.73407 0 197712 -524.73407 -524.73407 7.7255703e-07 -3.0773856e-06 3.531669e-06 1.8633878e-06 -524.73407 0 Loop time of 1.7969 on 1 procs for 687 steps with 116 atoms 40.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.732687435 -524.734072082 -524.734072082 Force two-norm initial, final = 0.657156 7.3825e-09 Force max component initial, final = 0.51854 2.80201e-09 Final line search alpha, max atom move = 1 2.80201e-09 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4961 | 1.4961 | 1.4961 | 0.0 | 83.26 Neigh | 0.082666 | 0.082666 | 0.082666 | 0.0 | 4.60 Comm | 0.029686 | 0.029686 | 0.029686 | 0.0 | 1.65 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 0.04 Other | | 0.1876 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 197712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197712 -524.64964 -524.64964 281.85845 -244.16901 240.07831 849.66604 -524.64964 0 197800 -524.65189 -524.65189 4.6461723 6.3996348 -15.684809 23.223691 -524.65189 0 197900 -524.65191 -524.65191 -0.41829584 -0.59681283 0.10611541 -0.76419011 -524.65191 0 198000 -524.65191 -524.65191 0.1160734 0.04514582 0.088379414 0.21469495 -524.65191 0 198100 -524.65191 -524.65191 -0.018355442 -0.028237584 -0.0089910433 -0.017837699 -524.65191 0 198107 -524.65191 -524.65191 0.00054745495 0.0014816844 -0.00034657427 0.0005072547 -524.65191 0 Loop time of 1.10263 on 1 procs for 395 steps with 116 atoms 39.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.649643693 -524.651906545 -524.651906545 Force two-norm initial, final = 0.756563 2.50105e-06 Force max component initial, final = 0.674184 1.1761e-06 Final line search alpha, max atom move = 1 1.1761e-06 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8278 | 0.8278 | 0.8278 | 0.0 | 75.08 Neigh | 0.10781 | 0.10781 | 0.10781 | 0.0 | 9.78 Comm | 0.079016 | 0.079016 | 0.079016 | 0.0 | 7.17 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00039458 | 0.00039458 | 0.00039458 | 0.0 | 0.04 Other | | 0.08754 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198107 -524.56875 -524.56875 399.91564 -28.605141 258.12192 970.23013 -524.56875 0 198200 -524.57166 -524.57166 -0.021351263 -0.82683303 -1.7117799 2.4745591 -524.57166 0 198300 -524.57167 -524.57167 1.0680125 1.1251109 1.6653447 0.41358201 -524.57167 0 198400 -524.57167 -524.57167 -0.11812351 -0.1165263 -0.19503489 -0.042809344 -524.57167 0 198500 -524.57167 -524.57167 -0.44465515 -0.43089058 -0.17454632 -0.72852855 -524.57167 0 198562 -524.57167 -524.57167 0.0057285215 -0.0071439869 0.0084880187 0.015841533 -524.57167 0 Loop time of 1.00349 on 1 procs for 455 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 = -524.568754998 -524.571668272 -524.571668272 Force two-norm initial, final = 0.830041 2.18025e-05 Force max component initial, final = 0.770023 1.25725e-05 Final line search alpha, max atom move = 1 1.25725e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81169 | 0.81169 | 0.81169 | 0.0 | 80.89 Neigh | 0.077187 | 0.077187 | 0.077187 | 0.0 | 7.69 Comm | 0.02662 | 0.02662 | 0.02662 | 0.0 | 2.65 Output | 0.020635 | 0.020635 | 0.020635 | 0.0 | 2.06 Modify | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.05 Other | | 0.06687 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198562 -524.49896 -524.49896 413.66162 37.950839 223.02301 980.01102 -524.49896 0 198600 -524.50169 -524.50169 32.433094 8.6652895 55.249443 33.384548 -524.50169 0 198700 -524.50185 -524.50185 -1.1386358 0.17275296 -0.67621466 -2.9124456 -524.50185 0 198800 -524.50185 -524.50185 -0.5409412 -0.33253059 0.80511534 -2.0954084 -524.50185 0 198900 -524.50185 -524.50185 0.03923713 0.098310647 -0.040854203 0.060254947 -524.50185 0 199000 -524.50185 -524.50185 -0.038255293 0.0054520764 -0.059481821 -0.060736133 -524.50185 0 199100 -524.50185 -524.50185 2.4851224e-06 -0.00066878028 0.00098185017 -0.00030561452 -524.50185 0 199169 -524.50185 -524.50185 -5.1714225e-06 2.6272266e-05 -1.200034e-05 -2.9786193e-05 -524.50185 0 Loop time of 1.61305 on 1 procs for 607 steps with 116 atoms 41.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.498959936 -524.501847171 -524.501847171 Force two-norm initial, final = 0.82826 3.30542e-08 Force max component initial, final = 0.778038 2.36473e-08 Final line search alpha, max atom move = 1 2.36473e-08 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3648 | 1.3648 | 1.3648 | 0.0 | 84.61 Neigh | 0.022959 | 0.022959 | 0.022959 | 0.0 | 1.42 Comm | 0.044253 | 0.044253 | 0.044253 | 0.0 | 2.74 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 0.04 Other | | 0.1802 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 199169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199169 -524.4433 -524.4433 392.03875 72.732015 170.56601 932.81821 -524.4433 0 199200 -524.44556 -524.44556 46.493137 140.4858 -68.598873 67.592483 -524.44556 0 199300 -524.4458 -524.4458 4.9370571 5.1612593 6.4989115 3.1510004 -524.4458 0 199400 -524.4458 -524.4458 0.21775317 -0.10086405 0.025594604 0.72852895 -524.4458 0 199500 -524.4458 -524.4458 0.038502645 0.043150878 0.030115471 0.042241586 -524.4458 0 199588 -524.4458 -524.4458 -1.5338816e-06 -0.00083291611 -1.8672633e-05 0.0008469871 -524.4458 0 Loop time of 1.06823 on 1 procs for 419 steps with 116 atoms 40.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.443301085 -524.445797421 -524.445797421 Force two-norm initial, final = 0.779328 1.4338e-06 Force max component initial, final = 0.740829 6.72657e-07 Final line search alpha, max atom move = 1 6.72657e-07 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95327 | 0.95327 | 0.95327 | 0.0 | 89.24 Neigh | 0.045949 | 0.045949 | 0.045949 | 0.0 | 4.30 Comm | 0.012964 | 0.012964 | 0.012964 | 0.0 | 1.21 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.04 Other | | 0.05555 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 199588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199588 -524.40537 -524.40537 405.15993 208.7886 141.44948 865.24169 -524.40537 0 199600 -524.40677 -524.40677 72.58238 -299.99562 33.321519 484.42124 -524.40677 0 199700 -524.40739 -524.40739 -1.0691797 5.2749257 -6.0950279 -2.3874367 -524.40739 0 199800 -524.4074 -524.4074 2.3335696 1.3861431 6.1346982 -0.52013266 -524.4074 0 199900 -524.4074 -524.4074 0.19542151 0.69945831 -0.7958227 0.68262892 -524.4074 0 200000 -524.4074 -524.4074 -0.059258833 -0.062408372 -0.056546973 -0.058821155 -524.4074 0 200045 -524.4074 -524.4074 -0.02055596 -0.08063293 -0.0048091808 0.023774231 -524.4074 0 Loop time of 1.05787 on 1 procs for 457 steps with 116 atoms 43.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.405371007 -524.407401282 -524.407401282 Force two-norm initial, final = 0.733929 6.90556e-05 Force max component initial, final = 0.6874 6.4078e-05 Final line search alpha, max atom move = 1 6.4078e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84888 | 0.84888 | 0.84888 | 0.0 | 80.24 Neigh | 0.067246 | 0.067246 | 0.067246 | 0.0 | 6.36 Comm | 0.02609 | 0.02609 | 0.02609 | 0.0 | 2.47 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.01 Modify | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.04 Other | | 0.1151 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 200045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200045 -524.3845 -524.3845 260.9894 29.298769 98.378824 655.29061 -524.3845 0 200100 -524.38537 -524.38537 -48.912352 -40.183209 -23.051493 -83.502354 -524.38537 0 200200 -524.38545 -524.38545 0.44340256 1.7544141 0.060788525 -0.48499498 -524.38545 0 200300 -524.38545 -524.38545 0.17833722 0.11593793 0.48923366 -0.07015995 -524.38545 0 200400 -524.38545 -524.38545 0.038605051 0.043533428 -0.036666992 0.10894872 -524.38545 0 200500 -524.38545 -524.38545 -0.04330002 -0.017210719 -0.040947916 -0.071741425 -524.38545 0 200600 -524.38545 -524.38545 -0.0025997033 -0.0058614659 -0.0045706582 0.0026330143 -524.38545 0 200679 -524.38545 -524.38545 0.00047935222 -0.00040033199 0.00072019644 0.0011181922 -524.38545 0 Loop time of 1.40269 on 1 procs for 634 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 = -524.38450422 -524.385445363 -524.385445363 Force two-norm initial, final = 0.536807 4.21798e-06 Force max component initial, final = 0.520782 1.15218e-06 Final line search alpha, max atom move = 1 1.15218e-06 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1791 | 1.1791 | 1.1791 | 0.0 | 84.06 Neigh | 0.0608 | 0.0608 | 0.0608 | 0.0 | 4.33 Comm | 0.040382 | 0.040382 | 0.040382 | 0.0 | 2.88 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 0.04 Other | | 0.1217 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200679 -524.37532 -524.37532 148.73716 -12.057289 42.701129 415.56765 -524.37532 0 200700 -524.37556 -524.37556 -13.094305 -17.695687 -12.778434 -8.8087941 -524.37556 0 200800 -524.37564 -524.37564 -1.0503923 -1.3579045 -2.9696142 1.1763417 -524.37564 0 200900 -524.37564 -524.37564 -2.5382319 -0.14388194 -1.593484 -5.8773299 -524.37564 0 201000 -524.37564 -524.37564 -0.6525669 0.0048244777 -0.78780062 -1.1747245 -524.37564 0 201100 -524.37564 -524.37564 -0.067567528 -0.12316698 0.047490311 -0.12702592 -524.37564 0 201200 -524.37564 -524.37564 -0.024133357 -0.061267689 0.017541687 -0.028674069 -524.37564 0 201300 -524.37564 -524.37564 -0.00011019161 -0.0004771505 0.00015449962 -7.9239618e-06 -524.37564 0 201370 -524.37564 -524.37564 -5.317863e-05 -0.00010967729 3.6098668e-05 -8.595727e-05 -524.37564 0 Loop time of 1.76606 on 1 procs for 691 steps with 116 atoms 41.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.375315113 -524.37564112 -524.37564112 Force two-norm initial, final = 0.335862 1.17884e-07 Force max component initial, final = 0.330336 8.71962e-08 Final line search alpha, max atom move = 1 8.71962e-08 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.54 | 1.54 | 1.54 | 0.0 | 87.20 Neigh | 0.015821 | 0.015821 | 0.015821 | 0.0 | 0.90 Comm | 0.028895 | 0.028895 | 0.028895 | 0.0 | 1.64 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.04 Other | | 0.1804 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201370 -524.37688 -524.37688 87.94662 69.514154 -3.2457009 197.57141 -524.37688 0 201400 -524.37692 -524.37692 -5.3984916 -3.1079399 -7.867088 -5.2204468 -524.37692 0 201500 -524.37693 -524.37693 -0.13121065 -0.02977062 -0.22946921 -0.13439214 -524.37693 0 201600 -524.37693 -524.37693 -0.21498269 -0.41678635 0.055148609 -0.28331033 -524.37693 0 201670 -524.37693 -524.37693 -0.0060882319 -0.0099152691 -0.0032641146 -0.0050853119 -524.37693 0 Loop time of 0.822601 on 1 procs for 300 steps with 116 atoms 44.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.376878756 -524.376933179 -524.376933179 Force two-norm initial, final = 0.167513 1.42532e-05 Force max component initial, final = 0.157072 7.88319e-06 Final line search alpha, max atom move = 1 7.88319e-06 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71575 | 0.71575 | 0.71575 | 0.0 | 87.01 Neigh | 0.032823 | 0.032823 | 0.032823 | 0.0 | 3.99 Comm | 0.010261 | 0.010261 | 0.010261 | 0.0 | 1.25 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01 Modify | 0.0003624 | 0.0003624 | 0.0003624 | 0.0 | 0.04 Other | | 0.06334 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201670 -524.38873 -524.38873 14.96296 73.283588 -42.709257 14.314549 -524.38873 0 201700 -524.3888 -524.3888 -0.39676591 -0.97548443 2.136841 -2.3516543 -524.3888 0 201800 -524.3888 -524.3888 0.073209607 0.10480651 0.1156611 -0.00083879177 -524.3888 0 201900 -524.3888 -524.3888 0.0068136939 0.0028455088 0.0031641593 0.014431414 -524.3888 0 202000 -524.3888 -524.3888 -0.0015885619 -0.0031174578 -0.0036331632 0.0019849352 -524.3888 0 202072 -524.3888 -524.3888 2.5143734e-05 2.7412609e-05 2.6213067e-05 2.1805525e-05 -524.3888 0 Loop time of 0.926783 on 1 procs for 402 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 = -524.388725055 -524.388801206 -524.388801206 Force two-norm initial, final = 0.0847591 1.59305e-07 Force max component initial, final = 0.0582657 4.42255e-08 Final line search alpha, max atom move = 1 4.42255e-08 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80943 | 0.80943 | 0.80943 | 0.0 | 87.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012587 | 0.012587 | 0.012587 | 0.0 | 1.36 Output | 7.844e-05 | 7.844e-05 | 7.844e-05 | 0.0 | 0.01 Modify | 0.00047636 | 0.00047636 | 0.00047636 | 0.0 | 0.05 Other | | 0.1042 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 202072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202072 -524.41348 -524.41348 -126.73529 -129.37614 -80.03405 -170.79568 -524.41348 0 202100 -524.41391 -524.41391 6.8996766 2.0309773 8.8685553 9.7994974 -524.41391 0 202200 -524.41394 -524.41394 -0.030130901 -0.081255907 -0.66285864 0.65372184 -524.41394 0 202300 -524.41394 -524.41394 0.10320193 0.38345433 -0.012866695 -0.060981834 -524.41394 0 202371 -524.41394 -524.41394 -0.010990776 -0.0010449461 -0.052097309 0.020169927 -524.41394 0 Loop time of 0.522039 on 1 procs for 299 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 = -524.413482913 -524.413936303 -524.413936303 Force two-norm initial, final = 0.209288 5.24731e-05 Force max component initial, final = 0.135793 4.14148e-05 Final line search alpha, max atom move = 1 4.14148e-05 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45062 | 0.45062 | 0.45062 | 0.0 | 86.32 Neigh | 0.020501 | 0.020501 | 0.020501 | 0.0 | 3.93 Comm | 0.0095406 | 0.0095406 | 0.0095406 | 0.0 | 1.83 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.01 Modify | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.06 Other | | 0.04101 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 202371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202371 -524.45349 -524.45349 -142.65633 -69.618791 -97.496756 -260.85345 -524.45349 0 202400 -524.45425 -524.45425 18.150808 -47.165454 65.849181 35.768697 -524.45425 0 202500 -524.45431 -524.45431 -1.465964 -1.811392 -1.4539095 -1.1325904 -524.45431 0 202600 -524.45431 -524.45431 -1.5403358 -0.42896911 -3.6303178 -0.56172053 -524.45431 0 202700 -524.45431 -524.45431 0.074596253 0.31773447 -0.4504789 0.35653319 -524.45431 0 202800 -524.45431 -524.45431 0.42084731 0.56378662 0.060614011 0.63814131 -524.45431 0 202878 -524.45431 -524.45431 0.005383428 -0.019156682 0.0090559333 0.026251032 -524.45431 0 Loop time of 0.853017 on 1 procs for 507 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.453485295 -524.454313048 -524.454313048 Force two-norm initial, final = 0.265029 3.26223e-05 Force max component initial, final = 0.207365 2.08673e-05 Final line search alpha, max atom move = 1 2.08673e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69453 | 0.69453 | 0.69453 | 0.0 | 81.42 Neigh | 0.041873 | 0.041873 | 0.041873 | 0.0 | 4.91 Comm | 0.019877 | 0.019877 | 0.019877 | 0.0 | 2.33 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.0027795 | 0.0027795 | 0.0027795 | 0.0 | 0.33 Other | | 0.09386 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 56 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 202878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202878 -524.50587 -524.50587 -150.34642 13.614817 -134.91148 -329.74259 -524.50587 0 202900 -524.5069 -524.5069 -1.358922 -7.4587637 16.570741 -13.188744 -524.5069 0 203000 -524.50699 -524.50699 7.7314559 10.855102 7.0449038 5.2943614 -524.50699 0 203100 -524.507 -524.507 -0.78749197 -0.76091297 -0.63146873 -0.9700942 -524.507 0 203200 -524.507 -524.507 -0.56097671 -0.95600585 -0.30221337 -0.42471092 -524.507 0 203300 -524.507 -524.507 0.010815226 0.0073378891 0.013023808 0.012083981 -524.507 0 203312 -524.507 -524.507 0.0016365687 0.0013597729 0.0014237733 0.0021261599 -524.507 0 Loop time of 0.767242 on 1 procs for 434 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 = -524.505872254 -524.506995981 -524.506995981 Force two-norm initial, final = 0.323237 3.11528e-06 Force max component initial, final = 0.262081 1.68986e-06 Final line search alpha, max atom move = 1 1.68986e-06 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64238 | 0.64238 | 0.64238 | 0.0 | 83.73 Neigh | 0.06199 | 0.06199 | 0.06199 | 0.0 | 8.08 Comm | 0.01566 | 0.01566 | 0.01566 | 0.0 | 2.04 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.01 Modify | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.06 Other | | 0.04664 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 203312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203312 -524.56852 -524.56852 -205.82324 -16.691549 -186.64541 -414.13277 -524.56852 0 203400 -524.56995 -524.56995 3.1543808 4.5089533 7.9626523 -3.0084632 -524.56995 0 203500 -524.56995 -524.56995 1.2724986 2.1724227 1.3951009 0.2499722 -524.56995 0 203600 -524.56995 -524.56995 0.62869331 -0.22297981 -0.48266509 2.5917248 -524.56995 0 203700 -524.56995 -524.56995 0.052799503 -0.022907775 -0.1630877 0.34439398 -524.56995 0 203800 -524.56995 -524.56995 -0.00028487908 -0.0010194154 -0.00052502037 0.00068979856 -524.56995 0 203891 -524.56995 -524.56995 3.0468958e-07 5.7321215e-06 2.2096306e-06 -7.0276834e-06 -524.56995 0 Loop time of 0.888141 on 1 procs for 579 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.568522935 -524.569953386 -524.569953386 Force two-norm initial, final = 0.40091 7.45294e-09 Force max component initial, final = 0.329095 5.58453e-09 Final line search alpha, max atom move = 1 5.58453e-09 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73707 | 0.73707 | 0.73707 | 0.0 | 82.99 Neigh | 0.045329 | 0.045329 | 0.045329 | 0.0 | 5.10 Comm | 0.026019 | 0.026019 | 0.026019 | 0.0 | 2.93 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.07 Other | | 0.07898 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 203891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203891 -524.63653 -524.63653 -135.30706 155.3633 -164.77594 -396.50854 -524.63653 0 203900 -524.63748 -524.63748 86.970883 242.93338 -175.83644 193.81571 -524.63748 0 204000 -524.63779 -524.63779 -1.5379146 -2.0426238 -1.1743999 -1.3967201 -524.63779 0 204100 -524.6378 -524.6378 -0.39069152 -0.58415322 -0.30545687 -0.28246446 -524.6378 0 204200 -524.6378 -524.6378 0.46035325 0.57120464 0.31951431 0.49034079 -524.6378 0 204300 -524.6378 -524.6378 0.0049395694 -0.0085161915 0.017128244 0.0062066553 -524.6378 0 204400 -524.6378 -524.6378 0.0015677628 0.00073606036 0.0013203757 0.0026468522 -524.6378 0 204500 -524.6378 -524.6378 2.8109685e-05 1.8028693e-05 3.3811494e-05 3.2488867e-05 -524.6378 0 204514 -524.6378 -524.6378 2.8038933e-06 4.5561238e-06 1.6737188e-05 -1.2881632e-05 -524.6378 0 Loop time of 0.990934 on 1 procs for 623 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.636533493 -524.637798376 -524.637798376 Force two-norm initial, final = 0.397527 1.72565e-08 Force max component initial, final = 0.315023 1.32962e-08 Final line search alpha, max atom move = 1 1.32962e-08 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7792 | 0.7792 | 0.7792 | 0.0 | 78.63 Neigh | 0.076083 | 0.076083 | 0.076083 | 0.0 | 7.68 Comm | 0.050892 | 0.050892 | 0.050892 | 0.0 | 5.14 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.010073 | 0.010073 | 0.010073 | 0.0 | 1.02 Other | | 0.07456 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 204514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204514 -524.70023 -524.70023 -50.602763 329.76354 -117.15902 -364.41281 -524.70023 0 204600 -524.70112 -524.70112 -3.0879849 -4.7013584 -1.5619089 -3.0006873 -524.70112 0 204700 -524.70113 -524.70113 -2.1397906 -0.12985025 -2.022173 -4.2673487 -524.70113 0 204800 -524.70113 -524.70113 -0.058204511 -0.030389868 -0.079965274 -0.06425839 -524.70113 0 204900 -524.70113 -524.70113 -0.0016371731 -0.0008864566 -0.0026737635 -0.0013512993 -524.70113 0 204941 -524.70113 -524.70113 5.1877353e-05 3.3444231e-05 5.0491245e-05 7.1696583e-05 -524.70113 0 Loop time of 0.764845 on 1 procs for 427 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 = -524.700232706 -524.70112944 -524.70112944 Force two-norm initial, final = 0.422628 7.48161e-08 Force max component initial, final = 0.289473 5.69571e-08 Final line search alpha, max atom move = 1 5.69571e-08 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61012 | 0.61012 | 0.61012 | 0.0 | 79.77 Neigh | 0.047647 | 0.047647 | 0.047647 | 0.0 | 6.23 Comm | 0.041335 | 0.041335 | 0.041335 | 0.0 | 5.40 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.06 Other | | 0.06524 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 204941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204941 -524.75045 -524.75045 -49.283022 379.20684 -71.779333 -455.27657 -524.75045 0 205000 -524.75117 -524.75117 -19.166849 -2.3414786 -18.052984 -37.106084 -524.75117 0 205100 -524.7512 -524.7512 1.8958169 2.4699738 4.4807486 -1.2632715 -524.7512 0 205200 -524.7512 -524.7512 0.54153322 0.71769385 0.4167042 0.49020162 -524.7512 0 205300 -524.7512 -524.7512 1.7051365 1.5310957 2.3584654 1.2258482 -524.7512 0 205400 -524.7512 -524.7512 -0.0074192603 0.0043804446 -0.018737444 -0.0079007812 -524.7512 0 205500 -524.7512 -524.7512 -1.6324062e-07 -1.5943552e-05 2.016965e-05 -4.7158196e-06 -524.7512 0 205504 -524.7512 -524.7512 -6.1404257e-06 3.2895945e-05 -6.303495e-06 -4.5013727e-05 -524.7512 0 Loop time of 1.02392 on 1 procs for 563 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 = -524.750447543 -524.751203878 -524.751203878 Force two-norm initial, final = 0.484298 5.43751e-08 Force max component initial, final = 0.361613 3.57576e-08 Final line search alpha, max atom move = 1 3.57576e-08 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85068 | 0.85068 | 0.85068 | 0.0 | 83.08 Neigh | 0.027582 | 0.027582 | 0.027582 | 0.0 | 2.69 Comm | 0.033237 | 0.033237 | 0.033237 | 0.0 | 3.25 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.05 Other | | 0.1118 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 60 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 205504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205504 -524.78111 -524.78111 -46.815188 361.26943 -34.4917 -467.2233 -524.78111 0 205600 -524.78161 -524.78161 -7.9445744 -15.765797 -16.126708 8.0587809 -524.78161 0 205700 -524.78162 -524.78162 0.79557255 -0.75246164 3.4372079 -0.2980286 -524.78162 0 205800 -524.78162 -524.78162 -0.20489061 -0.42080182 -0.10077918 -0.093090833 -524.78162 0 205900 -524.78162 -524.78162 0.0063824764 0.058551962 -0.022783223 -0.01662131 -524.78162 0 206000 -524.78162 -524.78162 3.679264e-06 1.1472662e-05 -2.1027922e-06 1.6679227e-06 -524.78162 0 206022 -524.78162 -524.78162 2.357132e-05 3.6769785e-05 3.8863769e-05 -4.9195936e-06 -524.78162 0 Loop time of 1.11905 on 1 procs for 518 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 = -524.781111022 -524.78161634 -524.78161634 Force two-norm initial, final = 0.473364 7.11338e-08 Force max component initial, final = 0.371063 3.08634e-08 Final line search alpha, max atom move = 1 3.08634e-08 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97476 | 0.97476 | 0.97476 | 0.0 | 87.11 Neigh | 0.019365 | 0.019365 | 0.019365 | 0.0 | 1.73 Comm | 0.02787 | 0.02787 | 0.02787 | 0.0 | 2.49 Output | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.01 Modify | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.05 Other | | 0.09642 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206022 -524.78631 -524.78631 1.9876341 291.94446 -32.328943 -253.65262 -524.78631 0 206100 -524.78642 -524.78642 -2.0412057 -3.1076128 -14.741416 11.725412 -524.78642 0 206200 -524.78643 -524.78643 1.1217637 -2.2041679 0.19082212 5.378637 -524.78643 0 206300 -524.78643 -524.78643 0.7860327 -0.15023513 1.5862981 0.92203513 -524.78643 0 206400 -524.78643 -524.78643 -0.052615016 0.019384966 -0.13338723 -0.043842782 -524.78643 0 206500 -524.78643 -524.78643 -0.0045784004 -0.03906044 0.0020827901 0.023242449 -524.78643 0 206552 -524.78643 -524.78643 -0.0014114311 -0.0016831775 0.0015971094 -0.0041482253 -524.78643 0 Loop time of 1.16203 on 1 procs for 530 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 = -524.786314532 -524.786428683 -524.786428683 Force two-norm initial, final = 0.309686 5.20888e-06 Force max component initial, final = 0.231836 3.29448e-06 Final line search alpha, max atom move = 1 3.29448e-06 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96235 | 0.96235 | 0.96235 | 0.0 | 82.82 Neigh | 0.052782 | 0.052782 | 0.052782 | 0.0 | 4.54 Comm | 0.050381 | 0.050381 | 0.050381 | 0.0 | 4.34 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.05 Other | | 0.09582 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 206552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206552 -524.76021 -524.76021 33.486495 127.61954 -83.281527 56.121474 -524.76021 0 206600 -524.76045 -524.76045 -10.226936 -12.660744 -0.11364604 -17.906417 -524.76045 0 206700 -524.76045 -524.76045 -0.65492641 -3.1401023 1.1682368 0.0070863198 -524.76045 0 206800 -524.76045 -524.76045 1.5415938 0.32216944 1.75571 2.5469021 -524.76045 0 206900 -524.76045 -524.76045 -0.36005432 -0.60132239 -0.13145515 -0.34738541 -524.76045 0 207000 -524.76045 -524.76045 -0.014710595 -0.0069839143 -0.071767094 0.034619222 -524.76045 0 207007 -524.76045 -524.76045 0.016150799 0.068345449 -0.018007899 -0.0018851524 -524.76045 0 Loop time of 0.973736 on 1 procs for 455 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 = -524.760205794 -524.760447926 -524.760447926 Force two-norm initial, final = 0.155424 5.70352e-05 Force max component initial, final = 0.101342 5.42727e-05 Final line search alpha, max atom move = 1 5.42727e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82807 | 0.82807 | 0.82807 | 0.0 | 85.04 Neigh | 0.020014 | 0.020014 | 0.020014 | 0.0 | 2.06 Comm | 0.013094 | 0.013094 | 0.013094 | 0.0 | 1.34 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.024871 | 0.024871 | 0.024871 | 0.0 | 2.55 Other | | 0.08759 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 207007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207007 -524.70095 -524.70095 100.34486 -6.4938201 -88.820495 396.3489 -524.70095 0 207100 -524.70209 -524.70209 22.206747 24.204778 25.638281 16.777183 -524.70209 0 207200 -524.70209 -524.70209 0.39495609 -3.0811516 0.36398295 3.9020369 -524.70209 0 207300 -524.70209 -524.70209 -0.98950144 -0.95309606 -1.7242116 -0.29119663 -524.70209 0 207400 -524.70209 -524.70209 0.014053282 0.014199464 0.068661738 -0.040701355 -524.70209 0 207442 -524.70209 -524.70209 -0.0053186745 -0.0051214551 -0.0068416364 -0.0039929322 -524.70209 0 Loop time of 1.01442 on 1 procs for 435 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 = -524.700954003 -524.702093754 -524.702093754 Force two-norm initial, final = 0.360449 1.15291e-05 Force max component initial, final = 0.314751 5.43395e-06 Final line search alpha, max atom move = 1 5.43395e-06 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85521 | 0.85521 | 0.85521 | 0.0 | 84.31 Neigh | 0.043858 | 0.043858 | 0.043858 | 0.0 | 4.32 Comm | 0.014864 | 0.014864 | 0.014864 | 0.0 | 1.47 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.05 Other | | 0.09994 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 207442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207442 -524.61344 -524.61344 191.71999 -72.125831 -46.335768 693.62157 -524.61344 0 207500 -524.616 -524.616 -35.390201 52.057667 -29.843167 -128.3851 -524.616 0 207600 -524.61607 -524.61607 -1.1924236 2.7128219 -2.2843139 -4.0057789 -524.61607 0 207700 -524.61607 -524.61607 -2.7556531 -0.013059075 -3.8804903 -4.3734099 -524.61607 0 207800 -524.61607 -524.61607 -0.37550825 -0.074892003 -0.80822875 -0.24340401 -524.61607 0 207900 -524.61607 -524.61607 -0.046767657 -0.055440875 -0.026106854 -0.058755243 -524.61607 0 207916 -524.61607 -524.61607 -0.0021165153 -0.0046785727 -0.027588031 0.025917058 -524.61607 0 Loop time of 1.13451 on 1 procs for 474 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 = -524.6134404 -524.616069196 -524.616069196 Force two-norm initial, final = 0.601391 3.10651e-05 Force max component initial, final = 0.550895 2.19163e-05 Final line search alpha, max atom move = 1 2.19163e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94253 | 0.94253 | 0.94253 | 0.0 | 83.08 Neigh | 0.055875 | 0.055875 | 0.055875 | 0.0 | 4.93 Comm | 0.032988 | 0.032988 | 0.032988 | 0.0 | 2.91 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.04 Other | | 0.1026 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 207916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207916 -524.50694 -524.50694 282.65811 -84.516242 14.779344 917.71123 -524.50694 0 208000 -524.51112 -524.51112 -3.934317 -2.1997331 4.0003325 -13.60355 -524.51112 0 208100 -524.51114 -524.51114 2.1341835 6.4107577 2.0339379 -2.0421451 -524.51114 0 208200 -524.51114 -524.51114 -3.1725834 -5.5922967 0.64064348 -4.566097 -524.51114 0 208300 -524.51115 -524.51115 0.05417946 0.13624051 -0.10751861 0.13381648 -524.51115 0 208400 -524.51115 -524.51115 0.12373905 0.16736695 0.011377982 0.19247223 -524.51115 0 208500 -524.51115 -524.51115 0.080168787 0.20309805 -0.12496568 0.16237399 -524.51115 0 208600 -524.51115 -524.51115 0.017346621 0.033428523 -0.022710457 0.041321796 -524.51115 0 208700 -524.51115 -524.51115 -3.848161e-06 2.7557607e-05 -0.00013475876 9.5656665e-05 -524.51115 0 208769 -524.51115 -524.51115 -1.5805086e-07 9.2656014e-07 2.2248167e-07 -1.6231944e-06 -524.51115 0 Loop time of 1.75703 on 1 procs for 853 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 = -524.506941332 -524.511145724 -524.511145724 Force two-norm initial, final = 0.786295 2.06947e-09 Force max component initial, final = 0.729041 1.28936e-09 Final line search alpha, max atom move = 1 1.28936e-09 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4692 | 1.4692 | 1.4692 | 0.0 | 83.62 Neigh | 0.095707 | 0.095707 | 0.095707 | 0.0 | 5.45 Comm | 0.039425 | 0.039425 | 0.039425 | 0.0 | 2.24 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00086403 | 0.00086403 | 0.00086403 | 0.0 | 0.05 Other | | 0.1517 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 135 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 208769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208769 -524.39237 -524.39237 366.73649 -37.553459 80.436041 1057.3269 -524.39237 0 208800 -524.39709 -524.39709 140.04066 249.81586 31.22429 139.08183 -524.39709 0 208900 -524.39754 -524.39754 -0.14073938 3.5334944 -5.8173368 1.8616243 -524.39754 0 209000 -524.39754 -524.39754 1.731917 0.41121276 5.5743392 -0.78980088 -524.39754 0 209100 -524.39754 -524.39754 0.39538921 0.98670198 -0.33345882 0.53292446 -524.39754 0 209200 -524.39754 -524.39754 0.0042752017 0.0065837814 0.004722576 0.0015192477 -524.39754 0 209252 -524.39754 -524.39754 0.00015167986 -6.0580843e-05 -0.00014865643 0.00066427686 -524.39754 0 Loop time of 1.00376 on 1 procs for 483 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 = -524.39236674 -524.397538775 -524.397538775 Force two-norm initial, final = 0.902357 1.1801e-06 Force max component initial, final = 0.840227 5.27844e-07 Final line search alpha, max atom move = 1 5.27844e-07 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80785 | 0.80785 | 0.80785 | 0.0 | 80.48 Neigh | 0.054269 | 0.054269 | 0.054269 | 0.0 | 5.41 Comm | 0.046454 | 0.046454 | 0.046454 | 0.0 | 4.63 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.04 Other | | 0.09464 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 209252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209252 -524.2787 -524.2787 368.23137 -41.707396 88.612069 1057.7894 -524.2787 0 209300 -524.28386 -524.28386 -74.259214 91.149083 -153.20395 -160.72277 -524.28386 0 209400 -524.28404 -524.28404 -2.5834783 -2.2038408 1.924158 -7.470752 -524.28404 0 209500 -524.28404 -524.28404 1.1405673 0.94764142 0.050451823 2.4236085 -524.28404 0 209600 -524.28404 -524.28404 0.57337179 -0.065118166 0.61019135 1.1750422 -524.28404 0 209652 -524.28404 -524.28404 -0.040369361 -0.029066192 -0.057847697 -0.034194194 -524.28404 0 Loop time of 0.904529 on 1 procs for 400 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 = -524.27869894 -524.284039796 -524.284039796 Force two-norm initial, final = 0.905444 6.4671e-05 Force max component initial, final = 0.840902 4.60032e-05 Final line search alpha, max atom move = 1 4.60032e-05 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75259 | 0.75259 | 0.75259 | 0.0 | 83.20 Neigh | 0.075541 | 0.075541 | 0.075541 | 0.0 | 8.35 Comm | 0.012471 | 0.012471 | 0.012471 | 0.0 | 1.38 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.01 Modify | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.04 Other | | 0.06348 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 209652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209652 -524.16962 -524.16962 269.9253 -196.14367 45.993488 959.92609 -524.16962 0 209700 -524.17375 -524.17375 -67.371369 -179.60488 52.91859 -75.427818 -524.17375 0 209800 -524.17394 -524.17394 4.0113364 2.7643408 3.2422151 6.0274534 -524.17394 0 209900 -524.17394 -524.17394 -0.02627103 0.37227492 -0.16262638 -0.28846162 -524.17394 0 210000 -524.17394 -524.17394 -0.11742438 0.059577752 -0.10634363 -0.30550726 -524.17394 0 210100 -524.17394 -524.17394 0.00051404764 0.003386807 -0.0024925847 0.00064792066 -524.17394 0 210130 -524.17394 -524.17394 0.00014894297 -7.8873429e-05 0.00045611985 6.9582488e-05 -524.17394 0 Loop time of 1.1325 on 1 procs for 478 steps with 116 atoms 45.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.169620301 -524.17393946 -524.17393946 Force two-norm initial, final = 0.835327 3.76925e-07 Force max component initial, final = 0.763408 3.6284e-07 Final line search alpha, max atom move = 1 3.6284e-07 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9157 | 0.9157 | 0.9157 | 0.0 | 80.86 Neigh | 0.10559 | 0.10559 | 0.10559 | 0.0 | 9.32 Comm | 0.015315 | 0.015315 | 0.015315 | 0.0 | 1.35 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.04 Other | | 0.0953 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 83 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 : 210130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210130 -524.06533 -524.06533 233.1182 -213.92297 27.314163 885.96341 -524.06533 0 210200 -524.06902 -524.06902 27.278879 58.863051 120.11513 -97.141543 -524.06902 0 210300 -524.06906 -524.06906 -2.7849763 -2.5000914 -4.3268598 -1.5279776 -524.06906 0 210400 -524.06907 -524.06907 -0.42716226 -0.90047264 0.081459799 -0.46247393 -524.06907 0 210500 -524.06907 -524.06907 0.99056587 0.82324729 2.0511284 0.097321896 -524.06907 0 210600 -524.06907 -524.06907 0.17721513 0.23596998 0.096981382 0.19869404 -524.06907 0 210690 -524.06907 -524.06907 0.014207883 0.00069385944 0.029875789 0.012054 -524.06907 0 Loop time of 1.18165 on 1 procs for 560 steps with 116 atoms 47.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.065326143 -524.069065758 -524.069065758 Force two-norm initial, final = 0.77529 6.62301e-05 Force max component initial, final = 0.704799 2.37731e-05 Final line search alpha, max atom move = 1 2.37731e-05 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0591 | 1.0591 | 1.0591 | 0.0 | 89.63 Neigh | 0.03214 | 0.03214 | 0.03214 | 0.0 | 2.72 Comm | 0.016188 | 0.016188 | 0.016188 | 0.0 | 1.37 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.04 Other | | 0.07359 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 210690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210690 -523.97143 -523.97143 239.68395 -102.14398 6.2420942 814.95373 -523.97143 0 210700 -523.97382 -523.97382 -37.519425 -21.570236 -17.53945 -73.448589 -523.97382 0 210800 -523.9746 -523.9746 8.3236834 12.44857 16.695253 -4.1727724 -523.9746 0 210900 -523.9746 -523.9746 0.8982978 0.95223018 1.0002298 0.74243342 -523.9746 0 211000 -523.97461 -523.97461 0.018389311 -0.25559496 0.47132472 -0.16056183 -523.97461 0 211019 -523.97461 -523.97461 0.02823821 0.063862469 0.040894769 -0.020042607 -523.97461 0 Loop time of 0.760175 on 1 procs for 329 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 = -523.971431154 -523.974605323 -523.974605323 Force two-norm initial, final = 0.69829 6.4328e-05 Force max component initial, final = 0.648498 5.08362e-05 Final line search alpha, max atom move = 1 5.08362e-05 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61167 | 0.61167 | 0.61167 | 0.0 | 80.46 Neigh | 0.086487 | 0.086487 | 0.086487 | 0.0 | 11.38 Comm | 0.011595 | 0.011595 | 0.011595 | 0.0 | 1.53 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.04 Other | | 0.05001 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 87 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211019 -523.89392 -523.89392 241.75008 56.504759 -48.560837 717.30632 -523.89392 0 211100 -523.89639 -523.89639 14.141999 10.58768 30.281788 1.5565286 -523.89639 0 211200 -523.89641 -523.89641 -0.89731946 -0.84664906 -1.1238053 -0.72150405 -523.89641 0 211300 -523.89641 -523.89641 -0.021872411 0.01628066 0.23612933 -0.31802722 -523.89641 0 211307 -523.89641 -523.89641 -0.013662759 -0.0091328501 -0.00077695965 -0.031078468 -523.89641 0 Loop time of 0.679034 on 1 procs for 288 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 = -523.893920905 -523.896409563 -523.896409563 Force two-norm initial, final = 0.611189 4.70948e-05 Force max component initial, final = 0.570971 2.47382e-05 Final line search alpha, max atom move = 1 2.47382e-05 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.522 | 0.522 | 0.522 | 0.0 | 76.87 Neigh | 0.072141 | 0.072141 | 0.072141 | 0.0 | 10.62 Comm | 0.010098 | 0.010098 | 0.010098 | 0.0 | 1.49 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.01 Modify | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.04 Other | | 0.07444 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 61 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211307 -523.83786 -523.83786 243.67281 212.18869 -85.389955 604.2197 -523.83786 0 211400 -523.83961 -523.83961 -3.5997711 -10.196774 -3.6353885 3.0328488 -523.83961 0 211500 -523.83962 -523.83962 2.4531028 2.864896 -0.30705308 4.8014656 -523.83962 0 211600 -523.83962 -523.83962 1.576138 0.14182441 1.2516389 3.3349508 -523.83962 0 211700 -523.83962 -523.83962 0.19505658 -0.46451955 0.48300696 0.56668233 -523.83962 0 211800 -523.83962 -523.83962 0.032009161 0.56596557 -0.35636047 -0.11357762 -523.83962 0 211900 -523.83962 -523.83962 -0.054313559 -0.14451843 -0.29032122 0.27189897 -523.83962 0 212000 -523.83962 -523.83962 0.35456622 0.82242509 0.55668664 -0.31541307 -523.83962 0 212100 -523.83962 -523.83962 -0.0029306654 0.0069612779 0.0024367031 -0.018189977 -523.83962 0 212200 -523.83962 -523.83962 -2.4407185e-05 5.3018613e-05 -0.00013004209 3.8019238e-06 -523.83962 0 212219 -523.83962 -523.83962 0.00021921666 6.5761789e-05 0.00064999925 -5.8111058e-05 -523.83962 0 Loop time of 2.14505 on 1 procs for 912 steps with 116 atoms 47.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.837855243 -523.839622023 -523.839622023 Force two-norm initial, final = 0.541303 5.24599e-07 Force max component initial, final = 0.481106 5.17752e-07 Final line search alpha, max atom move = 1 5.17752e-07 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8627 | 1.8627 | 1.8627 | 0.0 | 86.84 Neigh | 0.096155 | 0.096155 | 0.096155 | 0.0 | 4.48 Comm | 0.054738 | 0.054738 | 0.054738 | 0.0 | 2.55 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00099468 | 0.00099468 | 0.00099468 | 0.0 | 0.05 Other | | 0.1303 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19566 ave 19566 max 19566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19566 Ave neighs/atom = 168.672 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212219 -523.80412 -523.80412 145.62551 107.64216 -87.330646 416.56502 -523.80412 0 212300 -523.8049 -523.8049 38.958973 30.042662 55.218943 31.615316 -523.8049 0 212400 -523.80492 -523.80492 -0.84168765 -4.187453 -0.41434767 2.0767377 -523.80492 0 212500 -523.80492 -523.80492 1.7452011 1.5054127 1.1127913 2.6173992 -523.80492 0 212600 -523.80492 -523.80492 1.3429648 2.3060484 0.34350511 1.379341 -523.80492 0 212697 -523.80492 -523.80492 -0.031694561 -0.069261263 0.018480313 -0.044302733 -523.80492 0 Loop time of 1.17659 on 1 procs for 478 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 = -523.80411856 -523.804918825 -523.804918825 Force two-norm initial, final = 0.365918 6.99707e-05 Force max component initial, final = 0.331789 5.51744e-05 Final line search alpha, max atom move = 1 5.51744e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0226 | 1.0226 | 1.0226 | 0.0 | 86.92 Neigh | 0.034543 | 0.034543 | 0.034543 | 0.0 | 2.94 Comm | 0.026069 | 0.026069 | 0.026069 | 0.0 | 2.22 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.01 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.05 Other | | 0.09269 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 55 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212697 -523.78755 -523.78755 37.34757 -52.373024 -62.477186 226.89292 -523.78755 0 212700 -523.78759 -523.78759 -35.69207 -209.57189 -146.10341 248.59909 -523.78759 0 212800 -523.78774 -523.78774 2.8897035 -1.7943279 11.56754 -1.1041019 -523.78774 0 212900 -523.78775 -523.78775 -0.055748453 -0.16915317 -0.077025961 0.078933778 -523.78775 0 213000 -523.78775 -523.78775 -0.12315022 0.0075841634 0.038564275 -0.41559911 -523.78775 0 213091 -523.78775 -523.78775 0.056761869 0.067454733 0.040735445 0.062095428 -523.78775 0 Loop time of 0.962521 on 1 procs for 394 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 = -523.787545779 -523.7877453 -523.7877453 Force two-norm initial, final = 0.197933 8.6297e-05 Force max component initial, final = 0.180754 5.37435e-05 Final line search alpha, max atom move = 1 5.37435e-05 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81302 | 0.81302 | 0.81302 | 0.0 | 84.47 Neigh | 0.04773 | 0.04773 | 0.04773 | 0.0 | 4.96 Comm | 0.0257 | 0.0257 | 0.0257 | 0.0 | 2.67 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.01 Modify | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.05 Other | | 0.0755 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 213091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213091 -523.78669 -523.78669 40.814648 28.426544 -21.23144 115.24884 -523.78669 0 213100 -523.78671 -523.78671 -3.8650227 -23.973124 -24.415757 36.793813 -523.78671 0 213200 -523.78672 -523.78672 -1.8805279 -1.878973 -1.4650146 -2.2975962 -523.78672 0 213300 -523.78672 -523.78672 0.00034084717 0.0027197186 -0.0059436211 0.004246444 -523.78672 0 213304 -523.78672 -523.78672 0.002834575 0.0047773387 0.0018231034 0.001903283 -523.78672 0 Loop time of 0.514993 on 1 procs for 213 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 = -523.786693189 -523.786721211 -523.786721211 Force two-norm initial, final = 0.096685 5.86901e-06 Force max component initial, final = 0.0918212 3.80637e-06 Final line search alpha, max atom move = 1 3.80637e-06 Iterations, force evaluations = 213 426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44462 | 0.44462 | 0.44462 | 0.0 | 86.33 Neigh | 0.0067246 | 0.0067246 | 0.0067246 | 0.0 | 1.31 Comm | 0.011742 | 0.011742 | 0.011742 | 0.0 | 2.28 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.01 Modify | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.05 Other | | 0.05161 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 213304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213304 -523.80184 -523.80184 43.413806 112.31741 19.98737 -2.0633612 -523.80184 0 213400 -523.80188 -523.80188 0.0049679183 0.0028656614 -0.0036925454 0.015730639 -523.80188 0 213500 -523.80188 -523.80188 -0.0018346548 -0.001139605 -0.00032607346 -0.0040382859 -523.80188 0 213517 -523.80188 -523.80188 0.0003068507 -0.0032038135 0.0011760931 0.0029482725 -523.80188 0 Loop time of 0.520467 on 1 procs for 213 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 = -523.801841649 -523.801879666 -523.801879666 Force two-norm initial, final = 0.0965207 4.43946e-06 Force max component initial, final = 0.0894901 2.55259e-06 Final line search alpha, max atom move = 1 2.55259e-06 Iterations, force evaluations = 213 426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46733 | 0.46733 | 0.46733 | 0.0 | 89.79 Neigh | 0.013745 | 0.013745 | 0.013745 | 0.0 | 2.64 Comm | 0.0073218 | 0.0073218 | 0.0073218 | 0.0 | 1.41 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.01 Modify | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.05 Other | | 0.03177 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 213517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213517 -523.83385 -523.83385 -56.403514 -7.1038092 42.330621 -204.43735 -523.83385 0 213600 -523.83426 -523.83426 -8.4469007 -15.660375 7.2404222 -16.920749 -523.83426 0 213700 -523.83429 -523.83429 1.715443 0.53057329 2.5502302 2.0655253 -523.83429 0 213800 -523.83429 -523.83429 0.6520412 0.55129588 -0.040587581 1.4454153 -523.83429 0 213900 -523.83429 -523.83429 0.046736098 0.13331794 0.38706842 -0.38017807 -523.83429 0 213928 -523.83429 -523.83429 0.090152082 0.024577934 0.16486163 0.081016684 -523.83429 0 Loop time of 1.11654 on 1 procs for 411 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.833851251 -523.834288607 -523.834288607 Force two-norm initial, final = 0.187757 0.000152628 Force max component initial, final = 0.162888 0.000131335 Final line search alpha, max atom move = 1 0.000131335 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91695 | 0.91695 | 0.91695 | 0.0 | 82.12 Neigh | 0.086363 | 0.086363 | 0.086363 | 0.0 | 7.73 Comm | 0.016689 | 0.016689 | 0.016689 | 0.0 | 1.49 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.05 Other | | 0.09593 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 74 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 213928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213928 -523.88706 -523.88706 -200.96599 -176.4842 31.003506 -457.41726 -523.88706 0 214000 -523.88849 -523.88849 5.9204159 2.5551475 -2.299111 17.505211 -523.88849 0 214100 -523.88855 -523.88855 -0.14005274 -1.1895141 2.5977474 -1.8283915 -523.88855 0 214200 -523.88855 -523.88855 0.2980631 0.30880184 0.3229651 0.26242235 -523.88855 0 214300 -523.88855 -523.88855 -0.089291466 -0.10979587 -0.12029162 -0.037786913 -523.88855 0 214400 -523.88855 -523.88855 -0.00049114873 0.00084127925 -0.0022932228 -2.1502608e-05 -523.88855 0 214500 -523.88855 -523.88855 -4.2990965e-05 -3.837203e-05 -2.7337562e-05 -6.3263304e-05 -523.88855 0 214521 -523.88855 -523.88855 7.016364e-05 -0.00042146279 0.00044351774 0.00018843598 -523.88855 0 Loop time of 1.47023 on 1 procs for 593 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 = -523.887062611 -523.888551632 -523.888551632 Force two-norm initial, final = 0.4192 5.22018e-07 Force max component initial, final = 0.364401 3.53206e-07 Final line search alpha, max atom move = 1 3.53206e-07 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2797 | 1.2797 | 1.2797 | 0.0 | 87.04 Neigh | 0.073118 | 0.073118 | 0.073118 | 0.0 | 4.97 Comm | 0.022035 | 0.022035 | 0.022035 | 0.0 | 1.50 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.01 Modify | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.05 Other | | 0.09458 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 214521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214521 -523.96251 -523.96251 -240.44757 -71.610485 -13.062089 -636.67015 -523.96251 0 214600 -523.96481 -523.96481 -8.3656616 8.7660707 -80.374422 46.511366 -523.96481 0 214700 -523.96495 -523.96495 -0.013207676 1.1955334 5.4071062 -6.6422626 -523.96495 0 214800 -523.96495 -523.96495 0.9217269 1.4669389 1.9816027 -0.68336084 -523.96495 0 214900 -523.96495 -523.96495 -0.018692929 -0.16250973 -0.035707752 0.14213869 -523.96495 0 215000 -523.96495 -523.96495 -0.062078367 0.29065063 -0.17954828 -0.29733745 -523.96495 0 215100 -523.96495 -523.96495 -0.067599886 -0.0069037742 -0.11352623 -0.082369654 -523.96495 0 215200 -523.96495 -523.96495 -0.026733539 0.023591293 0.009371027 -0.11316294 -523.96495 0 215300 -523.96495 -523.96495 -0.00052499407 -0.001512925 -1.4968104e-05 -4.7089074e-05 -523.96495 0 215397 -523.96495 -523.96495 5.834934e-05 0.00010029888 0.00031794545 -0.00024319631 -523.96495 0 Loop time of 2.13748 on 1 procs for 876 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 = -523.962511396 -523.964947313 -523.964947313 Force two-norm initial, final = 0.546192 3.71997e-07 Force max component initial, final = 0.507049 2.53122e-07 Final line search alpha, max atom move = 1 2.53122e-07 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7145 | 1.7145 | 1.7145 | 0.0 | 80.21 Neigh | 0.11903 | 0.11903 | 0.11903 | 0.0 | 5.57 Comm | 0.063129 | 0.063129 | 0.063129 | 0.0 | 2.95 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.0010345 | 0.0010345 | 0.0010345 | 0.0 | 0.05 Other | | 0.2396 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 110 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 215397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215397 -524.05556 -524.05556 -256.25366 79.517539 -60.498079 -787.78043 -524.05556 0 215400 -524.05633 -524.05633 190.85136 -868.80734 62.43757 1378.9239 -524.05633 0 215500 -524.05881 -524.05881 28.15254 44.024678 48.51883 -8.0858886 -524.05881 0 215600 -524.05884 -524.05884 3.6201632 2.9525603 4.9237714 2.9841577 -524.05884 0 215700 -524.05884 -524.05884 0.86094285 0.96858288 0.8369808 0.77726486 -524.05884 0 215776 -524.05884 -524.05884 -0.00010384754 -0.0003550819 0.00055051546 -0.00050697616 -524.05884 0 Loop time of 0.997763 on 1 procs for 379 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 = -524.055561821 -524.058843263 -524.058843263 Force two-norm initial, final = 0.672911 4.57238e-06 Force max component initial, final = 0.627178 1.03906e-06 Final line search alpha, max atom move = 1 1.03906e-06 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79085 | 0.79085 | 0.79085 | 0.0 | 79.26 Neigh | 0.080061 | 0.080061 | 0.080061 | 0.0 | 8.02 Comm | 0.019472 | 0.019472 | 0.019472 | 0.0 | 1.95 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.01 Modify | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.04 Other | | 0.1068 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 96 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 215776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215776 -524.16054 -524.16054 -264.84108 191.80529 -67.706306 -918.62224 -524.16054 0 215800 -524.1639 -524.1639 55.067587 -7.6244905 -50.268114 223.09536 -524.1639 0 215900 -524.16453 -524.16453 -4.6779686 -2.8599836 -18.280948 7.107026 -524.16453 0 216000 -524.16454 -524.16454 -1.2409939 -4.4558186 0.65309285 0.079744006 -524.16454 0 216100 -524.16454 -524.16454 -0.97906214 2.3568952 0.43314122 -5.7272229 -524.16454 0 216200 -524.16454 -524.16454 0.21454238 0.45279836 0.36347887 -0.1726501 -524.16454 0 216300 -524.16454 -524.16454 0.32583423 0.15133499 0.21138369 0.61478401 -524.16454 0 216400 -524.16454 -524.16454 -0.054521587 -0.20739945 -0.11238067 0.15621536 -524.16454 0 216500 -524.16454 -524.16454 0.0042521482 -0.00053599218 -0.052408718 0.065701155 -524.16454 0 216600 -524.16454 -524.16454 0.00012764998 0.00013483 0.00011785362 0.00013026632 -524.16454 0 216700 -524.16454 -524.16454 1.769576e-08 4.2959146e-08 2.8798771e-09 7.2482553e-09 -524.16454 0 216719 -524.16454 -524.16454 1.9243487e-09 -2.4246033e-09 1.4339711e-08 -6.1420621e-09 -524.16454 0 Loop time of 2.26186 on 1 procs for 943 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 = -524.160539913 -524.164544153 -524.164544153 Force two-norm initial, final = 0.792302 1.85711e-11 Force max component initial, final = 0.731091 1.14089e-11 Final line search alpha, max atom move = 1 1.14089e-11 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8541 | 1.8541 | 1.8541 | 0.0 | 81.97 Neigh | 0.12882 | 0.12882 | 0.12882 | 0.0 | 5.70 Comm | 0.085381 | 0.085381 | 0.085381 | 0.0 | 3.77 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.0010946 | 0.0010946 | 0.0010946 | 0.0 | 0.05 Other | | 0.1923 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 87 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 : 216719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216719 -524.27199 -524.27199 -300.99167 205.26303 -64.434701 -1043.8034 -524.27199 0 216800 -524.27667 -524.27667 -5.9598767 7.6281722 -18.698273 -6.8095295 -524.27667 0 216900 -524.2767 -524.2767 -3.2164159 -8.5505189 3.350115 -4.4488439 -524.2767 0 217000 -524.2767 -524.2767 -2.2014874 -4.1681733 -2.2161877 -0.2201013 -524.2767 0 217100 -524.2767 -524.2767 0.88368462 -0.123526 1.3049375 1.4696423 -524.2767 0 217200 -524.2767 -524.2767 -0.48938476 -0.5482413 -1.0290951 0.10918209 -524.2767 0 217300 -524.2767 -524.2767 -0.094470146 -0.13167198 0.1416589 -0.29339736 -524.2767 0 217400 -524.2767 -524.2767 0.16756227 0.17540148 0.1862843 0.14100101 -524.2767 0 217481 -524.2767 -524.2767 -0.017661432 -0.01395587 -0.02548923 -0.013539196 -524.2767 0 Loop time of 1.83071 on 1 procs for 762 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 = -524.271987105 -524.276703355 -524.276703355 Force two-norm initial, final = 0.894099 2.85951e-05 Force max component initial, final = 0.830437 2.02728e-05 Final line search alpha, max atom move = 1 2.02728e-05 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5351 | 1.5351 | 1.5351 | 0.0 | 83.85 Neigh | 0.081977 | 0.081977 | 0.081977 | 0.0 | 4.48 Comm | 0.066871 | 0.066871 | 0.066871 | 0.0 | 3.65 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00091147 | 0.00091147 | 0.00091147 | 0.0 | 0.05 Other | | 0.1457 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 77 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 : 217481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217481 -524.38734 -524.38734 -449.65716 -1.0139183 -111.96632 -1235.9912 -524.38734 0 217500 -524.39234 -524.39234 0.011468787 -184.39024 157.75004 26.674605 -524.39234 0 217600 -524.39346 -524.39346 0.96605573 14.398887 -0.5243646 -10.976355 -524.39346 0 217700 -524.39349 -524.39349 0.32939304 2.1246542 -2.3143571 1.177882 -524.39349 0 217800 -524.3935 -524.3935 5.7123896 5.2596971 3.6443569 8.2331149 -524.3935 0 217900 -524.3935 -524.3935 -0.30489734 -0.53631592 -0.031202248 -0.34717385 -524.3935 0 218000 -524.3935 -524.3935 -0.063394876 -0.054192542 -0.082529491 -0.053462594 -524.3935 0 218100 -524.3935 -524.3935 -0.071911087 -0.096709521 -0.041891581 -0.077132159 -524.3935 0 218200 -524.3935 -524.3935 0.010299755 0.037757082 -0.0039513042 -0.0029065124 -524.3935 0 218300 -524.3935 -524.3935 0.00013916404 0.0001143543 3.7656066e-05 0.00026548176 -524.3935 0 218317 -524.3935 -524.3935 -1.3048795e-05 -3.5633204e-05 0.0002088026 -0.00021231578 -524.3935 0 Loop time of 2.03893 on 1 procs for 836 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 = -524.38734372 -524.393495531 -524.393495531 Force two-norm initial, final = 1.0368 2.85637e-07 Force max component initial, final = 0.983002 1.68866e-07 Final line search alpha, max atom move = 1 1.68866e-07 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6647 | 1.6647 | 1.6647 | 0.0 | 81.65 Neigh | 0.11302 | 0.11302 | 0.11302 | 0.0 | 5.54 Comm | 0.055652 | 0.055652 | 0.055652 | 0.0 | 2.73 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.017178 | 0.017178 | 0.017178 | 0.0 | 0.84 Other | | 0.1882 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 104 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 : 218317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218317 -524.50755 -524.50755 -566.52518 -90.034843 -80.034513 -1529.5062 -524.50755 0 218400 -524.51536 -524.51536 -55.148633 -126.61471 10.534848 -49.366038 -524.51536 0 218500 -524.51565 -524.51565 -9.040941 -15.073793 -4.5239619 -7.5250686 -524.51565 0 218600 -524.51565 -524.51565 -1.6447552 -1.7464914 -1.2071502 -1.9806241 -524.51565 0 218700 -524.51565 -524.51565 -2.9098187 -3.2988735 -1.5093831 -3.9211996 -524.51565 0 218800 -524.51565 -524.51565 -0.096218369 0.027623326 -0.079813794 -0.23646464 -524.51565 0 218900 -524.51565 -524.51565 -1.4337299e-05 0.0027184802 -0.00012171232 -0.0026397798 -524.51565 0 218950 -524.51565 -524.51565 0.00012859385 0.00034579126 0.00017733047 -0.00013734018 -524.51565 0 Loop time of 1.56765 on 1 procs for 633 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 = -524.507552996 -524.515649549 -524.515649549 Force two-norm initial, final = 1.26581 4.25901e-07 Force max component initial, final = 1.21586 2.74706e-07 Final line search alpha, max atom move = 1 2.74706e-07 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3132 | 1.3132 | 1.3132 | 0.0 | 83.77 Neigh | 0.11703 | 0.11703 | 0.11703 | 0.0 | 7.47 Comm | 0.023634 | 0.023634 | 0.023634 | 0.0 | 1.51 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.01 Modify | 0.00080132 | 0.00080132 | 0.00080132 | 0.0 | 0.05 Other | | 0.1128 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 102 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 218950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218950 -524.62988 -524.62988 -553.77967 -65.831047 -19.820262 -1575.6877 -524.62988 0 219000 -524.63705 -524.63705 45.534584 -142.49342 77.757837 201.33934 -524.63705 0 219100 -524.63744 -524.63744 -14.815352 -5.2688177 -20.503529 -18.673711 -524.63744 0 219200 -524.63744 -524.63744 -2.0685737 -4.5365725 -0.45575476 -1.2133938 -524.63744 0 219300 -524.63744 -524.63744 -1.2193167 -0.50161886 -1.6619962 -1.4943349 -524.63744 0 219400 -524.63744 -524.63744 -0.43786739 -0.70784515 0.49832856 -1.1040856 -524.63744 0 219500 -524.63744 -524.63744 -0.10231181 -0.047822676 -0.14099735 -0.1181154 -524.63744 0 219530 -524.63744 -524.63744 -0.024262637 -0.060520309 -0.002547535 -0.0097200671 -524.63744 0 Loop time of 1.39426 on 1 procs for 580 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 = -524.629879147 -524.637441741 -524.637441741 Force two-norm initial, final = 1.29451 4.98006e-05 Force max component initial, final = 1.25189 4.80539e-05 Final line search alpha, max atom move = 1 4.80539e-05 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1621 | 1.1621 | 1.1621 | 0.0 | 83.35 Neigh | 0.078174 | 0.078174 | 0.078174 | 0.0 | 5.61 Comm | 0.037208 | 0.037208 | 0.037208 | 0.0 | 2.67 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.05 Other | | 0.116 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 219530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219530 -524.74053 -524.74053 -433.59629 -34.872055 51.41059 -1317.3274 -524.74053 0 219600 -524.74532 -524.74532 62.832888 62.284568 54.306848 71.907249 -524.74532 0 219700 -524.74548 -524.74548 -6.0547415 -8.7198573 -3.7400996 -5.7042676 -524.74548 0 219800 -524.74548 -524.74548 1.3551504 1.0969922 2.7480267 0.22043241 -524.74548 0 219900 -524.74548 -524.74548 -0.4492308 -1.2622683 0.2386971 -0.32412118 -524.74548 0 220000 -524.74548 -524.74548 -0.041840826 -0.081814819 -0.019093469 -0.024614189 -524.74548 0 220039 -524.74548 -524.74548 -0.015430945 0.021857167 -0.00078856947 -0.067361433 -524.74548 0 Loop time of 1.377 on 1 procs for 509 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.74053411 -524.745483402 -524.745483402 Force two-norm initial, final = 1.08276 5.72851e-05 Force max component initial, final = 1.0461 5.35004e-05 Final line search alpha, max atom move = 1 5.35004e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0042 | 1.0042 | 1.0042 | 0.0 | 72.93 Neigh | 0.1698 | 0.1698 | 0.1698 | 0.0 | 12.33 Comm | 0.055994 | 0.055994 | 0.055994 | 0.0 | 4.07 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.01 Modify | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.05 Other | | 0.1463 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 220039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220039 -524.8241 -524.8241 -311.44059 -73.322224 98.791536 -959.79107 -524.8241 0 220100 -524.82654 -524.82654 -81.958535 56.434744 -160.1202 -142.19014 -524.82654 0 220200 -524.82664 -524.82664 -8.6342372 -15.233199 -1.1432087 -9.5263039 -524.82664 0 220300 -524.82664 -524.82664 0.0053383755 0.17488463 -0.03961898 -0.11925052 -524.82664 0 220380 -524.82664 -524.82664 -0.00078938634 0.00091907181 0.0019305411 -0.0052177719 -524.82664 0 Loop time of 0.895805 on 1 procs for 341 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 = -524.824099375 -524.826639484 -524.826639484 Force two-norm initial, final = 0.794977 1.81944e-05 Force max component initial, final = 0.761906 4.67221e-06 Final line search alpha, max atom move = 1 4.67221e-06 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70678 | 0.70678 | 0.70678 | 0.0 | 78.90 Neigh | 0.079925 | 0.079925 | 0.079925 | 0.0 | 8.92 Comm | 0.038291 | 0.038291 | 0.038291 | 0.0 | 4.27 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.04 Other | | 0.07035 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 92 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 220380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220380 -524.87175 -524.87175 -247.65589 -225.5496 87.569747 -604.98783 -524.87175 0 220400 -524.87263 -524.87263 12.591827 19.360057 79.551798 -61.136373 -524.87263 0 220500 -524.87274 -524.87274 -0.57825624 -0.12590385 -1.1503515 -0.45851337 -524.87274 0 220600 -524.87274 -524.87274 -0.55249997 -1.6849461 -1.6387284 1.6661746 -524.87274 0 220700 -524.87274 -524.87274 -0.09051191 0.13304551 -0.26275037 -0.14183088 -524.87274 0 220800 -524.87274 -524.87274 -0.00058582101 -0.00063008881 -0.0012029378 7.5563556e-05 -524.87274 0 220900 -524.87274 -524.87274 3.5941994e-06 2.1569928e-05 -1.1181308e-05 3.9397827e-07 -524.87274 0 221000 -524.87274 -524.87274 4.230628e-08 -5.6238289e-08 1.0974407e-07 7.3413059e-08 -524.87274 0 221040 -524.87274 -524.87274 -5.8325401e-09 -1.8173699e-09 -5.820834e-09 -9.8594163e-09 -524.87274 0 Loop time of 1.62243 on 1 procs for 660 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 = -524.87175492 -524.872739903 -524.872739903 Force two-norm initial, final = 0.533162 1.11782e-11 Force max component initial, final = 0.480143 7.8251e-12 Final line search alpha, max atom move = 1 7.8251e-12 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.361 | 1.361 | 1.361 | 0.0 | 83.89 Neigh | 0.065557 | 0.065557 | 0.065557 | 0.0 | 4.04 Comm | 0.058857 | 0.058857 | 0.058857 | 0.0 | 3.63 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00088382 | 0.00088382 | 0.00088382 | 0.0 | 0.05 Other | | 0.1359 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 221040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221040 -524.88225 -524.88225 -221.40797 -429.30537 39.951004 -274.86953 -524.88225 0 221100 -524.88245 -524.88245 -0.75118872 -0.2223084 -3.6947818 1.663524 -524.88245 0 221200 -524.88246 -524.88246 0.23642132 -0.2156858 0.62383321 0.30111653 -524.88246 0 221300 -524.88246 -524.88246 -0.4589126 -0.64226755 -0.037228519 -0.69724173 -524.88246 0 221400 -524.88246 -524.88246 0.0040418375 0.013211652 -0.0087028993 0.0076167598 -524.88246 0 221465 -524.88246 -524.88246 -4.3991437e-05 2.9344898e-06 -0.00030340024 0.00016849144 -524.88246 0 Loop time of 1.12545 on 1 procs for 425 steps with 116 atoms 46.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.882254824 -524.882461583 -524.882461583 Force two-norm initial, final = 0.40954 1.51276e-06 Force max component initial, final = 0.340657 3.88705e-07 Final line search alpha, max atom move = 1 3.88705e-07 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96095 | 0.96095 | 0.96095 | 0.0 | 85.38 Neigh | 0.052614 | 0.052614 | 0.052614 | 0.0 | 4.67 Comm | 0.01564 | 0.01564 | 0.01564 | 0.0 | 1.39 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.05 Other | | 0.09563 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 44 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 221465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221465 -524.85824 -524.85824 -127.23313 -519.07509 67.978654 69.397044 -524.85824 0 221500 -524.85832 -524.85832 0.17417839 -0.81300314 1.7822699 -0.44673158 -524.85832 0 221600 -524.85832 -524.85832 0.15531262 -0.40800492 0.94737963 -0.073436835 -524.85832 0 221700 -524.85832 -524.85832 0.074444246 0.14479366 0.056454161 0.022084916 -524.85832 0 221800 -524.85832 -524.85832 0.0086954736 -0.02508795 0.022444378 0.028729993 -524.85832 0 221879 -524.85832 -524.85832 -0.0073574154 -0.0054687318 0.02906397 -0.045667485 -524.85832 0 Loop time of 0.969098 on 1 procs for 414 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 = -524.858244696 -524.858316648 -524.858316648 Force two-norm initial, final = 0.419817 4.35061e-05 Force max component initial, final = 0.411835 3.62284e-05 Final line search alpha, max atom move = 1 3.62284e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82265 | 0.82265 | 0.82265 | 0.0 | 84.89 Neigh | 0.022592 | 0.022592 | 0.022592 | 0.0 | 2.33 Comm | 0.029632 | 0.029632 | 0.029632 | 0.0 | 3.06 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.05 Other | | 0.09364 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 221879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221879 -524.80505 -524.80505 5.2051015 -510.48555 134.01246 392.08839 -524.80505 0 221900 -524.80554 -524.80554 -10.979845 -20.811363 -8.9990416 -3.1291296 -524.80554 0 222000 -524.80561 -524.80561 0.262367 0.94062739 -0.33643716 0.18291076 -524.80561 0 222100 -524.80561 -524.80561 1.0531106 1.5111654 1.6200766 0.028089978 -524.80561 0 222200 -524.80561 -524.80561 0.15938721 0.44102517 -0.12562305 0.16275952 -524.80561 0 222300 -524.80561 -524.80561 0.00032991495 -0.0016874238 -0.0016061259 0.0042832945 -524.80561 0 222400 -524.80561 -524.80561 4.7421053e-06 9.0377527e-06 8.5114023e-07 4.3374229e-06 -524.80561 0 222500 -524.80561 -524.80561 2.0617548e-08 -3.3669135e-08 8.961928e-10 9.4625586e-08 -524.80561 0 222562 -524.80561 -524.80561 -1.3186381e-08 -6.2769145e-08 3.6079658e-09 1.9602035e-08 -524.80561 0 Loop time of 1.28511 on 1 procs for 683 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 = -524.805048403 -524.805610038 -524.805610038 Force two-norm initial, final = 0.53184 5.44662e-11 Force max component initial, final = 0.404994 4.98106e-11 Final line search alpha, max atom move = 1 4.98106e-11 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1244 | 1.1244 | 1.1244 | 0.0 | 87.49 Neigh | 0.017883 | 0.017883 | 0.017883 | 0.0 | 1.39 Comm | 0.029767 | 0.029767 | 0.029767 | 0.0 | 2.32 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.06 Other | | 0.1121 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 222562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222562 -524.73991 -524.73991 368.24935 134.0197 179.1106 791.61775 -524.73991 0 222600 -524.74158 -524.74158 -36.855804 -96.07437 -33.590058 19.097017 -524.74158 0 222700 -524.74171 -524.74171 3.3033254 12.666006 0.48509639 -3.2411266 -524.74171 0 222800 -524.74171 -524.74171 6.1453191 6.7176079 9.4880347 2.2303146 -524.74171 0 222900 -524.74172 -524.74172 -1.0326027 -1.5790739 0.51780625 -2.0365403 -524.74172 0 223000 -524.74172 -524.74172 -0.16804798 -0.21023979 -0.30527715 0.011372988 -524.74172 0 223100 -524.74172 -524.74172 -0.10360325 -0.04107878 -0.14501511 -0.12471587 -524.74172 0 223184 -524.74172 -524.74172 0.0071079041 0.02086463 -0.0013702819 0.0018293644 -524.74172 0 Loop time of 1.16398 on 1 procs for 622 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 = -524.739909586 -524.74171555 -524.74171555 Force two-norm initial, final = 0.678734 1.70419e-05 Force max component initial, final = 0.628048 1.6558e-05 Final line search alpha, max atom move = 1 1.6558e-05 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96015 | 0.96015 | 0.96015 | 0.0 | 82.49 Neigh | 0.055898 | 0.055898 | 0.055898 | 0.0 | 4.80 Comm | 0.033345 | 0.033345 | 0.033345 | 0.0 | 2.86 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.06 Other | | 0.1138 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 223184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223184 -524.65784 -524.65784 171.66854 -388.9794 150.61882 753.3662 -524.65784 0 223200 -524.65944 -524.65944 48.359173 138.51046 6.234801 0.33226057 -524.65944 0 223300 -524.65971 -524.65971 -1.4719306 -1.221977 -2.615441 -0.578374 -524.65971 0 223400 -524.65971 -524.65971 0.066902694 -0.045341447 -0.1287048 0.37475433 -524.65971 0 223500 -524.65971 -524.65971 0.32980028 0.43084537 0.30737281 0.25118265 -524.65971 0 223600 -524.65971 -524.65971 -0.062446057 -0.085760664 -0.013863997 -0.08771351 -524.65971 0 223666 -524.65971 -524.65971 0.00029433557 -0.009469029 0.018173439 -0.0078214032 -524.65971 0 Loop time of 1.13053 on 1 procs for 482 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.657840917 -524.65970924 -524.65970924 Force two-norm initial, final = 0.709487 1.77688e-05 Force max component initial, final = 0.597852 1.44232e-05 Final line search alpha, max atom move = 1 1.44232e-05 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95389 | 0.95389 | 0.95389 | 0.0 | 84.38 Neigh | 0.023361 | 0.023361 | 0.023361 | 0.0 | 2.07 Comm | 0.03479 | 0.03479 | 0.03479 | 0.0 | 3.08 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.05 Other | | 0.1178 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223666 -524.56966 -524.56966 308.03784 -201.66935 196.28696 929.4959 -524.56966 0 223700 -524.57226 -524.57226 -9.6230875 -7.6479246 -7.2402716 -13.981066 -524.57226 0 223800 -524.57244 -524.57244 1.4130946 -0.51056779 2.9587858 1.7910659 -524.57244 0 223900 -524.57245 -524.57245 -0.56269859 -1.7953656 0.41806316 -0.31079332 -524.57245 0 224000 -524.57245 -524.57245 -0.60723227 0.29191455 -1.1539809 -0.95963047 -524.57245 0 224100 -524.57245 -524.57245 0.055247781 0.049742474 0.085210166 0.030790703 -524.57245 0 224116 -524.57245 -524.57245 -0.003795876 -0.0010110637 -0.008992721 -0.0013838434 -524.57245 0 Loop time of 1.12246 on 1 procs for 450 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.569657742 -524.572447149 -524.572447149 Force two-norm initial, final = 0.804002 9.61304e-06 Force max component initial, final = 0.737742 7.13909e-06 Final line search alpha, max atom move = 1 7.13909e-06 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8643 | 0.8643 | 0.8643 | 0.0 | 77.00 Neigh | 0.085905 | 0.085905 | 0.085905 | 0.0 | 7.65 Comm | 0.048369 | 0.048369 | 0.048369 | 0.0 | 4.31 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00052857 | 0.00052857 | 0.00052857 | 0.0 | 0.05 Other | | 0.1233 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 224116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224116 -524.48737 -524.48737 402.25573 -26.560971 211.44043 1021.8877 -524.48737 0 224200 -524.49066 -524.49066 5.5039059 9.0631512 1.987632 5.4609346 -524.49066 0 224300 -524.49069 -524.49069 -1.9373748 -0.98382916 -0.38169576 -4.4465995 -524.49069 0 224400 -524.49069 -524.49069 -0.091208983 0.36994741 -0.11357765 -0.52999671 -524.49069 0 224500 -524.49069 -524.49069 -0.068556333 -0.42945352 -0.65171974 0.87550426 -524.49069 0 224577 -524.49069 -524.49069 0.012483242 -0.0055602795 0.023325314 0.019684692 -524.49069 0 Loop time of 1.13871 on 1 procs for 461 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.487366155 -524.490687882 -524.490687882 Force two-norm initial, final = 0.863077 2.75037e-05 Force max component initial, final = 0.811293 1.85244e-05 Final line search alpha, max atom move = 1 1.85244e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95378 | 0.95378 | 0.95378 | 0.0 | 83.76 Neigh | 0.053179 | 0.053179 | 0.053179 | 0.0 | 4.67 Comm | 0.045382 | 0.045382 | 0.045382 | 0.0 | 3.99 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00055814 | 0.00055814 | 0.00055814 | 0.0 | 0.05 Other | | 0.08572 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 224577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224577 -524.41753 -524.41753 375.06219 -38.840384 169.10095 994.92601 -524.41753 0 224600 -524.4201 -524.4201 -11.241146 -18.78904 18.748341 -33.682739 -524.4201 0 224700 -524.42054 -524.42054 -1.1420494 -0.4057575 -1.119494 -1.9008968 -524.42054 0 224800 -524.42055 -524.42055 0.74599379 -1.5536911 -0.65499399 4.4466665 -524.42055 0 224900 -524.42055 -524.42055 0.30672529 0.12213151 0.56362546 0.23441889 -524.42055 0 224936 -524.42055 -524.42055 0.014488551 -0.041417085 0.067840008 0.017042731 -524.42055 0 Loop time of 0.939151 on 1 procs for 359 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 = -524.417530737 -524.420549708 -524.420549708 Force two-norm initial, final = 0.831482 6.59705e-05 Force max component initial, final = 0.790167 5.38969e-05 Final line search alpha, max atom move = 1 5.38969e-05 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72595 | 0.72595 | 0.72595 | 0.0 | 77.30 Neigh | 0.093383 | 0.093383 | 0.093383 | 0.0 | 9.94 Comm | 0.039644 | 0.039644 | 0.039644 | 0.0 | 4.22 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.05 Other | | 0.07965 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 98 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 224936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224936 -524.36239 -524.36239 390.21679 85.792423 136.85414 948.0038 -524.36239 0 225000 -524.36495 -524.36495 12.680512 6.630196 30.809307 0.60203229 -524.36495 0 225100 -524.36503 -524.36503 -7.3428165 -11.923248 -8.7586203 -1.3465816 -524.36503 0 225200 -524.36503 -524.36503 2.1565948 2.6664412 1.6979727 2.1053706 -524.36503 0 225300 -524.36503 -524.36503 0.021269786 0.061590107 -0.017056687 0.019275937 -524.36503 0 225400 -524.36503 -524.36503 -0.13657113 -0.14720265 -0.12032568 -0.14218507 -524.36503 0 225470 -524.36503 -524.36503 0.0018957021 0.0014999971 -0.01332322 0.017510329 -524.36503 0 Loop time of 1.37734 on 1 procs for 534 steps with 116 atoms 47.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.362394777 -524.365033028 -524.365033028 Force two-norm initial, final = 0.788367 2.81661e-05 Force max component initial, final = 0.753163 1.39112e-05 Final line search alpha, max atom move = 1 1.39112e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1037 | 1.1037 | 1.1037 | 0.0 | 80.13 Neigh | 0.096762 | 0.096762 | 0.096762 | 0.0 | 7.03 Comm | 0.055105 | 0.055105 | 0.055105 | 0.0 | 4.00 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.05 Other | | 0.121 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 225470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225470 -524.32617 -524.32617 399.83873 232.50084 123.65364 843.36171 -524.32617 0 225500 -524.32781 -524.32781 -46.718345 48.489043 -37.060474 -151.58361 -524.32781 0 225600 -524.32807 -524.32807 1.444579 -8.1669209 4.4598627 8.0407952 -524.32807 0 225700 -524.32807 -524.32807 1.3607307 1.9198191 0.38615329 1.7762198 -524.32807 0 225800 -524.32808 -524.32808 1.8715214 2.0584869 0.24768583 3.3083913 -524.32808 0 225900 -524.32808 -524.32808 0.032684557 -0.16173147 0.0069261394 0.252859 -524.32808 0 226000 -524.32808 -524.32808 -0.0034727392 -0.02319768 -0.0032064998 0.015985963 -524.32808 0 226100 -524.32808 -524.32808 -1.1612853e-05 -0.00014915721 0.00017166932 -5.7350669e-05 -524.32808 0 226128 -524.32808 -524.32808 -3.8378754e-06 1.8006147e-05 -2.7767696e-05 -1.7520768e-06 -524.32808 0 Loop time of 0.864608 on 1 procs for 658 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 = -524.32617164 -524.328076304 -524.328076304 Force two-norm initial, final = 0.720116 7.81743e-08 Force max component initial, final = 0.670261 2.2077e-08 Final line search alpha, max atom move = 1 2.2077e-08 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71347 | 0.71347 | 0.71347 | 0.0 | 82.52 Neigh | 0.047612 | 0.047612 | 0.047612 | 0.0 | 5.51 Comm | 0.046527 | 0.046527 | 0.046527 | 0.0 | 5.38 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.06 Other | | 0.0563 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 77 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 : 226128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226128 -524.30682 -524.30682 205.64447 15.902796 58.707044 542.32356 -524.30682 0 226200 -524.30754 -524.30754 9.337667 2.2908342 11.725929 13.996238 -524.30754 0 226300 -524.30756 -524.30756 -0.42209565 -0.66057075 -0.19917339 -0.40654282 -524.30756 0 226384 -524.30756 -524.30756 -0.0043219892 0.010839512 -0.010389391 -0.013416089 -524.30756 0 Loop time of 0.531701 on 1 procs for 256 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 = -524.306816271 -524.307556404 -524.307556404 Force two-norm initial, final = 0.443561 1.96231e-05 Force max component initial, final = 0.431159 1.06659e-05 Final line search alpha, max atom move = 1 1.06659e-05 Iterations, force evaluations = 256 512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45143 | 0.45143 | 0.45143 | 0.0 | 84.90 Neigh | 0.03772 | 0.03772 | 0.03772 | 0.0 | 7.09 Comm | 0.0081105 | 0.0081105 | 0.0081105 | 0.0 | 1.53 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.04 Other | | 0.03418 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 226384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226384 -524.29862 -524.29862 97.525817 -17.950434 18.222938 292.30495 -524.29862 0 226400 -524.29874 -524.29874 23.214396 25.127467 32.495493 12.020229 -524.29874 0 226500 -524.29879 -524.29879 0.054743919 0.29970741 -0.10333754 -0.032138118 -524.29879 0 226600 -524.29879 -524.29879 0.043627284 0.1073977 0.013595013 0.0098891448 -524.29879 0 226700 -524.29879 -524.29879 -0.0028914381 -0.00025024304 -0.00068391911 -0.0077401523 -524.29879 0 226800 -524.29879 -524.29879 3.3058102e-05 3.333043e-05 3.4797355e-05 3.1046521e-05 -524.29879 0 226879 -524.29879 -524.29879 -2.0335904e-08 -1.4500637e-08 -1.0663485e-08 -3.5843592e-08 -524.29879 0 Loop time of 0.979187 on 1 procs for 495 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 = -524.298620073 -524.298785417 -524.298785417 Force two-norm initial, final = 0.236437 3.57918e-11 Force max component initial, final = 0.232435 2.85014e-11 Final line search alpha, max atom move = 1 2.85014e-11 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85347 | 0.85347 | 0.85347 | 0.0 | 87.16 Neigh | 0.045143 | 0.045143 | 0.045143 | 0.0 | 4.61 Comm | 0.022867 | 0.022867 | 0.022867 | 0.0 | 2.34 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.05 Other | | 0.05714 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 29 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 226879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226879 -524.30103 -524.30103 56.443539 61.657913 -15.513762 123.18647 -524.30103 0 226900 -524.30104 -524.30104 -1.3486705 0.95051801 -2.1578115 -2.8387181 -524.30104 0 227000 -524.30105 -524.30105 0.02311788 0.091421391 0.031633346 -0.053701097 -524.30105 0 227100 -524.30105 -524.30105 0.39220885 0.61618368 0.53734576 0.023097112 -524.30105 0 227200 -524.30105 -524.30105 0.026291764 0.066963039 0.011179026 0.0007332274 -524.30105 0 227300 -524.30105 -524.30105 0.0015440465 0.00065669705 0.0015682805 0.002407162 -524.30105 0 227359 -524.30105 -524.30105 -0.00028115231 -0.00030450107 -0.00032668652 -0.00021226933 -524.30105 0 Loop time of 0.927194 on 1 procs for 480 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.30102672 -524.301047569 -524.301047569 Force two-norm initial, final = 0.111274 3.99303e-07 Force max component initial, final = 0.0979638 2.59813e-07 Final line search alpha, max atom move = 1 2.59813e-07 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79392 | 0.79392 | 0.79392 | 0.0 | 85.63 Neigh | 0.02611 | 0.02611 | 0.02611 | 0.0 | 2.82 Comm | 0.012055 | 0.012055 | 0.012055 | 0.0 | 1.30 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.05 Other | | 0.09458 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 227359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227359 -524.3143 -524.3143 -0.41082255 59.455193 -43.274638 -17.413023 -524.3143 0 227400 -524.3144 -524.3144 0.16814392 -0.0012977902 0.50414022 0.0015893327 -524.3144 0 227500 -524.3144 -524.3144 0.20181807 0.34080197 0.18884997 0.07580228 -524.3144 0 227600 -524.3144 -524.3144 -0.004626378 -0.005346496 -0.0043705821 -0.0041620558 -524.3144 0 227604 -524.3144 -524.3144 0.003455332 0.0037980165 0.0040036484 0.002564331 -524.3144 0 Loop time of 0.27763 on 1 procs for 245 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 = -524.314304733 -524.314397243 -524.314397243 Force two-norm initial, final = 0.0803671 6.33336e-06 Force max component initial, final = 0.0472834 3.18401e-06 Final line search alpha, max atom move = 1 3.18401e-06 Iterations, force evaluations = 245 490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23151 | 0.23151 | 0.23151 | 0.0 | 83.39 Neigh | 0.021135 | 0.021135 | 0.021135 | 0.0 | 7.61 Comm | 0.0061934 | 0.0061934 | 0.0061934 | 0.0 | 2.23 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.02 Modify | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.07 Other | | 0.01854 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 227604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227604 -524.34147 -524.34147 -140.19098 -145.302 -73.493194 -201.77774 -524.34147 0 227700 -524.34198 -524.34198 -5.1831697 -5.242026 -1.8699106 -8.4375725 -524.34198 0 227800 -524.34198 -524.34198 -1.0139705 -0.11452853 1.1138527 -4.0412355 -524.34198 0 227900 -524.34198 -524.34198 2.6586138 1.9475076 2.1346709 3.8936629 -524.34198 0 228000 -524.34198 -524.34198 0.23974581 0.15792216 0.49489794 0.066417333 -524.34198 0 228100 -524.34198 -524.34198 -0.038897819 0.14657492 0.13273234 -0.39600072 -524.34198 0 228200 -524.34198 -524.34198 0.044320675 0.059085595 0.036114984 0.037761446 -524.34198 0 228253 -524.34198 -524.34198 0.0058096342 0.015276163 0.0048211831 -0.0026684438 -524.34198 0 Loop time of 0.646556 on 1 procs for 649 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 = -524.34147376 -524.34198409 -524.34198409 Force two-norm initial, final = 0.232871 2.6163e-05 Force max component initial, final = 0.160466 1.21475e-05 Final line search alpha, max atom move = 1 1.21475e-05 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55005 | 0.55005 | 0.55005 | 0.0 | 85.07 Neigh | 0.023324 | 0.023324 | 0.023324 | 0.0 | 3.61 Comm | 0.017871 | 0.017871 | 0.017871 | 0.0 | 2.76 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00056052 | 0.00056052 | 0.00056052 | 0.0 | 0.09 Other | | 0.05465 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 228253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228253 -524.38495 -524.38495 -156.81939 -80.51208 -88.432552 -301.51354 -524.38495 0 228300 -524.38586 -524.38586 1.0460698 -14.729277 11.880015 5.9874714 -524.38586 0 228400 -524.38588 -524.38588 0.74079297 0.85705444 0.57751679 0.78780769 -524.38588 0 228500 -524.38588 -524.38588 1.74158 2.4568281 0.037466091 2.7304458 -524.38588 0 228600 -524.38588 -524.38588 0.49285864 0.11576714 1.0818033 0.28100551 -524.38588 0 228668 -524.38588 -524.38588 -0.0022728307 0.049873847 -0.099516967 0.042824628 -524.38588 0 Loop time of 0.827318 on 1 procs for 415 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 = -524.384954839 -524.385882612 -524.385882612 Force two-norm initial, final = 0.293721 0.000104176 Force max component initial, final = 0.239747 7.91155e-05 Final line search alpha, max atom move = 1 7.91155e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66523 | 0.66523 | 0.66523 | 0.0 | 80.41 Neigh | 0.033272 | 0.033272 | 0.033272 | 0.0 | 4.02 Comm | 0.042236 | 0.042236 | 0.042236 | 0.0 | 5.11 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.01 Modify | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.05 Other | | 0.08608 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 228668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228668 -524.44153 -524.44153 -116.30384 89.367793 -93.651693 -344.62761 -524.44153 0 228700 -524.44265 -524.44265 10.528527 11.993107 -3.037084 22.629558 -524.44265 0 228800 -524.44274 -524.44274 -3.5396397 6.9241406 -9.1114487 -8.4316112 -524.44274 0 228900 -524.44275 -524.44275 1.9296145 5.2657488 -0.081290399 0.60438515 -524.44275 0 229000 -524.44275 -524.44275 -2.1827617 -1.8535149 -4.8329544 0.13818409 -524.44275 0 229100 -524.44275 -524.44275 0.0077051306 -0.0020452767 -0.03939787 0.064558538 -524.44275 0 229200 -524.44275 -524.44275 -0.17331182 -0.155945 -0.15961805 -0.20437242 -524.44275 0 229254 -524.44275 -524.44275 -0.032570382 -0.060651143 -0.048590616 0.011530612 -524.44275 0 Loop time of 1.20686 on 1 procs for 586 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 = -524.441534799 -524.442746549 -524.442746549 Force two-norm initial, final = 0.332236 6.30587e-05 Force max component initial, final = 0.273977 4.82062e-05 Final line search alpha, max atom move = 1 4.82062e-05 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0747 | 1.0747 | 1.0747 | 0.0 | 89.05 Neigh | 0.02383 | 0.02383 | 0.02383 | 0.0 | 1.97 Comm | 0.031894 | 0.031894 | 0.031894 | 0.0 | 2.64 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.04 Other | | 0.07579 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 50 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229254 -524.5084 -524.5084 -175.37594 45.374608 -134.03979 -437.46263 -524.5084 0 229300 -524.50996 -524.50996 -59.36039 -100.68886 -39.386473 -38.005833 -524.50996 0 229400 -524.51002 -524.51002 -2.909959 -2.0210635 -2.7674984 -3.9413149 -524.51002 0 229500 -524.51002 -524.51002 -4.9140104 -5.7472039 -2.6141612 -6.380666 -524.51002 0 229600 -524.51002 -524.51002 -1.1079443 -1.0093214 -0.98901081 -1.3255007 -524.51002 0 229700 -524.51002 -524.51002 0.029923508 0.062918764 0.02000571 0.0068460492 -524.51002 0 229731 -524.51002 -524.51002 -0.078170188 -0.089406502 -0.11521175 -0.029892311 -524.51002 0 Loop time of 0.936338 on 1 procs for 477 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 = -524.508402839 -524.510023362 -524.510023362 Force two-norm initial, final = 0.407439 0.00011857 Force max component initial, final = 0.347709 9.15568e-05 Final line search alpha, max atom move = 1 9.15568e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76802 | 0.76802 | 0.76802 | 0.0 | 82.02 Neigh | 0.088124 | 0.088124 | 0.088124 | 0.0 | 9.41 Comm | 0.013829 | 0.013829 | 0.013829 | 0.0 | 1.48 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.04 Other | | 0.06586 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229731 -524.58245 -524.58245 -165.22255 129.44774 -145.99104 -479.12435 -524.58245 0 229800 -524.58395 -524.58395 9.8233904 10.731432 37.576714 -18.837975 -524.58395 0 229900 -524.58402 -524.58402 3.6345263 12.669902 2.0849147 -3.8512379 -524.58402 0 230000 -524.58402 -524.58402 0.13617199 1.164995 -0.95700913 0.20053008 -524.58402 0 230100 -524.58402 -524.58402 1.8766819 0.72439962 2.8582047 2.0474415 -524.58402 0 230191 -524.58402 -524.58402 -0.0078113414 0.035846934 -0.042312138 -0.01696882 -524.58402 0 Loop time of 0.604097 on 1 procs for 460 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 = -524.582446322 -524.584017952 -524.584017952 Force two-norm initial, final = 0.448361 4.62736e-05 Force max component initial, final = 0.38074 3.36191e-05 Final line search alpha, max atom move = 1 3.36191e-05 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47948 | 0.47948 | 0.47948 | 0.0 | 79.37 Neigh | 0.048379 | 0.048379 | 0.048379 | 0.0 | 8.01 Comm | 0.020325 | 0.020325 | 0.020325 | 0.0 | 3.36 Output | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.01 Modify | 0.00042439 | 0.00042439 | 0.00042439 | 0.0 | 0.07 Other | | 0.05543 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 102 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 230191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230191 -524.65503 -524.65503 -84.501689 302.3131 -96.601452 -459.21671 -524.65503 0 230200 -524.65589 -524.65589 -155.83669 -90.217685 -237.1297 -140.16268 -524.65589 0 230300 -524.65628 -524.65628 9.9974701 10.439821 0.44354715 19.109042 -524.65628 0 230400 -524.65629 -524.65629 -0.67490805 1.6241595 -2.8944814 -0.75440224 -524.65629 0 230500 -524.65629 -524.65629 -0.27234868 0.0063354411 -0.45717778 -0.36620371 -524.65629 0 230600 -524.65629 -524.65629 -0.00065140581 -0.0016648296 -0.0008055505 0.00051616269 -524.65629 0 230700 -524.65629 -524.65629 4.0518767e-07 9.282879e-07 -5.8760969e-07 8.7488482e-07 -524.65629 0 230703 -524.65629 -524.65629 4.9058708e-07 4.6360783e-07 5.0161767e-07 5.0653576e-07 -524.65629 0 Loop time of 0.996735 on 1 procs for 512 steps with 116 atoms 52.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.655032627 -524.656291981 -524.656291981 Force two-norm initial, final = 0.469585 7.58703e-10 Force max component initial, final = 0.364852 4.02483e-10 Final line search alpha, max atom move = 1 4.02483e-10 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85139 | 0.85139 | 0.85139 | 0.0 | 85.42 Neigh | 0.040766 | 0.040766 | 0.040766 | 0.0 | 4.09 Comm | 0.04109 | 0.04109 | 0.04109 | 0.0 | 4.12 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 0.05 Other | | 0.06289 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 230703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230703 -524.71704 -524.71704 -89.907272 357.8771 -58.669733 -568.92919 -524.71704 0 230800 -524.71821 -524.71821 -10.004626 -2.5493877 -16.146038 -11.318452 -524.71821 0 230900 -524.71824 -524.71824 -0.20118227 -1.0172314 1.0546873 -0.64100269 -524.71824 0 231000 -524.71824 -524.71824 -0.67422493 -2.2506041 -0.10370187 0.33163118 -524.71824 0 231100 -524.71824 -524.71824 0.013016699 0.12975566 -0.23630699 0.14560143 -524.71824 0 231196 -524.71824 -524.71824 0.00051079409 0.00057745038 0.00018568268 0.00076924919 -524.71824 0 Loop time of 0.88414 on 1 procs for 493 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 = -524.717037017 -524.718236004 -524.718236004 Force two-norm initial, final = 0.55078 1.71451e-06 Force max component initial, final = 0.451956 6.11174e-07 Final line search alpha, max atom move = 1 6.11174e-07 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75951 | 0.75951 | 0.75951 | 0.0 | 85.90 Neigh | 0.050511 | 0.050511 | 0.050511 | 0.0 | 5.71 Comm | 0.031909 | 0.031909 | 0.031909 | 0.0 | 3.61 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.05 Other | | 0.04169 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 231196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231196 -524.76195 -524.76195 -115.61324 321.62827 -54.041573 -614.42641 -524.76195 0 231200 -524.76234 -524.76234 233.95997 497.78561 295.05484 -90.960535 -524.76234 0 231300 -524.76291 -524.76291 4.9460606 7.8562469 5.8424133 1.1395215 -524.76291 0 231400 -524.76292 -524.76292 4.0883729 2.5918148 3.0417624 6.6315416 -524.76292 0 231500 -524.76292 -524.76292 -0.10200246 0.37668691 -0.30531839 -0.37737592 -524.76292 0 231600 -524.76292 -524.76292 -0.0030753919 -0.032185039 0.0076436653 0.015315198 -524.76292 0 231700 -524.76292 -524.76292 0.0073181934 0.01539796 -0.0046336469 0.011190268 -524.76292 0 231703 -524.76292 -524.76292 0.0088019884 -0.0068922169 -0.00040332186 0.033701504 -524.76292 0 Loop time of 0.67078 on 1 procs for 507 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 = -524.761952492 -524.762921659 -524.762921659 Force two-norm initial, final = 0.560107 2.74533e-05 Force max component initial, final = 0.488026 2.67723e-05 Final line search alpha, max atom move = 1 2.67723e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57242 | 0.57242 | 0.57242 | 0.0 | 85.34 Neigh | 0.025943 | 0.025943 | 0.025943 | 0.0 | 3.87 Comm | 0.01456 | 0.01456 | 0.01456 | 0.0 | 2.17 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.01 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.12 Other | | 0.05697 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 231703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231703 -524.78226 -524.78226 -100.80157 217.04771 -96.58457 -422.86785 -524.78226 0 231800 -524.78259 -524.78259 17.910367 -18.230918 46.871659 25.09036 -524.78259 0 231900 -524.7826 -524.7826 0.11324674 0.079587605 0.10566575 0.15448687 -524.7826 0 232000 -524.7826 -524.7826 0.0071799081 0.0077733585 0.010736439 0.0030299269 -524.7826 0 232092 -524.7826 -524.7826 0.000589408 0.0056190033 -0.015061237 0.011210458 -524.7826 0 Loop time of 1.06869 on 1 procs for 389 steps with 116 atoms 43.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.782262869 -524.782596556 -524.782596556 Force two-norm initial, final = 0.387421 1.61827e-05 Force max component initial, final = 0.335822 1.19602e-05 Final line search alpha, max atom move = 1 1.19602e-05 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74336 | 0.74336 | 0.74336 | 0.0 | 69.56 Neigh | 0.1221 | 0.1221 | 0.1221 | 0.0 | 11.43 Comm | 0.04222 | 0.04222 | 0.04222 | 0.0 | 3.95 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.01 Modify | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.04 Other | | 0.1605 | | | 15.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 232092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232092 -524.76997 -524.76997 -52.346825 71.434866 -134.64082 -93.834523 -524.76997 0 232100 -524.77003 -524.77003 15.546805 3.7638297 27.233399 15.643186 -524.77003 0 232195 -524.77003 -524.77003 0.076882276 0.062263122 0.092348255 0.07603545 -524.77003 0 Loop time of 0.27377 on 1 procs for 103 steps with 116 atoms 40.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.769967948 -524.770034769 -524.770034769 Force two-norm initial, final = 0.149921 0.000133583 Force max component initial, final = 0.106914 7.33325e-05 Final line search alpha, max atom move = 1 7.33325e-05 Iterations, force evaluations = 103 206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23771 | 0.23771 | 0.23771 | 0.0 | 86.83 Neigh | 0.0049415 | 0.0049415 | 0.0049415 | 0.0 | 1.80 Comm | 0.019129 | 0.019129 | 0.019129 | 0.0 | 6.99 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.01 Modify | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.05 Other | | 0.01184 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 232195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232195 -524.72247 -524.72247 58.50697 -22.410591 -93.125879 291.05738 -524.72247 0 232200 -524.72296 -524.72296 -53.624999 -95.067799 -46.129806 -19.677393 -524.72296 0 232300 -524.72315 -524.72315 1.8652848 6.3622596 -2.7488582 1.9824529 -524.72315 0 232400 -524.72315 -524.72315 -0.21188912 -0.62904154 -0.78379135 0.77716552 -524.72315 0 232500 -524.72315 -524.72315 -0.19837536 -0.14855125 -0.058418952 -0.38815588 -524.72315 0 232600 -524.72315 -524.72315 -0.0068125937 -0.0067219379 -0.010353181 -0.003362662 -524.72315 0 232607 -524.72315 -524.72315 0.0059698396 -0.0017108366 -0.00080448183 0.020424837 -524.72315 0 Loop time of 0.8577 on 1 procs for 412 steps with 116 atoms 56.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.722472768 -524.723147745 -524.723147745 Force two-norm initial, final = 0.274838 2.34724e-05 Force max component initial, final = 0.231114 1.62173e-05 Final line search alpha, max atom move = 1 1.62173e-05 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72948 | 0.72948 | 0.72948 | 0.0 | 85.05 Neigh | 0.030308 | 0.030308 | 0.030308 | 0.0 | 3.53 Comm | 0.045229 | 0.045229 | 0.045229 | 0.0 | 5.27 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.01 Modify | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.05 Other | | 0.05212 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 232607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232607 -524.64394 -524.64394 167.60531 -94.208557 -30.146178 627.17065 -524.64394 0 232700 -524.64597 -524.64597 1.3954121 -3.2393431 -0.7200911 8.1456706 -524.64597 0 232800 -524.64598 -524.64598 1.9582187 2.4994052 2.9921566 0.38309438 -524.64598 0 232900 -524.64598 -524.64598 1.3951718 -0.42378269 2.4656672 2.1436309 -524.64598 0 233000 -524.64598 -524.64598 -0.16051323 -0.084533948 -0.082439831 -0.31456591 -524.64598 0 233050 -524.64598 -524.64598 -0.007152343 -0.0021017827 0.0011794132 -0.02053466 -524.64598 0 Loop time of 1.13803 on 1 procs for 443 steps with 116 atoms 40.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.6439421 -524.645978481 -524.645978481 Force two-norm initial, final = 0.544168 2.34558e-05 Force max component initial, final = 0.498045 1.63053e-05 Final line search alpha, max atom move = 1 1.63053e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88972 | 0.88972 | 0.88972 | 0.0 | 78.18 Neigh | 0.062609 | 0.062609 | 0.062609 | 0.0 | 5.50 Comm | 0.029463 | 0.029463 | 0.029463 | 0.0 | 2.59 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.0084128 | 0.0084128 | 0.0084128 | 0.0 | 0.74 Other | | 0.1478 | | | 12.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233050 -524.5432 -524.5432 267.9087 -119.24326 37.636424 885.33293 -524.5432 0 233100 -524.54673 -524.54673 85.518192 118.41802 33.260164 104.87639 -524.54673 0 233200 -524.54686 -524.54686 -0.066120163 0.23458875 -0.33449617 -0.098453072 -524.54686 0 233300 -524.54686 -524.54686 0.16335602 0.29546408 0.21764342 -0.023039445 -524.54686 0 233400 -524.54686 -524.54686 0.0096036293 0.0060214835 0.011049904 0.011739501 -524.54686 0 233500 -524.54686 -524.54686 4.7635073e-08 4.4661249e-06 -3.9658886e-06 -3.5733099e-07 -524.54686 0 233533 -524.54686 -524.54686 1.8778164e-06 2.4947537e-06 1.1328104e-06 2.0058851e-06 -524.54686 0 Loop time of 1.27007 on 1 procs for 483 steps with 116 atoms 42.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.54320381 -524.546863161 -524.546863161 Force two-norm initial, final = 0.75836 2.76413e-09 Force max component initial, final = 0.703192 1.98236e-09 Final line search alpha, max atom move = 1 1.98236e-09 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99289 | 0.99289 | 0.99289 | 0.0 | 78.18 Neigh | 0.061843 | 0.061843 | 0.061843 | 0.0 | 4.87 Comm | 0.015826 | 0.015826 | 0.015826 | 0.0 | 1.25 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.04 Other | | 0.1989 | | | 15.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 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 : 233533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233533 -524.43144 -524.43144 360.33403 -80.351846 100.32021 1061.0337 -524.43144 0 233600 -524.43629 -524.43629 -20.406264 -34.882324 -4.7082254 -21.628241 -524.43629 0 233700 -524.43645 -524.43645 2.3064284 2.740865 1.8351299 2.3432901 -524.43645 0 233800 -524.43646 -524.43646 0.075382321 0.55894164 -1.2840391 0.95124447 -524.43646 0 233900 -524.43646 -524.43646 -0.0025933465 -0.0031238719 -0.0021650884 -0.0024910791 -524.43646 0 233912 -524.43646 -524.43646 -0.001496472 0.00066739434 0.00021836044 -0.0053751708 -524.43646 0 Loop time of 1.00503 on 1 procs for 379 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 = -524.431443846 -524.436455194 -524.436455194 Force two-norm initial, final = 0.903107 5.53035e-06 Force max component initial, final = 0.842997 4.27024e-06 Final line search alpha, max atom move = 1 4.27024e-06 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72427 | 0.72427 | 0.72427 | 0.0 | 72.06 Neigh | 0.089118 | 0.089118 | 0.089118 | 0.0 | 8.87 Comm | 0.046695 | 0.046695 | 0.046695 | 0.0 | 4.65 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 0.05 Other | | 0.1444 | | | 14.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233912 -524.31932 -524.31932 429.45878 -8.0125417 154.2435 1142.1454 -524.31932 0 234000 -524.32472 -524.32472 -11.833004 18.345303 -21.307252 -32.537063 -524.32472 0 234100 -524.32478 -524.32478 -1.2820702 -1.8661333 0.84324078 -2.8233182 -524.32478 0 234200 -524.32478 -524.32478 -1.7532844 0.17297775 -4.2662108 -1.16662 -524.32478 0 234300 -524.32478 -524.32478 -1.0532098 -2.3691772 -2.5122658 1.7218138 -524.32478 0 234400 -524.32478 -524.32478 0.01000597 0.01489803 0.12205506 -0.10693518 -524.32478 0 234461 -524.32478 -524.32478 0.013637259 -0.0031143784 0.0023587086 0.041667447 -524.32478 0 Loop time of 1.76341 on 1 procs for 549 steps with 116 atoms 37.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.319321002 -524.324778699 -524.324778699 Force two-norm initial, final = 0.971517 6.84481e-05 Force max component initial, final = 0.907776 3.31163e-05 Final line search alpha, max atom move = 1 3.31163e-05 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4375 | 1.4375 | 1.4375 | 0.0 | 81.52 Neigh | 0.10977 | 0.10977 | 0.10977 | 0.0 | 6.23 Comm | 0.050321 | 0.050321 | 0.050321 | 0.0 | 2.85 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.04 Other | | 0.165 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 234461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234461 -524.21273 -524.21273 316.54419 -143.36868 81.103956 1011.8973 -524.21273 0 234500 -524.21694 -524.21694 35.295346 -7.7097478 71.960472 41.635314 -524.21694 0 234600 -524.21721 -524.21721 -1.4700059 -3.5229944 -1.1373771 0.25035378 -524.21721 0 234700 -524.21722 -524.21722 0.44336758 3.5280127 -4.8686445 2.6707345 -524.21722 0 234800 -524.21722 -524.21722 -0.049941311 0.28306893 -0.39460089 -0.038291967 -524.21722 0 234900 -524.21722 -524.21722 0.020465221 0.0032844792 0.050342661 0.0077685243 -524.21722 0 234924 -524.21722 -524.21722 0.00037493428 0.0061974963 0.0014189997 -0.0064916931 -524.21722 0 Loop time of 1.15957 on 1 procs for 463 steps with 116 atoms 43.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.212730434 -524.21721713 -524.21721713 Force two-norm initial, final = 0.86851 1.53122e-05 Force max component initial, final = 0.804602 5.16147e-06 Final line search alpha, max atom move = 1 5.16147e-06 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0027 | 1.0027 | 1.0027 | 0.0 | 86.48 Neigh | 0.05671 | 0.05671 | 0.05671 | 0.0 | 4.89 Comm | 0.020303 | 0.020303 | 0.020303 | 0.0 | 1.75 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.0004878 | 0.0004878 | 0.0004878 | 0.0 | 0.04 Other | | 0.07923 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 234924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234924 -524.11127 -524.11127 215.31592 -243.21777 7.5048324 881.6607 -524.11127 0 235000 -524.11473 -524.11473 10.327579 16.526425 22.728892 -8.2725809 -524.11473 0 235100 -524.11475 -524.11475 -2.0255655 -3.6594716 -1.546322 -0.87090282 -524.11475 0 235200 -524.11475 -524.11475 -0.90964102 -0.21288382 -1.3845374 -1.1315019 -524.11475 0 235300 -524.11475 -524.11475 0.30536154 0.6347131 0.88260649 -0.60123497 -524.11475 0 235400 -524.11475 -524.11475 -0.11262299 0.054888918 0.074613738 -0.46737161 -524.11475 0 235482 -524.11475 -524.11475 -0.0040448202 0.0089614098 0.029677652 -0.050773522 -524.11475 0 Loop time of 1.36726 on 1 procs for 558 steps with 116 atoms 43.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.111265914 -524.11474918 -524.11474918 Force two-norm initial, final = 0.773884 4.80448e-05 Force max component initial, final = 0.701275 4.03818e-05 Final line search alpha, max atom move = 1 4.03818e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.107 | 1.107 | 1.107 | 0.0 | 80.97 Neigh | 0.064478 | 0.064478 | 0.064478 | 0.0 | 4.72 Comm | 0.026405 | 0.026405 | 0.026405 | 0.0 | 1.93 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.04 Other | | 0.1687 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 235482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235482 -524.01946 -524.01946 190.4948 -158.4696 -59.226163 789.18015 -524.01946 0 235500 -524.02182 -524.02182 -105.65221 196.59025 -388.89588 -124.65102 -524.02182 0 235600 -524.02229 -524.02229 -3.1865743 0.992184 -1.463574 -9.088333 -524.02229 0 235700 -524.02229 -524.02229 -0.18156819 -1.6921047 1.3791243 -0.23172417 -524.02229 0 235799 -524.02229 -524.02229 -0.016277283 0.039613283 0.011625335 -0.10007047 -524.02229 0 Loop time of 0.84095 on 1 procs for 317 steps with 116 atoms 42.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.019459999 -524.022292485 -524.022292485 Force two-norm initial, final = 0.683114 9.4473e-05 Force max component initial, final = 0.627883 7.9612e-05 Final line search alpha, max atom move = 1 7.9612e-05 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67138 | 0.67138 | 0.67138 | 0.0 | 79.84 Neigh | 0.064382 | 0.064382 | 0.064382 | 0.0 | 7.66 Comm | 0.023387 | 0.023387 | 0.023387 | 0.0 | 2.78 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Modify | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.04 Other | | 0.08141 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 235799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235799 -523.94383 -523.94383 202.99324 12.794759 -102.48893 698.67388 -523.94383 0 235800 -523.94391 -523.94391 -186.69516 -189.65964 -220.47063 -149.9552 -523.94391 0 235900 -523.94604 -523.94604 37.129697 18.34127 63.39837 29.649451 -523.94604 0 236000 -523.94606 -523.94606 1.8543577 2.2032411 3.2626002 0.097231673 -523.94606 0 236100 -523.94606 -523.94606 -0.045777827 -0.045768549 -0.13614162 0.044576684 -523.94606 0 236200 -523.94606 -523.94606 -0.01201028 -0.0053967598 -0.023673883 -0.0069601965 -523.94606 0 236221 -523.94606 -523.94606 0.0003071192 0.00012654408 0.00046046726 0.00033434625 -523.94606 0 Loop time of 1.18511 on 1 procs for 422 steps with 116 atoms 39.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.943828175 -523.946055776 -523.946055776 Force two-norm initial, final = 0.596676 1.58127e-06 Force max component initial, final = 0.55602 3.8726e-07 Final line search alpha, max atom move = 1 3.8726e-07 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97824 | 0.97824 | 0.97824 | 0.0 | 82.54 Neigh | 0.097244 | 0.097244 | 0.097244 | 0.0 | 8.21 Comm | 0.043576 | 0.043576 | 0.043576 | 0.0 | 3.68 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.04 Other | | 0.06553 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 236221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236221 -523.88937 -523.88937 228.12569 191.84608 -107.74154 600.27253 -523.88937 0 236300 -523.89098 -523.89098 3.1811148 3.4116366 3.3387072 2.7930005 -523.89098 0 236400 -523.89099 -523.89099 -0.44755171 -0.73476987 -0.1799421 -0.42794317 -523.89099 0 236500 -523.89099 -523.89099 -0.22508056 -0.59992783 0.096490189 -0.17180406 -523.89099 0 236600 -523.89099 -523.89099 0.0030476032 -0.1001757 0.079502193 0.02981632 -523.89099 0 236650 -523.89099 -523.89099 -0.012583645 -2.7382079e-05 -0.0098690683 -0.027854484 -523.89099 0 Loop time of 1.46954 on 1 procs for 429 steps with 116 atoms 32.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.889366109 -523.890993144 -523.890993144 Force two-norm initial, final = 0.534682 2.41673e-05 Force max component initial, final = 0.47784 2.21736e-05 Final line search alpha, max atom move = 1 2.21736e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2578 | 1.2578 | 1.2578 | 0.0 | 85.59 Neigh | 0.080695 | 0.080695 | 0.080695 | 0.0 | 5.49 Comm | 0.030795 | 0.030795 | 0.030795 | 0.0 | 2.10 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.03 Other | | 0.09966 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 57 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 236650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236650 -523.85682 -523.85682 146.93486 107.32634 -89.560294 423.03855 -523.85682 0 236700 -523.85754 -523.85754 -12.004843 -5.710171 -20.828204 -9.4761549 -523.85754 0 236800 -523.85758 -523.85758 0.023792543 -1.8262298 2.6425033 -0.74489583 -523.85758 0 236900 -523.85759 -523.85759 0.62935556 0.7482397 0.40163848 0.7381885 -523.85759 0 237000 -523.85759 -523.85759 -0.061890866 -0.2539988 0.11784268 -0.049516475 -523.85759 0 237081 -523.85759 -523.85759 0.014419313 0.0065347115 0.027372758 0.0093504707 -523.85759 0 Loop time of 1.02433 on 1 procs for 431 steps with 116 atoms 41.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.856823589 -523.857585166 -523.857585166 Force two-norm initial, final = 0.370545 3.07378e-05 Force max component initial, final = 0.336848 2.18011e-05 Final line search alpha, max atom move = 1 2.18011e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74601 | 0.74601 | 0.74601 | 0.0 | 72.83 Neigh | 0.088413 | 0.088413 | 0.088413 | 0.0 | 8.63 Comm | 0.0506 | 0.0506 | 0.0506 | 0.0 | 4.94 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.04 Other | | 0.1388 | | | 13.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 43 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 237081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237081 -523.84093 -523.84093 41.213047 -51.694933 -58.848091 234.18216 -523.84093 0 237100 -523.84108 -523.84108 -8.0489659 -6.0086703 -29.680689 11.542461 -523.84108 0 237200 -523.84112 -523.84112 -0.05016842 0.23161035 0.017485381 -0.39960099 -523.84112 0 237300 -523.84112 -523.84112 0.071536325 -0.24354502 -0.24654484 0.70469883 -523.84112 0 237400 -523.84112 -523.84112 -0.050685536 -0.22074921 -0.51760414 0.58629674 -523.84112 0 237500 -523.84112 -523.84112 -0.0064694848 -0.00047935334 -0.017087928 -0.0018411734 -523.84112 0 237600 -523.84112 -523.84112 -0.00067443815 0.0021103736 -0.0024641161 -0.0016695719 -523.84112 0 237612 -523.84112 -523.84112 0.00014995874 0.00050772796 -0.0032033165 0.0031454648 -523.84112 0 Loop time of 1.10618 on 1 procs for 531 steps with 116 atoms 46.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.840929915 -523.841123563 -523.841123563 Force two-norm initial, final = 0.202405 3.60532e-06 Force max component initial, final = 0.186505 2.55142e-06 Final line search alpha, max atom move = 1 2.55142e-06 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98704 | 0.98704 | 0.98704 | 0.0 | 89.23 Neigh | 0.025748 | 0.025748 | 0.025748 | 0.0 | 2.33 Comm | 0.034476 | 0.034476 | 0.034476 | 0.0 | 3.12 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.05 Other | | 0.05831 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 237612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237612 -523.84003 -523.84003 43.458208 28.470457 -19.317714 121.22188 -523.84003 0 237700 -523.84006 -523.84006 -0.82943419 -0.48109445 -0.82484328 -1.1823648 -523.84006 0 237800 -523.84006 -523.84006 0.065203334 0.10756178 0.10857548 -0.020527257 -523.84006 0 237900 -523.84006 -523.84006 0.00014041075 0.0038631676 -0.0033609969 -8.0938482e-05 -523.84006 0 237928 -523.84006 -523.84006 -0.00072922007 -0.0009000464 -0.00090567762 -0.00038193619 -523.84006 0 Loop time of 0.607186 on 1 procs for 316 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 = -523.84003484 -523.840063528 -523.840063528 Force two-norm initial, final = 0.100985 1.32033e-06 Force max component initial, final = 0.0965501 7.21396e-07 Final line search alpha, max atom move = 1 7.21396e-07 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5042 | 0.5042 | 0.5042 | 0.0 | 83.04 Neigh | 0.019234 | 0.019234 | 0.019234 | 0.0 | 3.17 Comm | 0.021199 | 0.021199 | 0.021199 | 0.0 | 3.49 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.01 Modify | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.05 Other | | 0.0622 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 237928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237928 -523.85443 -523.85443 46.664882 111.76359 21.151853 7.0792047 -523.85443 0 238000 -523.85447 -523.85447 -0.76515991 -0.54109193 -1.023756 -0.73063179 -523.85447 0 238100 -523.85447 -523.85447 0.00049267126 0.0020894271 0.00010038632 -0.00071179961 -523.85447 0 238200 -523.85447 -523.85447 -7.6036707e-05 1.5704036e-05 -7.2849401e-05 -0.00017096476 -523.85447 0 238300 -523.85447 -523.85447 6.0605186e-09 1.4112418e-06 -4.5975865e-07 -9.3330158e-07 -523.85447 0 238380 -523.85447 -523.85447 -8.0206187e-09 -6.5012059e-09 -1.5119314e-08 -2.4413366e-09 -523.85447 0 Loop time of 1.1151 on 1 procs for 452 steps with 116 atoms 43.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.854432099 -523.854468016 -523.854468016 Force two-norm initial, final = 0.0964697 3.06166e-11 Force max component initial, final = 0.0890212 1.20429e-11 Final line search alpha, max atom move = 1 1.20429e-11 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97499 | 0.97499 | 0.97499 | 0.0 | 87.44 Neigh | 0.0028453 | 0.0028453 | 0.0028453 | 0.0 | 0.26 Comm | 0.045186 | 0.045186 | 0.045186 | 0.0 | 4.05 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.01 Modify | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.04 Other | | 0.0915 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 238380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238380 -523.88534 -523.88534 -48.837791 -14.719255 53.069123 -184.86324 -523.88534 0 238400 -523.88565 -523.88565 9.1696122 4.8422174 -21.83844 44.505059 -523.88565 0 238500 -523.88573 -523.88573 -20.554746 -29.480685 -2.098182 -30.08537 -523.88573 0 238600 -523.88573 -523.88573 2.9065656 2.2358224 0.097245758 6.3866286 -523.88573 0 238700 -523.88573 -523.88573 0.23922942 -1.2699433 0.58494579 1.4026857 -523.88573 0 238800 -523.88573 -523.88573 -0.029413789 0.026119698 -0.085219113 -0.029141953 -523.88573 0 238855 -523.88573 -523.88573 0.097767911 0.09642725 0.014276562 0.18259992 -523.88573 0 Loop time of 1.38085 on 1 procs for 475 steps with 116 atoms 39.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.885338044 -523.885733596 -523.885733596 Force two-norm initial, final = 0.176143 0.000178812 Force max component initial, final = 0.147247 0.000145444 Final line search alpha, max atom move = 1 0.000145444 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1388 | 1.1388 | 1.1388 | 0.0 | 82.47 Neigh | 0.096866 | 0.096866 | 0.096866 | 0.0 | 7.01 Comm | 0.046708 | 0.046708 | 0.046708 | 0.0 | 3.38 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.04 Other | | 0.09788 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 100 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 : 238855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238855 -523.93736 -523.93736 -162.10146 -147.62695 67.788331 -406.46576 -523.93736 0 238900 -523.93855 -523.93855 -51.506619 -100.0774 6.8537315 -61.296191 -523.93855 0 239000 -523.93863 -523.93863 3.8062654 3.3157468 2.1636024 5.9394469 -523.93863 0 239100 -523.93864 -523.93864 -0.24332115 -3.4770842 4.5431804 -1.7960597 -523.93864 0 239200 -523.93864 -523.93864 0.5302106 0.98003286 0.33655443 0.2740445 -523.93864 0 239300 -523.93864 -523.93864 0.099284321 -0.014288785 0.21463554 0.09750621 -523.93864 0 239305 -523.93864 -523.93864 -0.0054243366 -0.012002059 0.0014722496 -0.0057432003 -523.93864 0 Loop time of 1.33326 on 1 procs for 450 steps with 116 atoms 36.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.937364076 -523.93863632 -523.93863632 Force two-norm initial, final = 0.377053 1.94215e-05 Force max component initial, final = 0.323718 9.55688e-06 Final line search alpha, max atom move = 1 9.55688e-06 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1144 | 1.1144 | 1.1144 | 0.0 | 83.59 Neigh | 0.096344 | 0.096344 | 0.096344 | 0.0 | 7.23 Comm | 0.055603 | 0.055603 | 0.055603 | 0.0 | 4.17 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 0.03 Other | | 0.06636 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 239305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239305 -524.01136 -524.01136 -171.26284 -10.442588 54.968561 -558.31451 -524.01136 0 239400 -524.01338 -524.01338 -53.581219 -23.557004 -49.325866 -87.860788 -524.01338 0 239500 -524.01339 -524.01339 0.40394371 -4.2780046 -1.0828538 6.5726896 -524.01339 0 239600 -524.01339 -524.01339 0.33256461 1.0072304 0.2440317 -0.25356832 -524.01339 0 239700 -524.01339 -524.01339 -0.061953283 0.24332224 -0.17080876 -0.25837333 -524.01339 0 239800 -524.01339 -524.01339 -0.00084521037 0.0041796951 -0.0022834144 -0.0044319118 -524.01339 0 239816 -524.01339 -524.01339 -0.0038603162 0.0052182271 0.0059287888 -0.022727965 -524.01339 0 Loop time of 0.738033 on 1 procs for 511 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 = -524.011358942 -524.013390677 -524.013390677 Force two-norm initial, final = 0.48237 2.02649e-05 Force max component initial, final = 0.444537 1.80967e-05 Final line search alpha, max atom move = 1 1.80967e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64282 | 0.64282 | 0.64282 | 0.0 | 87.10 Neigh | 0.031269 | 0.031269 | 0.031269 | 0.0 | 4.24 Comm | 0.016033 | 0.016033 | 0.016033 | 0.0 | 2.17 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.07 Other | | 0.04732 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 239816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239816 -524.10264 -524.10264 -184.54216 144.42756 5.5403826 -703.59444 -524.10264 0 239900 -524.10532 -524.10532 -46.868653 -124.08485 21.499279 -38.020387 -524.10532 0 240000 -524.10543 -524.10543 -0.42717083 1.2963539 -0.42502459 -2.1528418 -524.10543 0 240100 -524.10543 -524.10543 1.074176 2.3255268 -0.43755639 1.3345577 -524.10543 0 240200 -524.10543 -524.10543 0.029634177 0.0099031444 0.075697422 0.0033019636 -524.10543 0 240300 -524.10543 -524.10543 0.098247452 0.010259811 0.013163459 0.27131909 -524.10543 0 240333 -524.10543 -524.10543 -0.00085931272 -8.0256685e-05 -0.0025533375 5.5656031e-05 -524.10543 0 Loop time of 1.12311 on 1 procs for 517 steps with 116 atoms 47.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.10263984 -524.105433932 -524.105433932 Force two-norm initial, final = 0.61109 4.75138e-06 Force max component initial, final = 0.560049 2.03182e-06 Final line search alpha, max atom move = 1 2.03182e-06 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92491 | 0.92491 | 0.92491 | 0.0 | 82.35 Neigh | 0.048115 | 0.048115 | 0.048115 | 0.0 | 4.28 Comm | 0.026044 | 0.026044 | 0.026044 | 0.0 | 2.32 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.01 Modify | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.04 Other | | 0.1235 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 240333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240333 -524.20511 -524.20511 -224.8334 226.87992 -50.110013 -851.27012 -524.20511 0 240400 -524.20861 -524.20861 -18.889789 -86.296283 44.021871 -14.394955 -524.20861 0 240500 -524.20869 -524.20869 -1.1308835 -0.37064208 -9.1312763 6.1092677 -524.20869 0 240600 -524.20869 -524.20869 0.012555531 -0.011672364 0.038025152 0.011313806 -524.20869 0 240700 -524.20869 -524.20869 0.0029309968 0.00565776 -0.0014370238 0.004572254 -524.20869 0 240758 -524.20869 -524.20869 4.829335e-05 0.00010476027 -7.2614972e-06 4.7381274e-05 -524.20869 0 Loop time of 1.09978 on 1 procs for 425 steps with 116 atoms 38.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.205105266 -524.208693747 -524.208693747 Force two-norm initial, final = 0.744337 1.04768e-07 Force max component initial, final = 0.677397 8.33267e-08 Final line search alpha, max atom move = 1 8.33267e-08 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89264 | 0.89264 | 0.89264 | 0.0 | 81.16 Neigh | 0.10198 | 0.10198 | 0.10198 | 0.0 | 9.27 Comm | 0.012753 | 0.012753 | 0.012753 | 0.0 | 1.16 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.04 Other | | 0.09192 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 240758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240758 -524.31342 -524.31342 -317.37143 151.46224 -96.193491 -1007.383 -524.31342 0 240800 -524.31737 -524.31737 88.277953 249.4152 84.73576 -69.317103 -524.31737 0 240900 -524.31792 -524.31792 -11.355073 -14.118485 -5.5671672 -14.379567 -524.31792 0 241000 -524.31793 -524.31793 -10.839556 -23.471774 -3.4090483 -5.637846 -524.31793 0 241100 -524.31794 -524.31794 0.0087581338 -0.53173033 0.61308794 -0.05508321 -524.31794 0 241144 -524.31794 -524.31794 0.0023604394 -0.0012122267 -0.017209677 0.025503222 -524.31794 0 Loop time of 0.907447 on 1 procs for 386 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 = -524.313422853 -524.317936457 -524.317936457 Force two-norm initial, final = 0.860196 5.37656e-05 Force max component initial, final = 0.801379 2.02896e-05 Final line search alpha, max atom move = 1 2.02896e-05 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7132 | 0.7132 | 0.7132 | 0.0 | 78.59 Neigh | 0.12049 | 0.12049 | 0.12049 | 0.0 | 13.28 Comm | 0.013869 | 0.013869 | 0.013869 | 0.0 | 1.53 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.01 Modify | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.04 Other | | 0.05945 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 102 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 : 241144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241144 -524.42606 -524.42606 -453.2767 -29.246687 -139.93671 -1190.6467 -524.42606 0 241200 -524.43164 -524.43164 7.3115489 170.52857 -33.053131 -115.54079 -524.43164 0 241300 -524.43187 -524.43187 -1.3290238 0.19418046 -1.3745558 -2.8066961 -524.43187 0 241400 -524.43187 -524.43187 -0.3080537 -0.1624723 -0.38827081 -0.37341799 -524.43187 0 241500 -524.43187 -524.43187 -0.031252703 -0.63869514 0.2928702 0.25206683 -524.43187 0 241600 -524.43187 -524.43187 -0.0003250365 -0.0032286767 0.00050540401 0.0017481632 -524.43187 0 241679 -524.43187 -524.43187 0.0014083216 0.0040076178 -0.00027539925 0.00049274642 -524.43187 0 Loop time of 0.680201 on 1 procs for 535 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 = -524.426064788 -524.4318707 -524.4318707 Force two-norm initial, final = 1.00175 3.38238e-06 Force max component initial, final = 0.946835 3.18523e-06 Final line search alpha, max atom move = 1 3.18523e-06 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56281 | 0.56281 | 0.56281 | 0.0 | 82.74 Neigh | 0.038248 | 0.038248 | 0.038248 | 0.0 | 5.62 Comm | 0.017413 | 0.017413 | 0.017413 | 0.0 | 2.56 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.08 Other | | 0.06112 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241679 -524.54175 -524.54175 -545.46531 -70.624263 -104.26284 -1461.5088 -524.54175 0 241700 -524.54777 -524.54777 -163.27252 -401.84608 42.912405 -130.88388 -524.54777 0 241800 -524.5489 -524.5489 1.4753626 1.4989651 1.4924481 1.4346747 -524.5489 0 241900 -524.54891 -524.54891 -0.92118403 0.2239039 -3.0148251 0.027369104 -524.54891 0 242000 -524.54891 -524.54891 0.43602311 0.81774627 0.11458359 0.37573946 -524.54891 0 242100 -524.54891 -524.54891 0.0013124003 0.0013397894 0.0037838339 -0.0011864226 -524.54891 0 242125 -524.54891 -524.54891 -0.00015092875 0.00020140116 -0.0003030743 -0.00035111311 -524.54891 0 Loop time of 1.1102 on 1 procs for 446 steps with 116 atoms 45.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.54175128 -524.548907776 -524.548907776 Force two-norm initial, final = 1.20876 7.61577e-07 Force max component initial, final = 1.16168 2.79116e-07 Final line search alpha, max atom move = 1 2.79116e-07 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90384 | 0.90384 | 0.90384 | 0.0 | 81.41 Neigh | 0.095717 | 0.095717 | 0.095717 | 0.0 | 8.62 Comm | 0.031524 | 0.031524 | 0.031524 | 0.0 | 2.84 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00047731 | 0.00047731 | 0.00047731 | 0.0 | 0.04 Other | | 0.07854 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 242125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242125 -524.6556 -524.6556 -510.12904 -30.679887 -35.322968 -1464.3843 -524.6556 0 242200 -524.66181 -524.66181 -1.7185463 -20.722668 14.384766 1.1822627 -524.66181 0 242300 -524.66202 -524.66202 4.9710891 3.3322477 4.3041326 7.2768871 -524.66202 0 242400 -524.66202 -524.66202 -2.5331536 1.7689586 -4.314713 -5.0537063 -524.66202 0 242500 -524.66202 -524.66202 0.11605821 -1.1858173 -0.063597535 1.5975895 -524.66202 0 242600 -524.66202 -524.66202 -0.0025822741 0.014682844 -0.028542666 0.0061129991 -524.66202 0 242603 -524.66202 -524.66202 0.002391919 -0.014023691 -0.0015787645 0.022778213 -524.66202 0 Loop time of 1.12783 on 1 procs for 478 steps with 116 atoms 45.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.655602145 -524.662022248 -524.662022248 Force two-norm initial, final = 1.20128 2.18338e-05 Force max component initial, final = 1.16337 1.80988e-05 Final line search alpha, max atom move = 1 1.80988e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86204 | 0.86204 | 0.86204 | 0.0 | 76.43 Neigh | 0.074539 | 0.074539 | 0.074539 | 0.0 | 6.61 Comm | 0.01602 | 0.01602 | 0.01602 | 0.0 | 1.42 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.04 Other | | 0.1747 | | | 15.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 102 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 : 242603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242603 -524.75413 -524.75413 -386.03649 -10.356205 39.046986 -1186.8003 -524.75413 0 242700 -524.75803 -524.75803 13.364842 10.046606 14.751311 15.296608 -524.75803 0 242800 -524.75805 -524.75805 -3.5634323 -1.5067445 -11.508374 2.3248218 -524.75805 0 242900 -524.75805 -524.75805 -0.094592801 0.22495859 0.11239776 -0.62113475 -524.75805 0 243000 -524.75805 -524.75805 0.80181016 1.2087367 0.56187935 0.63481445 -524.75805 0 243100 -524.75805 -524.75805 -0.00017531116 0.00019911252 -0.00081041971 8.5373706e-05 -524.75805 0 243133 -524.75805 -524.75805 0.00064578024 0.00026235114 0.00058383825 0.0010911513 -524.75805 0 Loop time of 1.10898 on 1 procs for 530 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 = -524.754130478 -524.758052889 -524.758052889 Force two-norm initial, final = 0.973394 1.05765e-06 Force max component initial, final = 0.942416 8.66592e-07 Final line search alpha, max atom move = 1 8.66592e-07 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84588 | 0.84588 | 0.84588 | 0.0 | 76.28 Neigh | 0.093868 | 0.093868 | 0.093868 | 0.0 | 8.46 Comm | 0.055103 | 0.055103 | 0.055103 | 0.0 | 4.97 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 0.05 Other | | 0.1135 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 243133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243133 -524.82301 -524.82301 -253.16366 -55.967053 107.67668 -811.20061 -524.82301 0 243200 -524.82469 -524.82469 9.3154314 29.26353 -3.4483116 2.1310762 -524.82469 0 243300 -524.82474 -524.82474 2.6860152 6.1017421 0.59460586 1.3616977 -524.82474 0 243400 -524.82474 -524.82474 -1.1744766 -3.8942482 -0.08632605 0.4571445 -524.82474 0 243500 -524.82474 -524.82474 1.5303224 2.8007587 1.8808136 -0.090604964 -524.82474 0 243600 -524.82474 -524.82474 -0.0098952949 -0.032778927 0.015359583 -0.012266541 -524.82474 0 243640 -524.82474 -524.82474 -0.016998936 -0.0095771226 -0.017252782 -0.024166903 -524.82474 0 Loop time of 1.04428 on 1 procs for 507 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 = -524.823008061 -524.824742961 -524.824742961 Force two-norm initial, final = 0.671856 2.47991e-05 Force max component initial, final = 0.643957 1.91866e-05 Final line search alpha, max atom move = 1 1.91866e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86541 | 0.86541 | 0.86541 | 0.0 | 82.87 Neigh | 0.078756 | 0.078756 | 0.078756 | 0.0 | 7.54 Comm | 0.028064 | 0.028064 | 0.028064 | 0.0 | 2.69 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 0.04 Other | | 0.07145 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 243640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243640 -524.85419 -524.85419 -149.78824 -166.25542 144.20387 -427.31317 -524.85419 0 243700 -524.85462 -524.85462 7.2742614 -15.997591 4.6057473 33.214628 -524.85462 0 243800 -524.85463 -524.85463 -1.9944301 -3.179161 0.1065682 -2.9106976 -524.85463 0 243900 -524.85464 -524.85464 -0.76918319 -0.40608439 -1.9243854 0.02292023 -524.85464 0 244000 -524.85464 -524.85464 -0.00081867097 -0.0032308035 -0.010860923 0.011635713 -524.85464 0 244100 -524.85464 -524.85464 -0.0003705124 -0.00051701235 -0.00024371895 -0.00035080589 -524.85464 0 244108 -524.85464 -524.85464 -0.0065933889 -0.0033149463 -0.011597314 -0.004867907 -524.85464 0 Loop time of 0.991914 on 1 procs for 468 steps with 116 atoms 46.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.854191985 -524.854635136 -524.854635136 Force two-norm initial, final = 0.390275 1.03368e-05 Force max component initial, final = 0.339151 9.20288e-06 Final line search alpha, max atom move = 1 9.20288e-06 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84033 | 0.84033 | 0.84033 | 0.0 | 84.72 Neigh | 0.019675 | 0.019675 | 0.019675 | 0.0 | 1.98 Comm | 0.01325 | 0.01325 | 0.01325 | 0.0 | 1.34 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.0004375 | 0.0004375 | 0.0004375 | 0.0 | 0.04 Other | | 0.1181 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 244108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244108 -524.84693 -524.84693 -123.61806 -365.98801 91.330397 -96.196571 -524.84693 0 244200 -524.84697 -524.84697 -0.0065422661 0.20218577 -0.062268407 -0.15954416 -524.84697 0 244300 -524.84697 -524.84697 -0.015917504 -0.040200722 -0.01348553 0.0059337391 -524.84697 0 244314 -524.84697 -524.84697 -0.0015283143 -0.0088040956 0.00034892046 0.0038702322 -524.84697 0 Loop time of 0.371813 on 1 procs for 206 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 = -524.846932263 -524.846966692 -524.846966692 Force two-norm initial, final = 0.309086 8.01412e-06 Force max component initial, final = 0.290448 6.9874e-06 Final line search alpha, max atom move = 1 6.9874e-06 Iterations, force evaluations = 206 412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34581 | 0.34581 | 0.34581 | 0.0 | 93.01 Neigh | 0.004143 | 0.004143 | 0.004143 | 0.0 | 1.11 Comm | 0.0052879 | 0.0052879 | 0.0052879 | 0.0 | 1.42 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.01 Modify | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.05 Other | | 0.01634 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19551 ave 19551 max 19551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19551 Ave neighs/atom = 168.543 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 244314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244314 -524.80625 -524.80625 -70.785361 -493.9356 63.739087 217.84043 -524.80625 0 244400 -524.80648 -524.80648 -3.922452 -3.8609814 -3.5331492 -4.3732254 -524.80648 0 244500 -524.80648 -524.80648 -2.9750514 -1.4714792 -4.0237638 -3.429911 -524.80648 0 244600 -524.80648 -524.80648 -1.8525912 -1.1325972 -1.583775 -2.8414016 -524.80648 0 244700 -524.80648 -524.80648 -0.20041725 -0.94523887 1.0189944 -0.67500725 -524.80648 0 244800 -524.80648 -524.80648 0.0012534006 0.023900098 -0.0057173141 -0.014422582 -524.80648 0 244865 -524.80648 -524.80648 -0.00017304063 -0.00026415048 -0.00029103591 3.606448e-05 -524.80648 0 Loop time of 1.11827 on 1 procs for 551 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 = -524.806246723 -524.806481725 -524.806481725 Force two-norm initial, final = 0.436318 1.21311e-06 Force max component initial, final = 0.39196 2.78567e-07 Final line search alpha, max atom move = 1 2.78567e-07 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0103 | 1.0103 | 1.0103 | 0.0 | 90.35 Neigh | 0.026468 | 0.026468 | 0.026468 | 0.0 | 2.37 Comm | 0.014962 | 0.014962 | 0.014962 | 0.0 | 1.34 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.05 Other | | 0.06587 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 244865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244865 -524.7395 -524.7395 40.21342 -492.30385 98.374932 514.56918 -524.7395 0 244900 -524.74034 -524.74034 -18.947036 -29.29252 6.7409896 -34.289577 -524.74034 0 245000 -524.74044 -524.74044 -1.6597398 -1.0759924 -2.0468775 -1.8563495 -524.74044 0 245100 -524.74044 -524.74044 -0.48547537 -0.13755364 0.23257409 -1.5514466 -524.74044 0 245200 -524.74044 -524.74044 0.20183939 0.082935736 0.23830983 0.2842726 -524.74044 0 245300 -524.74044 -524.74044 0.014045687 0.28983226 -0.084610057 -0.16308514 -524.74044 0 245400 -524.74044 -524.74044 -0.00079110479 -0.00034428201 -0.0008571527 -0.0011718797 -524.74044 0 245473 -524.74044 -524.74044 9.5831743e-05 0.00011979304 9.8366224e-05 6.9335968e-05 -524.74044 0 Loop time of 1.2045 on 1 procs for 608 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 = -524.73950276 -524.740437017 -524.740437017 Force two-norm initial, final = 0.586264 1.80319e-07 Force max component initial, final = 0.408325 9.5086e-08 Final line search alpha, max atom move = 1 9.5086e-08 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0207 | 1.0207 | 1.0207 | 0.0 | 84.74 Neigh | 0.079466 | 0.079466 | 0.079466 | 0.0 | 6.60 Comm | 0.017434 | 0.017434 | 0.017434 | 0.0 | 1.45 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.01619 | 0.01619 | 0.01619 | 0.0 | 1.34 Other | | 0.07065 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 245473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245473 -524.67541 -524.67541 351.1184 153.73734 83.538538 816.07931 -524.67541 0 245500 -524.67713 -524.67713 20.216415 -25.498682 55.582326 30.565601 -524.67713 0 245600 -524.67731 -524.67731 -1.1296069 -1.1351096 -1.1112202 -1.142491 -524.67731 0 245700 -524.67731 -524.67731 0.024898492 0.10619935 -0.18229608 0.15079221 -524.67731 0 245745 -524.67731 -524.67731 0.0080731308 0.031528512 0.051305049 -0.058614169 -524.67731 0 Loop time of 0.550419 on 1 procs for 272 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 = -524.675405979 -524.677310464 -524.677310464 Force two-norm initial, final = 0.688031 8.09221e-05 Force max component initial, final = 0.64762 4.6514e-05 Final line search alpha, max atom move = 1 4.6514e-05 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46839 | 0.46839 | 0.46839 | 0.0 | 85.10 Neigh | 0.034641 | 0.034641 | 0.034641 | 0.0 | 6.29 Comm | 0.024407 | 0.024407 | 0.024407 | 0.0 | 4.43 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.01 Modify | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.05 Other | | 0.02263 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 245745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245745 -524.58449 -524.58449 211.43704 -351.24955 131.03719 854.52349 -524.58449 0 245800 -524.58689 -524.58689 -55.255866 -11.871643 -77.224617 -76.671338 -524.58689 0 245900 -524.58696 -524.58696 -4.7247136 -5.4230396 -3.1494952 -5.6016059 -524.58696 0 246000 -524.58696 -524.58696 0.052180475 -0.17382591 0.014510061 0.31585728 -524.58696 0 246100 -524.58696 -524.58696 0.0030203561 0.0030931252 0.0029869775 0.0029809656 -524.58696 0 246109 -524.58696 -524.58696 -0.0016181321 -0.023817299 0.026309756 -0.0073468532 -524.58696 0 Loop time of 0.762296 on 1 procs for 364 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 = -524.584487175 -524.586957262 -524.586957262 Force two-norm initial, final = 0.7717 2.93444e-05 Force max component initial, final = 0.678303 2.08873e-05 Final line search alpha, max atom move = 1 2.08873e-05 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57859 | 0.57859 | 0.57859 | 0.0 | 75.90 Neigh | 0.063977 | 0.063977 | 0.063977 | 0.0 | 8.39 Comm | 0.011773 | 0.011773 | 0.011773 | 0.0 | 1.54 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.05 Other | | 0.1075 | | | 14.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 246109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246109 -524.49234 -524.49234 337.26577 -167.12286 172.28613 1006.6341 -524.49234 0 246200 -524.49569 -524.49569 -1.7225354 -12.863851 -13.767536 21.463781 -524.49569 0 246300 -524.49571 -524.49571 0.43133796 0.85625518 -7.2032428 7.6410015 -524.49571 0 246400 -524.49571 -524.49571 -0.74127461 -0.85384996 0.48967607 -1.8596499 -524.49571 0 246500 -524.49571 -524.49571 1.0687945 1.1471155 0.80822187 1.2510462 -524.49571 0 246600 -524.49571 -524.49571 0.41012275 0.515219 0.64839031 0.06675893 -524.49571 0 246700 -524.49571 -524.49571 -0.011201417 0.027578348 0.12220079 -0.18338339 -524.49571 0 246800 -524.49571 -524.49571 -0.33522984 -0.45640846 -0.51671666 -0.032564401 -524.49571 0 246900 -524.49571 -524.49571 0.00067992889 -0.013464516 0.0070879201 0.0084163822 -524.49571 0 246935 -524.49571 -524.49571 0.00299001 -0.010882672 -0.0077566803 0.027609382 -524.49571 0 Loop time of 1.63152 on 1 procs for 826 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 = -524.492335362 -524.495709879 -524.495709879 Force two-norm initial, final = 0.857809 2.52232e-05 Force max component initial, final = 0.799211 2.19188e-05 Final line search alpha, max atom move = 1 2.19188e-05 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3227 | 1.3227 | 1.3227 | 0.0 | 81.07 Neigh | 0.13105 | 0.13105 | 0.13105 | 0.0 | 8.03 Comm | 0.090109 | 0.090109 | 0.090109 | 0.0 | 5.52 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.05 Other | | 0.08673 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 69 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 : 246935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246935 -524.40934 -524.40934 390.79897 -61.82644 175.59118 1058.6322 -524.40934 0 247000 -524.41286 -524.41286 -4.2912469 -5.565094 1.149849 -8.4584958 -524.41286 0 247100 -524.41296 -524.41296 0.054705875 -1.1799044 4.8270775 -3.4830555 -524.41296 0 247200 -524.41296 -524.41296 1.628735 1.9555796 0.022703013 2.9079224 -524.41296 0 247300 -524.41297 -524.41297 0.015973812 0.011777241 -0.030112317 0.066256511 -524.41297 0 247400 -524.41297 -524.41297 0.0010671465 0.0013672084 0.00063357796 0.0012006531 -524.41297 0 247406 -524.41297 -524.41297 0.0012320892 -0.0014182585 0.0030121199 0.0021024062 -524.41297 0 Loop time of 0.957646 on 1 procs for 471 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 = -524.409340319 -524.412965009 -524.412965009 Force two-norm initial, final = 0.888651 3.2367e-06 Force max component initial, final = 0.84076 2.39306e-06 Final line search alpha, max atom move = 1 2.39306e-06 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82969 | 0.82969 | 0.82969 | 0.0 | 86.64 Neigh | 0.023577 | 0.023577 | 0.023577 | 0.0 | 2.46 Comm | 0.014003 | 0.014003 | 0.014003 | 0.0 | 1.46 Output | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.01 Modify | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.05 Other | | 0.08985 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 247406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247406 -524.33934 -524.33934 340.20916 -99.249594 126.14595 993.73112 -524.33934 0 247500 -524.34239 -524.34239 31.9991 4.3783508 45.828843 45.790105 -524.34239 0 247600 -524.3424 -524.3424 1.5040526 -2.6445939 -0.52033662 7.6770884 -524.3424 0 247700 -524.3424 -524.3424 -1.1056201 -1.3780215 0.33703974 -2.2758785 -524.3424 0 247800 -524.3424 -524.3424 2.4399497 3.9486107 3.5708895 -0.1996509 -524.3424 0 247900 -524.3424 -524.3424 0.093889534 -0.39426614 0.74725789 -0.071323146 -524.3424 0 248000 -524.3424 -524.3424 0.0011464926 -0.012669305 0.025275585 -0.0091668026 -524.3424 0 248025 -524.3424 -524.3424 -0.00098254327 -0.0015839162 -0.00035947179 -0.0010042418 -524.3424 0 Loop time of 1.29569 on 1 procs for 619 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.339338116 -524.34239792 -524.34239792 Force two-norm initial, final = 0.828968 3.67801e-06 Force max component initial, final = 0.789506 1.25888e-06 Final line search alpha, max atom move = 1 1.25888e-06 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0905 | 1.0905 | 1.0905 | 0.0 | 84.16 Neigh | 0.09018 | 0.09018 | 0.09018 | 0.0 | 6.96 Comm | 0.031481 | 0.031481 | 0.031481 | 0.0 | 2.43 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.04 Other | | 0.08287 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248025 -524.28472 -524.28472 392.24488 116.48601 123.20954 937.03911 -524.28472 0 248100 -524.28725 -524.28725 -26.843919 -13.008321 -25.870267 -41.653171 -524.28725 0 248200 -524.2873 -524.2873 0.041511224 -0.45407306 1.4349875 -0.8563808 -524.2873 0 248300 -524.2873 -524.2873 0.65188644 0.6722767 1.8836842 -0.60030161 -524.2873 0 248400 -524.2873 -524.2873 0.30541363 0.55711588 1.1856344 -0.8265094 -524.2873 0 248500 -524.2873 -524.2873 0.002308014 -0.015294496 0.01698424 0.005234298 -524.2873 0 248600 -524.2873 -524.2873 -1.3389198e-06 1.4239107e-06 5.2788446e-07 -5.9685546e-06 -524.2873 0 248669 -524.2873 -524.2873 9.1873181e-07 8.7778644e-06 -1.3279649e-05 7.2579796e-06 -524.2873 0 Loop time of 1.34734 on 1 procs for 644 steps with 116 atoms 47.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.284721172 -524.287299996 -524.287299996 Force two-norm initial, final = 0.781603 1.40436e-08 Force max component initial, final = 0.744702 1.05581e-08 Final line search alpha, max atom move = 1 1.05581e-08 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0589 | 1.0589 | 1.0589 | 0.0 | 78.60 Neigh | 0.032019 | 0.032019 | 0.032019 | 0.0 | 2.38 Comm | 0.053509 | 0.053509 | 0.053509 | 0.0 | 3.97 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00059462 | 0.00059462 | 0.00059462 | 0.0 | 0.04 Other | | 0.2022 | | | 15.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 248669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248669 -524.24953 -524.24953 343.50958 219.2935 76.300149 734.93508 -524.24953 0 248700 -524.25096 -524.25096 134.7447 185.78747 58.000932 160.4457 -524.25096 0 248800 -524.25114 -524.25114 4.8719156 2.6720357 6.5096707 5.4340404 -524.25114 0 248900 -524.25114 -524.25114 4.0541404 4.3955721 3.6465668 4.1202823 -524.25114 0 249000 -524.25114 -524.25114 -0.21818779 -0.43995704 0.21439083 -0.42899717 -524.25114 0 249100 -524.25114 -524.25114 -0.00087961503 -0.0028615275 -0.0002037462 0.00042642864 -524.25114 0 249146 -524.25114 -524.25114 -0.0012585236 0.0035927112 -0.0042760319 -0.0030922502 -524.25114 0 Loop time of 0.986055 on 1 procs for 477 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 = -524.24952624 -524.251136768 -524.251136768 Force two-norm initial, final = 0.63147 5.13691e-06 Force max component initial, final = 0.584296 3.40076e-06 Final line search alpha, max atom move = 1 3.40076e-06 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84372 | 0.84372 | 0.84372 | 0.0 | 85.56 Neigh | 0.027228 | 0.027228 | 0.027228 | 0.0 | 2.76 Comm | 0.028728 | 0.028728 | 0.028728 | 0.0 | 2.91 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 0.05 Other | | 0.08578 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 249146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249146 -524.23042 -524.23042 163.19442 15.5964 38.955247 435.03161 -524.23042 0 249200 -524.2309 -524.2309 2.8623602 -6.6268774 15.726496 -0.51253756 -524.2309 0 249300 -524.23092 -524.23092 3.277789 3.2211706 5.2231167 1.3890797 -524.23092 0 249400 -524.23092 -524.23092 0.072345217 0.047848841 0.1026418 0.066545004 -524.23092 0 249403 -524.23092 -524.23092 0.028092006 0.023687015 0.010138335 0.050450668 -524.23092 0 Loop time of 0.543247 on 1 procs for 257 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 = -524.230423111 -524.230922587 -524.230922587 Force two-norm initial, final = 0.35755 5.95584e-05 Force max component initial, final = 0.345967 4.0121e-05 Final line search alpha, max atom move = 1 4.0121e-05 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38458 | 0.38458 | 0.38458 | 0.0 | 70.79 Neigh | 0.032316 | 0.032316 | 0.032316 | 0.0 | 5.95 Comm | 0.042973 | 0.042973 | 0.042973 | 0.0 | 7.91 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.01 Modify | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.04 Other | | 0.08309 | | | 15.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 249403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249403 -524.22235 -524.22235 72.447983 -18.998345 4.6288914 231.7134 -524.22235 0 249500 -524.22246 -524.22246 -1.0748375 -4.4362667 -1.659606 2.8713603 -524.22246 0 249600 -524.22246 -524.22246 -0.1607805 3.5779384 -0.78001717 -3.2802627 -524.22246 0 249700 -524.22246 -524.22246 0.017693899 0.6946018 0.32611031 -0.96763041 -524.22246 0 249800 -524.22246 -524.22246 0.039839567 -0.079098439 0.26171509 -0.06309795 -524.22246 0 249854 -524.22246 -524.22246 0.0093779378 0.016913771 0.008930346 0.0022896968 -524.22246 0 Loop time of 1.08548 on 1 procs for 451 steps with 116 atoms 41.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.222351655 -524.222463287 -524.222463287 Force two-norm initial, final = 0.187861 1.56288e-05 Force max component initial, final = 0.1843 1.34539e-05 Final line search alpha, max atom move = 1 1.34539e-05 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91618 | 0.91618 | 0.91618 | 0.0 | 84.40 Neigh | 0.022012 | 0.022012 | 0.022012 | 0.0 | 2.03 Comm | 0.02499 | 0.02499 | 0.02499 | 0.0 | 2.30 Output | 0.0049448 | 0.0049448 | 0.0049448 | 0.0 | 0.46 Modify | 0.00043535 | 0.00043535 | 0.00043535 | 0.0 | 0.04 Other | | 0.1169 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 249854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249854 -524.2255 -524.2255 49.93527 63.015051 -17.723245 104.514 -524.2255 0 249900 -524.22552 -524.22552 1.6366357 1.0644012 1.2652397 2.5802662 -524.22552 0 250000 -524.22552 -524.22552 1.1667987 1.4304286 0.95812285 1.1118447 -524.22552 0 250100 -524.22552 -524.22552 1.4585485 0.84720566 1.2365701 2.2918696 -524.22552 0 250200 -524.22552 -524.22552 0.56794797 0.49157568 0.71624853 0.49601971 -524.22552 0 250300 -524.22552 -524.22552 -0.17032396 -0.12315111 -0.16876474 -0.21905604 -524.22552 0 250400 -524.22552 -524.22552 -0.14077383 -0.12452718 -0.14749591 -0.15029841 -524.22552 0 250500 -524.22552 -524.22552 -0.070798276 -0.070243037 -0.053113663 -0.089038127 -524.22552 0 250600 -524.22552 -524.22552 -7.6938477e-05 -0.00032625781 0.00037920018 -0.0002837578 -524.22552 0 250601 -524.22552 -524.22552 0.0053823278 0.014186845 -0.0039809018 0.0059410403 -524.22552 0 Loop time of 1.49471 on 1 procs for 747 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 = -524.225501415 -524.225518231 -524.225518231 Force two-norm initial, final = 0.0993056 1.28119e-05 Force max component initial, final = 0.0831339 1.12849e-05 Final line search alpha, max atom move = 1 1.12849e-05 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3384 | 1.3384 | 1.3384 | 0.0 | 89.54 Neigh | 0.004108 | 0.004108 | 0.004108 | 0.0 | 0.27 Comm | 0.031154 | 0.031154 | 0.031154 | 0.0 | 2.08 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.01 Modify | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 0.05 Other | | 0.1201 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 250601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250601 -524.24026 -524.24026 -6.5498523 54.343582 -39.312777 -34.680362 -524.24026 0 250700 -524.24037 -524.24037 0.54881172 0.70103751 0.31310746 0.63229018 -524.24037 0 250800 -524.24037 -524.24037 0.056746983 0.031703671 0.086569624 0.051967655 -524.24037 0 250840 -524.24037 -524.24037 -0.004770707 -0.0021017351 -0.0031300559 -0.0090803302 -524.24037 0 Loop time of 0.323067 on 1 procs for 239 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 = -524.240257763 -524.240365661 -524.240365661 Force two-norm initial, final = 0.0822919 9.15197e-06 Force max component initial, final = 0.0432281 7.22301e-06 Final line search alpha, max atom move = 1 7.22301e-06 Iterations, force evaluations = 239 478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28965 | 0.28965 | 0.28965 | 0.0 | 89.66 Neigh | 0.0067554 | 0.0067554 | 0.0067554 | 0.0 | 2.09 Comm | 0.0064583 | 0.0064583 | 0.0064583 | 0.0 | 2.00 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.01 Modify | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.07 Other | | 0.01993 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 250840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250840 -524.26984 -524.26984 -146.25425 -150.18044 -62.882575 -225.69973 -524.26984 0 250900 -524.27041 -524.27041 -9.319279 -27.440753 -0.90254886 0.38546528 -524.27041 0 251000 -524.27042 -524.27042 -3.0363351 -1.6165104 -4.4425055 -3.0499895 -524.27042 0 251100 -524.27042 -524.27042 -0.89854068 -2.674175 0.21425594 -0.23570295 -524.27042 0 251200 -524.27042 -524.27042 -6.3480975 -4.6591696 -3.7729048 -10.612218 -524.27042 0 251300 -524.27042 -524.27042 0.026752806 0.035434328 0.023470369 0.02135372 -524.27042 0 251400 -524.27042 -524.27042 7.7453558e-05 8.2257821e-05 8.0158268e-05 6.9944586e-05 -524.27042 0 251441 -524.27042 -524.27042 -9.5025139e-07 2.3033994e-05 -8.9336093e-06 -1.6951139e-05 -524.27042 0 Loop time of 1.53004 on 1 procs for 601 steps with 116 atoms 40.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.269840334 -524.270418735 -524.270418735 Force two-norm initial, final = 0.248369 2.79526e-08 Force max component initial, final = 0.17953 1.83203e-08 Final line search alpha, max atom move = 1 1.83203e-08 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3025 | 1.3025 | 1.3025 | 0.0 | 85.13 Neigh | 0.019159 | 0.019159 | 0.019159 | 0.0 | 1.25 Comm | 0.017459 | 0.017459 | 0.017459 | 0.0 | 1.14 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.04 Other | | 0.1902 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 251441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251441 -524.31683 -524.31683 -161.55952 -78.435093 -73.101736 -333.14174 -524.31683 0 251500 -524.31783 -524.31783 -11.954999 -11.537707 -9.3822167 -14.945072 -524.31783 0 251600 -524.31786 -524.31786 3.3355861 6.1000029 9.0065577 -5.0998022 -524.31786 0 251700 -524.31786 -524.31786 0.16881433 0.71518328 -0.12754203 -0.081198252 -524.31786 0 251800 -524.31786 -524.31786 0.030165241 -0.19200177 -0.11240675 0.39490424 -524.31786 0 251900 -524.31786 -524.31786 -0.0003333283 -0.0010207705 -0.0008604173 0.0008812029 -524.31786 0 251918 -524.31786 -524.31786 0.0043304191 -0.0025670503 0.0032368928 0.012321415 -524.31786 0 Loop time of 1.17306 on 1 procs for 477 steps with 116 atoms 45.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.316827483 -524.317861532 -524.317861532 Force two-norm initial, final = 0.314412 1.08472e-05 Force max component initial, final = 0.264951 9.79911e-06 Final line search alpha, max atom move = 1 9.79911e-06 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90305 | 0.90305 | 0.90305 | 0.0 | 76.98 Neigh | 0.070686 | 0.070686 | 0.070686 | 0.0 | 6.03 Comm | 0.041018 | 0.041018 | 0.041018 | 0.0 | 3.50 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.04 Other | | 0.1577 | | | 13.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 60 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 : 251918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251918 -524.37793 -524.37793 -111.20756 124.93633 -75.233595 -383.32542 -524.37793 0 252000 -524.37921 -524.37921 -13.110177 1.0113319 -10.272301 -30.069563 -524.37921 0 252100 -524.37923 -524.37923 -1.0871832 0.91992717 -0.061224829 -4.1202521 -524.37923 0 252200 -524.37923 -524.37923 -1.5171194 -1.743242 -3.4850137 0.6768977 -524.37923 0 252300 -524.37923 -524.37923 0.13605693 0.68720746 -0.68194204 0.40290537 -524.37923 0 252400 -524.37923 -524.37923 0.0024266367 0.011471616 -0.0085609386 0.0043692322 -524.37923 0 252413 -524.37923 -524.37923 -0.0089124602 0.0058125372 -0.02794152 -0.0046083982 -524.37923 0 Loop time of 1.10816 on 1 procs for 495 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 = -524.377934984 -524.379230406 -524.379230406 Force two-norm initial, final = 0.364194 2.31852e-05 Force max component initial, final = 0.304803 2.22141e-05 Final line search alpha, max atom move = 1 2.22141e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96539 | 0.96539 | 0.96539 | 0.0 | 87.12 Neigh | 0.042354 | 0.042354 | 0.042354 | 0.0 | 3.82 Comm | 0.018248 | 0.018248 | 0.018248 | 0.0 | 1.65 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.05 Other | | 0.08153 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 252413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252413 -524.44927 -524.44927 -151.73368 117.60369 -99.282321 -473.52241 -524.44927 0 252500 -524.45102 -524.45102 -7.1483135 6.6169987 2.3913425 -30.453282 -524.45102 0 252600 -524.45106 -524.45106 -1.6712102 -0.27900086 -1.4160958 -3.318534 -524.45106 0 252700 -524.45106 -524.45106 1.4259769 -2.4505261 3.8401154 2.8883414 -524.45106 0 252800 -524.45107 -524.45107 -0.030942193 0.030741053 -0.15114059 0.027572958 -524.45107 0 252878 -524.45107 -524.45107 0.0011070258 0.00075963364 0.0014790387 0.0010824051 -524.45107 0 Loop time of 1.06434 on 1 procs for 465 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.449265778 -524.451065177 -524.451065177 Force two-norm initial, final = 0.43696 2.04149e-06 Force max component initial, final = 0.376454 1.17559e-06 Final line search alpha, max atom move = 1 1.17559e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87759 | 0.87759 | 0.87759 | 0.0 | 82.45 Neigh | 0.076081 | 0.076081 | 0.076081 | 0.0 | 7.15 Comm | 0.030516 | 0.030516 | 0.030516 | 0.0 | 2.87 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.05 Other | | 0.07954 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 252878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252878 -524.52915 -524.52915 -171.41316 137.48139 -110.86462 -540.85625 -524.52915 0 252900 -524.53081 -524.53081 15.168304 133.65305 -25.02685 -63.12129 -524.53081 0 253000 -524.53107 -524.53107 26.913048 24.456698 20.727566 35.554879 -524.53107 0 253100 -524.53108 -524.53108 0.9711748 -1.8017066 1.1421239 3.5731071 -524.53108 0 253200 -524.53108 -524.53108 1.1385434 0.78326205 2.4172902 0.21507794 -524.53108 0 253300 -524.53108 -524.53108 -0.011228183 -0.0046794037 0.011559072 -0.040564216 -524.53108 0 253400 -524.53108 -524.53108 -0.00012106858 -0.00051575434 -0.00069793356 0.00085048216 -524.53108 0 253486 -524.53108 -524.53108 4.28517e-06 6.0718222e-06 -2.1371318e-05 2.8155006e-05 -524.53108 0 Loop time of 1.36753 on 1 procs for 608 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 = -524.529145331 -524.531081594 -524.531081594 Force two-norm initial, final = 0.492078 5.53646e-08 Force max component initial, final = 0.429878 2.2379e-08 Final line search alpha, max atom move = 1 2.2379e-08 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1304 | 1.1304 | 1.1304 | 0.0 | 82.66 Neigh | 0.094205 | 0.094205 | 0.094205 | 0.0 | 6.89 Comm | 0.047621 | 0.047621 | 0.047621 | 0.0 | 3.48 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.05 Other | | 0.09454 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 253486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253486 -524.61035 -524.61035 -130.45736 264.69101 -91.5696 -564.4935 -524.61035 0 253500 -524.61165 -524.61165 68.746157 117.75488 42.784026 45.699568 -524.61165 0 253600 -524.61202 -524.61202 -2.2311399 -0.72671642 -6.5600991 0.5933959 -524.61202 0 253700 -524.61203 -524.61203 2.7805039 0.98450904 4.0504133 3.3065894 -524.61203 0 253800 -524.61203 -524.61203 0.560614 -0.1574165 1.1788668 0.6603917 -524.61203 0 253900 -524.61203 -524.61203 0.08076209 0.50321293 -0.59405051 0.33312385 -524.61203 0 254000 -524.61203 -524.61203 0.0024316739 0.00049081248 0.00034308085 0.0064611283 -524.61203 0 254083 -524.61203 -524.61203 -0.0003413251 0.00031633565 -0.00017805783 -0.0011622531 -524.61203 0 Loop time of 1.03577 on 1 procs for 597 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 = -524.610345733 -524.612030559 -524.612030559 Force two-norm initial, final = 0.531331 1.01756e-06 Force max component initial, final = 0.448572 9.23669e-07 Final line search alpha, max atom move = 1 9.23669e-07 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87399 | 0.87399 | 0.87399 | 0.0 | 84.38 Neigh | 0.051338 | 0.051338 | 0.051338 | 0.0 | 4.96 Comm | 0.017965 | 0.017965 | 0.017965 | 0.0 | 1.73 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.05 Other | | 0.0918 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 62 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 254083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254083 -524.68368 -524.68368 -147.57305 314.97507 -63.531466 -694.16276 -524.68368 0 254100 -524.68511 -524.68511 17.992051 24.657349 6.0955717 23.223232 -524.68511 0 254200 -524.68548 -524.68548 5.7675993 5.8140234 9.5944828 1.8942918 -524.68548 0 254300 -524.68548 -524.68548 1.0073966 1.8015436 -0.029468993 1.2501152 -524.68548 0 254400 -524.68548 -524.68548 0.078027755 -0.8957423 1.2170752 -0.087249597 -524.68548 0 254500 -524.68548 -524.68548 -0.052955043 -0.075714173 -0.042644156 -0.0405068 -524.68548 0 254596 -524.68548 -524.68548 -0.0053987127 -0.0083099893 -0.012282624 0.0043964757 -524.68548 0 Loop time of 1.25399 on 1 procs for 513 steps with 116 atoms 43.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.683677081 -524.685478148 -524.685478148 Force two-norm initial, final = 0.627813 2.70026e-05 Force max component initial, final = 0.551521 9.75709e-06 Final line search alpha, max atom move = 1 9.75709e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0697 | 1.0697 | 1.0697 | 0.0 | 85.30 Neigh | 0.070366 | 0.070366 | 0.070366 | 0.0 | 5.61 Comm | 0.015552 | 0.015552 | 0.015552 | 0.0 | 1.24 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.04 Other | | 0.09773 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 254596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254596 -524.74221 -524.74221 -205.37422 250.09269 -91.25908 -774.95628 -524.74221 0 254600 -524.74284 -524.74284 -468.04837 -463.57865 -14.850981 -925.71548 -524.74284 0 254700 -524.74385 -524.74385 4.8828857 0.70282234 16.951681 -3.0058466 -524.74385 0 254800 -524.74386 -524.74386 -0.19511484 -4.0212499 0.85786278 2.5780426 -524.74386 0 254900 -524.74386 -524.74386 -0.42213749 -0.56357166 -0.21647726 -0.48636356 -524.74386 0 255000 -524.74386 -524.74386 -0.0015385316 -0.0012824667 -0.0018630336 -0.0014700945 -524.74386 0 255100 -524.74386 -524.74386 3.1035386e-08 1.9443034e-08 8.669494e-09 6.499363e-08 -524.74386 0 255174 -524.74386 -524.74386 5.4509202e-08 -8.573929e-08 7.172673e-08 1.7754017e-07 -524.74386 0 Loop time of 1.29463 on 1 procs for 578 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 = -524.742207551 -524.743862414 -524.743862414 Force two-norm initial, final = 0.663925 1.67115e-10 Force max component initial, final = 0.615586 1.41049e-10 Final line search alpha, max atom move = 1 1.41049e-10 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0156 | 1.0156 | 1.0156 | 0.0 | 78.44 Neigh | 0.077952 | 0.077952 | 0.077952 | 0.0 | 6.02 Comm | 0.054609 | 0.054609 | 0.054609 | 0.0 | 4.22 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 0.05 Other | | 0.1458 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 76 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 255174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255174 -524.77701 -524.77701 -196.23361 139.44428 -138.31281 -589.8323 -524.77701 0 255200 -524.77764 -524.77764 14.280942 13.022511 30.120943 -0.30062846 -524.77764 0 255300 -524.77778 -524.77778 -0.8710862 -0.41542663 3.0780699 -5.2759018 -524.77778 0 255400 -524.77778 -524.77778 0.31670677 0.13764819 0.63746432 0.17500781 -524.77778 0 255500 -524.77778 -524.77778 0.36050459 0.096374865 0.81247247 0.17266644 -524.77778 0 255600 -524.77778 -524.77778 -0.027510221 0.0471569 -0.03096614 -0.098721425 -524.77778 0 255700 -524.77778 -524.77778 0.0023749965 0.0048775335 -0.00015906063 0.0024065166 -524.77778 0 255763 -524.77778 -524.77778 -0.0054263385 -0.01362245 -0.0021637926 -0.0004927733 -524.77778 0 Loop time of 1.2579 on 1 procs for 589 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 = -524.777012906 -524.777778963 -524.777778963 Force two-norm initial, final = 0.500093 1.26383e-05 Force max component initial, final = 0.468427 1.08152e-05 Final line search alpha, max atom move = 1 1.08152e-05 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0574 | 1.0574 | 1.0574 | 0.0 | 84.06 Neigh | 0.047803 | 0.047803 | 0.047803 | 0.0 | 3.80 Comm | 0.054239 | 0.054239 | 0.054239 | 0.0 | 4.31 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.01 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.05 Other | | 0.09771 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 255763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255763 -524.77888 -524.77888 -100.33766 47.76237 -120.71316 -228.06219 -524.77888 0 255800 -524.77894 -524.77894 -7.0751137 -2.1166293 -15.216405 -3.8923067 -524.77894 0 255900 -524.77896 -524.77896 -0.050673468 0.18308378 0.10537819 -0.44048237 -524.77896 0 256000 -524.77896 -524.77896 -0.038711356 -0.022228325 -0.04824997 -0.045655772 -524.77896 0 256056 -524.77896 -524.77896 -0.00924413 -0.059543479 -0.0072367812 0.03904787 -524.77896 0 Loop time of 0.686033 on 1 procs for 293 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 = -524.778883029 -524.778956906 -524.778956906 Force two-norm initial, final = 0.209607 5.76755e-05 Force max component initial, final = 0.181088 4.72734e-05 Final line search alpha, max atom move = 1 4.72734e-05 Iterations, force evaluations = 293 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60141 | 0.60141 | 0.60141 | 0.0 | 87.66 Neigh | 0.031912 | 0.031912 | 0.031912 | 0.0 | 4.65 Comm | 0.009927 | 0.009927 | 0.009927 | 0.0 | 1.45 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.05 Other | | 0.0424 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256056 -524.74433 -524.74433 25.842763 -35.639207 -61.836008 175.0035 -524.74433 0 256100 -524.74465 -524.74465 -6.6062463 -4.101494 -11.183453 -4.5337925 -524.74465 0 256200 -524.74466 -524.74466 1.791796 3.829219 0.7181933 0.82797569 -524.74466 0 256300 -524.74466 -524.74466 0.00083883346 0.014142988 0.0048075416 -0.016434029 -524.74466 0 256390 -524.74466 -524.74466 -0.00022605161 -0.00045295673 0.00013942739 -0.00036462548 -524.74466 0 Loop time of 0.846653 on 1 procs for 334 steps with 116 atoms 43.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.744328271 -524.744658314 -524.744658314 Force two-norm initial, final = 0.177158 7.44684e-07 Force max component initial, final = 0.138948 3.59662e-07 Final line search alpha, max atom move = 1 3.59662e-07 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76 | 0.76 | 0.76 | 0.0 | 89.77 Neigh | 0.030709 | 0.030709 | 0.030709 | 0.0 | 3.63 Comm | 0.022915 | 0.022915 | 0.022915 | 0.0 | 2.71 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.01 Modify | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.04 Other | | 0.03259 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 256390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256390 -524.67632 -524.67632 141.79243 -113.8568 1.4212631 537.81282 -524.67632 0 256400 -524.67743 -524.67743 -22.652714 -7.1149831 -15.904389 -44.938768 -524.67743 0 256500 -524.67776 -524.67776 -0.7607713 -0.26827578 0.14025771 -2.1542958 -524.67776 0 256600 -524.67776 -524.67776 0.98903922 -0.22266015 1.2027232 1.9870546 -524.67776 0 256700 -524.67776 -524.67776 -0.3050877 -0.19821039 -0.74993267 0.032879958 -524.67776 0 256800 -524.67776 -524.67776 0.11419081 -0.43238413 0.40948629 0.36547026 -524.67776 0 256892 -524.67776 -524.67776 0.0059054047 0.0050754855 -0.0087593147 0.021400043 -524.67776 0 Loop time of 1.11731 on 1 procs for 502 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 = -524.676315978 -524.677760792 -524.677760792 Force two-norm initial, final = 0.470218 3.71313e-05 Force max component initial, final = 0.427027 1.69903e-05 Final line search alpha, max atom move = 1 1.69903e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94864 | 0.94864 | 0.94864 | 0.0 | 84.90 Neigh | 0.067197 | 0.067197 | 0.067197 | 0.0 | 6.01 Comm | 0.034293 | 0.034293 | 0.034293 | 0.0 | 3.07 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00047731 | 0.00047731 | 0.00047731 | 0.0 | 0.04 Other | | 0.06659 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256892 -524.58276 -524.58276 244.40058 -153.26764 63.408354 823.06104 -524.58276 0 256900 -524.58492 -524.58492 383.4953 532.19846 94.956614 523.33084 -524.58492 0 257000 -524.58574 -524.58574 -8.6254312 -13.704879 -4.9800749 -7.1913398 -524.58574 0 257100 -524.58575 -524.58575 0.1100684 0.32495591 -0.77437889 0.7796282 -524.58575 0 257200 -524.58575 -524.58575 -0.51899992 -0.38707703 -0.177051 -0.99287172 -524.58575 0 257300 -524.58575 -524.58575 -0.009423243 -0.026247623 0.064760016 -0.066782122 -524.58575 0 257400 -524.58575 -524.58575 -0.0031298181 -0.050591569 -0.016876403 0.058078518 -524.58575 0 257500 -524.58575 -524.58575 0.02525177 0.032080641 0.032407478 0.011267191 -524.58575 0 257533 -524.58575 -524.58575 0.014115444 0.019064853 0.014468986 0.0088124938 -524.58575 0 Loop time of 1.36793 on 1 procs for 641 steps with 116 atoms 47.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.582763976 -524.58575238 -524.58575238 Force two-norm initial, final = 0.709112 2.66903e-05 Force max component initial, final = 0.653616 1.5146e-05 Final line search alpha, max atom move = 1 1.5146e-05 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1603 | 1.1603 | 1.1603 | 0.0 | 84.82 Neigh | 0.070464 | 0.070464 | 0.070464 | 0.0 | 5.15 Comm | 0.018441 | 0.018441 | 0.018441 | 0.0 | 1.35 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.04 Other | | 0.118 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 257533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257533 -524.47463 -524.47463 346.37545 -122.14683 126.16323 1035.1099 -524.47463 0 257600 -524.47904 -524.47904 13.992229 34.309016 -4.7987496 12.466422 -524.47904 0 257700 -524.47914 -524.47914 0.31050387 0.51759662 -1.790204 2.204119 -524.47914 0 257800 -524.47914 -524.47914 0.2828087 -1.7399052 1.2030472 1.385284 -524.47914 0 257900 -524.47914 -524.47914 -0.018615792 -0.17709762 0.12104706 0.00020318839 -524.47914 0 257973 -524.47914 -524.47914 -0.0020585728 -0.0022181251 -0.001839609 -0.0021179842 -524.47914 0 Loop time of 0.843241 on 1 procs for 440 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 = -524.474632768 -524.47914408 -524.47914408 Force two-norm initial, final = 0.882775 2.87206e-06 Force max component initial, final = 0.822222 1.76282e-06 Final line search alpha, max atom move = 1 1.76282e-06 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74277 | 0.74277 | 0.74277 | 0.0 | 88.08 Neigh | 0.027006 | 0.027006 | 0.027006 | 0.0 | 3.20 Comm | 0.037867 | 0.037867 | 0.037867 | 0.0 | 4.49 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.05 Other | | 0.03514 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 67 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 257973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257973 -524.36375 -524.36375 421.90895 -49.00085 165.58602 1149.1417 -524.36375 0 258000 -524.36851 -524.36851 -191.15204 -68.122315 -314.2246 -191.1092 -524.36851 0 258100 -524.36905 -524.36905 0.56882414 1.2686432 -0.91710839 1.3549376 -524.36905 0 258200 -524.36906 -524.36906 -0.91444557 -0.44314584 -2.1176015 -0.18258942 -524.36906 0 258300 -524.36906 -524.36906 -0.12536125 -0.09943737 -0.19918996 -0.077456426 -524.36906 0 258400 -524.36906 -524.36906 -0.32193398 -0.41430309 -0.29455257 -0.25694628 -524.36906 0 258500 -524.36906 -524.36906 -0.30280908 -0.13321809 -0.50748281 -0.26772634 -524.36906 0 258600 -524.36906 -524.36906 -0.13238234 -0.14925197 -0.090081197 -0.15781386 -524.36906 0 258700 -524.36906 -524.36906 -0.010931563 -0.035729044 -0.021528165 0.02446252 -524.36906 0 258703 -524.36906 -524.36906 0.046083386 0.036719182 0.035337996 0.06619298 -524.36906 0 Loop time of 1.64841 on 1 procs for 730 steps with 116 atoms 45.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.363746787 -524.369058531 -524.369058531 Force two-norm initial, final = 0.975154 7.15737e-05 Force max component initial, final = 0.913135 5.25952e-05 Final line search alpha, max atom move = 1 5.25952e-05 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.449 | 1.449 | 1.449 | 0.0 | 87.90 Neigh | 0.022218 | 0.022218 | 0.022218 | 0.0 | 1.35 Comm | 0.034212 | 0.034212 | 0.034212 | 0.0 | 2.08 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.04 Other | | 0.1421 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 51 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 258703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258703 -524.25862 -524.25862 364.2914 -102.29348 106.24494 1088.9227 -524.25862 0 258800 -524.2634 -524.2634 -21.958725 -61.460445 -24.081177 19.665447 -524.2634 0 258900 -524.26348 -524.26348 -1.233145 -9.2835794 5.0457021 0.53844234 -524.26348 0 259000 -524.26348 -524.26348 -0.16001152 -0.3220992 0.5048062 -0.66274155 -524.26348 0 259100 -524.26348 -524.26348 -0.0037561355 -0.046475171 -0.026988486 0.062195251 -524.26348 0 259200 -524.26348 -524.26348 -0.0047878694 0.083331688 -0.021137946 -0.07655735 -524.26348 0 259271 -524.26348 -524.26348 0.0034821598 0.0033061821 0.0065679964 0.0005723009 -524.26348 0 Loop time of 0.712837 on 1 procs for 568 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 = -524.258622869 -524.263479117 -524.263479117 Force two-norm initial, final = 0.92314 6.82258e-06 Force max component initial, final = 0.865634 5.22306e-06 Final line search alpha, max atom move = 1 5.22306e-06 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56691 | 0.56691 | 0.56691 | 0.0 | 79.53 Neigh | 0.064105 | 0.064105 | 0.064105 | 0.0 | 8.99 Comm | 0.021369 | 0.021369 | 0.021369 | 0.0 | 3.00 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.09 Other | | 0.05973 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 108 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 259271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259271 -524.16111 -524.16111 194.23014 -278.95827 -31.218647 892.86733 -524.16111 0 259300 -524.1641 -524.1641 90.590685 134.88099 121.63774 15.253327 -524.1641 0 259400 -524.16438 -524.16438 -4.2017434 -13.253301 -9.2982979 9.9463687 -524.16438 0 259500 -524.16439 -524.16439 0.76512792 -2.1532335 2.5608189 1.8877983 -524.16439 0 259600 -524.16439 -524.16439 0.57213917 -0.017333346 1.5444964 0.18925448 -524.16439 0 259700 -524.16439 -524.16439 0.16409472 0.42905561 0.056195306 0.0070332541 -524.16439 0 259800 -524.16439 -524.16439 -0.0021239097 0.0008985106 -0.0028673954 -0.0044028442 -524.16439 0 259899 -524.16439 -524.16439 8.7939512e-05 1.3031725e-05 0.00076269773 -0.00051191091 -524.16439 0 Loop time of 1.63805 on 1 procs for 628 steps with 116 atoms 46.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.161110857 -524.16438775 -524.16438775 Force two-norm initial, final = 0.786066 7.48442e-07 Force max component initial, final = 0.710062 6.06689e-07 Final line search alpha, max atom move = 1 6.06689e-07 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4002 | 1.4002 | 1.4002 | 0.0 | 85.48 Neigh | 0.053817 | 0.053817 | 0.053817 | 0.0 | 3.29 Comm | 0.066443 | 0.066443 | 0.066443 | 0.0 | 4.06 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.05 Other | | 0.1167 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 259899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259899 -524.07271 -524.07271 156.75625 -202.79121 -97.748083 770.80805 -524.07271 0 259900 -524.07282 -524.07282 -174.53575 -172.54643 -155.87453 -195.18629 -524.07282 0 260000 -524.07526 -524.07526 -6.6468183 3.1705406 -11.8542 -11.256795 -524.07526 0 260100 -524.07526 -524.07526 -0.40665006 -2.0184897 1.0676916 -0.26915209 -524.07526 0 260200 -524.07527 -524.07527 -0.18341899 -0.86800147 -0.75094682 1.0686913 -524.07527 0 260300 -524.07527 -524.07527 -0.097679412 0.1779324 -0.20596044 -0.26501019 -524.07527 0 260400 -524.07527 -524.07527 0.13049801 0.00056328269 0.38954576 0.0013850016 -524.07527 0 260500 -524.07527 -524.07527 0.040955177 -0.016496551 0.036096337 0.10326574 -524.07527 0 260600 -524.07527 -524.07527 -0.116347 -0.21189057 -0.15029913 0.013148687 -524.07527 0 260700 -524.07527 -524.07527 6.4707124e-06 1.8774693e-05 -5.4834999e-05 5.5472443e-05 -524.07527 0 260800 -524.07527 -524.07527 -2.853984e-07 -2.5738137e-07 -3.2218235e-07 -2.7663147e-07 -524.07527 0 260837 -524.07527 -524.07527 -6.3459819e-10 -9.4531973e-09 1.055176e-08 -3.002357e-09 -524.07527 0 Loop time of 2.40293 on 1 procs for 938 steps with 116 atoms 47.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.072709475 -524.07526552 -524.07526552 Force two-norm initial, final = 0.67625 7.75487e-11 Force max component initial, final = 0.613142 1.8253e-11 Final line search alpha, max atom move = 1 1.8253e-11 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0341 | 2.0341 | 2.0341 | 0.0 | 84.65 Neigh | 0.081598 | 0.081598 | 0.081598 | 0.0 | 3.40 Comm | 0.064733 | 0.064733 | 0.064733 | 0.0 | 2.69 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.01 Modify | 0.0010974 | 0.0010974 | 0.0010974 | 0.0 | 0.05 Other | | 0.2212 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260837 -523.99984 -523.99984 194.42923 -5.8730863 -107.72352 696.88429 -523.99984 0 260900 -524.00187 -524.00187 6.2005661 4.3259343 8.5682302 5.7075338 -524.00187 0 261000 -524.00192 -524.00192 0.38753162 0.28548958 0.78235408 0.09475121 -524.00192 0 261100 -524.00192 -524.00192 -0.29138387 -0.27610222 -1.4035781 0.80552869 -524.00192 0 261200 -524.00192 -524.00192 0.26400805 1.9950089 -0.1940074 -1.0089774 -524.00192 0 261300 -524.00192 -524.00192 0.02443352 -0.090063633 0.086132365 0.077231827 -524.00192 0 261400 -524.00192 -524.00192 -0.00018621668 -0.00014400382 -0.00037508836 -3.9557855e-05 -524.00192 0 261500 -524.00192 -524.00192 3.6414414e-05 6.0125667e-05 0.00010253315 -5.341558e-05 -524.00192 0 261600 -524.00192 -524.00192 1.1190497e-07 1.5803314e-06 -1.9756586e-06 7.3104204e-07 -524.00192 0 261666 -524.00192 -524.00192 6.9401656e-09 7.1841082e-09 1.3801232e-08 -1.6484304e-10 -524.00192 0 Loop time of 1.84406 on 1 procs for 829 steps with 116 atoms 45.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.999841975 -524.001924127 -524.001924127 Force two-norm initial, final = 0.594092 2.47358e-11 Force max component initial, final = 0.554463 1.09841e-11 Final line search alpha, max atom move = 1 1.09841e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5097 | 1.5097 | 1.5097 | 0.0 | 81.87 Neigh | 0.056995 | 0.056995 | 0.056995 | 0.0 | 3.09 Comm | 0.050859 | 0.050859 | 0.050859 | 0.0 | 2.76 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.04 Other | | 0.2256 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 261666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261666 -523.9475 -523.9475 235.41088 189.38681 -92.75295 609.59879 -523.9475 0 261700 -523.94891 -523.94891 -25.721319 -2.5118795 -31.406905 -43.245172 -523.94891 0 261800 -523.94907 -523.94907 0.32738998 0.18075517 0.27965535 0.52175943 -523.94907 0 261900 -523.94907 -523.94907 0.044927502 0.04975235 0.033052136 0.051978022 -523.94907 0 262000 -523.94907 -523.94907 0.054953541 0.027741981 0.08471297 0.052405671 -523.94907 0 262038 -523.94907 -523.94907 0.02269269 -0.087963579 0.079567673 0.076473975 -523.94907 0 Loop time of 0.848853 on 1 procs for 372 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 = -523.947501845 -523.949069607 -523.949069607 Force two-norm initial, final = 0.538586 0.000113046 Force max component initial, final = 0.485136 7.00159e-05 Final line search alpha, max atom move = 1 7.00159e-05 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72279 | 0.72279 | 0.72279 | 0.0 | 85.15 Neigh | 0.033899 | 0.033899 | 0.033899 | 0.0 | 3.99 Comm | 0.044518 | 0.044518 | 0.044518 | 0.0 | 5.24 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.01 Modify | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.04 Other | | 0.04722 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 262038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262038 -523.91638 -523.91638 159.88265 114.06583 -70.855649 436.43776 -523.91638 0 262100 -523.9171 -523.9171 -3.165259 1.585466 -6.2135018 -4.8677412 -523.9171 0 262200 -523.91713 -523.91713 -1.8157709 -1.2686646 -2.6162851 -1.562363 -523.91713 0 262300 -523.91713 -523.91713 -0.028268384 -0.089548856 0.13397795 -0.12923424 -523.91713 0 262400 -523.91713 -523.91713 0.0003117942 0.015602204 -0.00016547631 -0.014501345 -523.91713 0 262499 -523.91713 -523.91713 9.0578471e-07 -1.9855545e-05 2.3131941e-05 -5.5904141e-07 -523.91713 0 Loop time of 0.932181 on 1 procs for 461 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.91637507 -523.91712793 -523.91712793 Force two-norm initial, final = 0.379168 2.49183e-08 Force max component initial, final = 0.347421 1.84183e-08 Final line search alpha, max atom move = 1 1.84183e-08 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73538 | 0.73538 | 0.73538 | 0.0 | 78.89 Neigh | 0.038603 | 0.038603 | 0.038603 | 0.0 | 4.14 Comm | 0.040632 | 0.040632 | 0.040632 | 0.0 | 4.36 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.05 Other | | 0.1171 | | | 12.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 262499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262499 -523.90119 -523.90119 49.80521 -48.17339 -46.702746 244.29176 -523.90119 0 262500 -523.9012 -523.9012 -49.388709 -51.515749 -51.9604 -44.689979 -523.9012 0 262600 -523.90139 -523.90139 3.2118748 1.9761784 6.1049899 1.5544561 -523.90139 0 262700 -523.90139 -523.90139 -0.24619074 3.0800597 -2.0403254 -1.7783066 -523.90139 0 262800 -523.90139 -523.90139 -0.37562471 -0.28678433 -0.77412097 -0.065968838 -523.90139 0 262900 -523.90139 -523.90139 -0.089884385 -0.041938904 -0.012217271 -0.21549698 -523.90139 0 262947 -523.90139 -523.90139 0.013926534 0.017034999 0.0028334336 0.021911171 -523.90139 0 Loop time of 0.934635 on 1 procs for 448 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 = -523.901192044 -523.901386424 -523.901386424 Force two-norm initial, final = 0.207482 2.2633e-05 Force max component initial, final = 0.194501 1.74447e-05 Final line search alpha, max atom move = 1 1.74447e-05 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78063 | 0.78063 | 0.78063 | 0.0 | 83.52 Neigh | 0.042624 | 0.042624 | 0.042624 | 0.0 | 4.56 Comm | 0.028662 | 0.028662 | 0.028662 | 0.0 | 3.07 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.05 Other | | 0.08219 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 262947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262947 -523.90022 -523.90022 45.989187 28.501936 -17.324915 126.79054 -523.90022 0 263000 -523.90025 -523.90025 8.1029206 8.0600489 11.62024 4.6284731 -523.90025 0 263100 -523.90025 -523.90025 0.11384049 0.5110906 -0.0083824316 -0.16118671 -523.90025 0 263200 -523.90025 -523.90025 0.0028700757 -0.0018313095 0.0052201079 0.0052214288 -523.90025 0 263300 -523.90025 -523.90025 2.7380363e-05 -0.00073797903 -0.00039133514 0.0012114553 -523.90025 0 263400 -523.90025 -523.90025 2.3721421e-08 -4.441918e-08 1.3914521e-08 1.0166892e-07 -523.90025 0 263403 -523.90025 -523.90025 -1.8871518e-07 -1.751082e-07 -2.2183648e-07 -1.6920087e-07 -523.90025 0 Loop time of 0.878099 on 1 procs for 456 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 = -523.900218587 -523.900247897 -523.900247897 Force two-norm initial, final = 0.105023 2.76033e-10 Force max component initial, final = 0.100957 1.76649e-10 Final line search alpha, max atom move = 1 1.76649e-10 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71259 | 0.71259 | 0.71259 | 0.0 | 81.15 Neigh | 0.0034609 | 0.0034609 | 0.0034609 | 0.0 | 0.39 Comm | 0.026244 | 0.026244 | 0.026244 | 0.0 | 2.99 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.04 Other | | 0.1353 | | | 15.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 263403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263403 -523.91376 -523.91376 43.778813 107.10731 13.397017 10.832115 -523.91376 0 263500 -523.9138 -523.9138 0.65956632 0.86174807 0.92987735 0.18707355 -523.9138 0 263600 -523.9138 -523.9138 0.0018438617 0.0037282352 0.059527258 -0.057723908 -523.9138 0 263698 -523.9138 -523.9138 -0.0044466025 0.0036605014 -0.033177459 0.01617715 -523.9138 0 Loop time of 0.589266 on 1 procs for 295 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 = -523.91376046 -523.913797207 -523.913797207 Force two-norm initial, final = 0.0927107 3.51928e-05 Force max component initial, final = 0.0852882 2.64193e-05 Final line search alpha, max atom move = 1 2.64193e-05 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48627 | 0.48627 | 0.48627 | 0.0 | 82.52 Neigh | 0.0016761 | 0.0016761 | 0.0016761 | 0.0 | 0.28 Comm | 0.023595 | 0.023595 | 0.023595 | 0.0 | 4.00 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.01 Modify | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.05 Other | | 0.07742 | | | 13.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 263698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263698 -523.94326 -523.94326 -55.797777 -30.705329 40.91118 -177.59918 -523.94326 0 263700 -523.94328 -523.94328 -75.414223 -101.13511 -157.00804 31.900488 -523.94328 0 263800 -523.94365 -523.94365 -0.53370673 -0.38663127 -0.84112553 -0.3733634 -523.94365 0 263900 -523.94365 -523.94365 -0.18228137 0.085192117 -0.27207131 -0.35996491 -523.94365 0 264000 -523.94365 -523.94365 -0.17088068 -0.36298187 0.12799144 -0.27765161 -523.94365 0 264100 -523.94365 -523.94365 -0.0023308285 -0.00069295863 -0.0022821998 -0.004017327 -523.94365 0 264200 -523.94365 -523.94365 -1.9585974e-05 2.075398e-05 -8.5257269e-05 5.7453658e-06 -523.94365 0 264300 -523.94365 -523.94365 -2.4280571e-07 -2.5180969e-06 3.4192947e-06 -1.6296149e-06 -523.94365 0 264355 -523.94365 -523.94365 -3.3391812e-08 -2.4714213e-08 -4.3627617e-08 -3.1833606e-08 -523.94365 0 Loop time of 1.27226 on 1 procs for 657 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 = -523.943262265 -523.943646233 -523.943646233 Force two-norm initial, final = 0.171194 7.09449e-11 Force max component initial, final = 0.141421 3.47355e-11 Final line search alpha, max atom move = 1 3.47355e-11 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.119 | 1.119 | 1.119 | 0.0 | 87.96 Neigh | 0.030826 | 0.030826 | 0.030826 | 0.0 | 2.42 Comm | 0.043028 | 0.043028 | 0.043028 | 0.0 | 3.38 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.05 Other | | 0.07866 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 264355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264355 -523.99343 -523.99343 -150.6194 -138.82047 64.092812 -377.13054 -523.99343 0 264400 -523.99452 -523.99452 5.5337214 -7.5114236 13.192889 10.919699 -523.99452 0 264500 -523.99459 -523.99459 -0.18756629 -0.066191734 0.1499055 -0.64641265 -523.99459 0 264600 -523.99459 -523.99459 -0.47053909 0.14203452 -0.62663117 -0.92702064 -523.99459 0 264700 -523.99459 -523.99459 -0.1304547 -0.28243122 -0.0092696091 -0.099663268 -523.99459 0 264749 -523.99459 -523.99459 -0.060743677 -0.23422963 -0.052869355 0.10486795 -523.99459 0 Loop time of 0.84327 on 1 procs for 394 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 = -523.99342879 -523.994586367 -523.994586367 Force two-norm initial, final = 0.353424 0.000210947 Force max component initial, final = 0.300271 0.000186462 Final line search alpha, max atom move = 1 0.000186462 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64411 | 0.64411 | 0.64411 | 0.0 | 76.38 Neigh | 0.063733 | 0.063733 | 0.063733 | 0.0 | 7.56 Comm | 0.031306 | 0.031306 | 0.031306 | 0.0 | 3.71 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.04 Other | | 0.1037 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 46 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 : 264749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264749 -524.06492 -524.06492 -132.79719 25.877179 76.714914 -500.98366 -524.06492 0 264800 -524.06648 -524.06648 -17.019215 -16.516622 -115.62893 81.087905 -524.06648 0 264900 -524.06668 -524.06668 -3.4704229 -3.558193 -3.0400985 -3.8129771 -524.06668 0 265000 -524.06668 -524.06668 2.1550298 2.5407172 2.948674 0.97569817 -524.06668 0 265100 -524.06668 -524.06668 0.0044427315 0.0017956426 -0.034737681 0.046270233 -524.06668 0 265200 -524.06668 -524.06668 7.1720719e-05 -8.1723687e-05 0.00021157598 8.5309869e-05 -524.06668 0 265300 -524.06668 -524.06668 5.0556493e-08 1.4963482e-06 -1.2881506e-06 -5.652813e-08 -524.06668 0 265400 -524.06668 -524.06668 1.5468301e-08 1.4848964e-08 1.8404467e-08 1.3151473e-08 -524.06668 0 265434 -524.06668 -524.06668 4.5801714e-09 2.8343646e-09 1.8079463e-09 9.0982033e-09 -524.06668 0 Loop time of 1.45037 on 1 procs for 685 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 = -524.064917555 -524.066683619 -524.066683619 Force two-norm initial, final = 0.439707 1.22703e-11 Force max component initial, final = 0.398787 7.2425e-12 Final line search alpha, max atom move = 1 7.2425e-12 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1651 | 1.1651 | 1.1651 | 0.0 | 80.33 Neigh | 0.10008 | 0.10008 | 0.10008 | 0.0 | 6.90 Comm | 0.053779 | 0.053779 | 0.053779 | 0.0 | 3.71 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 0.05 Other | | 0.1306 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 102 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 : 265434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265434 -524.15319 -524.15319 -117.18955 206.8548 60.393382 -618.81685 -524.15319 0 265500 -524.15542 -524.15542 -36.552255 -6.6561932 -25.419951 -77.580622 -524.15542 0 265600 -524.15554 -524.15554 1.2644299 0.32302061 -2.7311323 6.2014013 -524.15554 0 265700 -524.15554 -524.15554 2.6418386 3.7715433 0.24628873 3.9076839 -524.15554 0 265800 -524.15554 -524.15554 -1.5096804 -3.1677327 0.12847192 -1.4897803 -524.15554 0 265900 -524.15554 -524.15554 -0.12803996 0.06006869 0.19493254 -0.63912111 -524.15554 0 266000 -524.15554 -524.15554 0.044910254 0.12238062 -0.072725904 0.085076049 -524.15554 0 266100 -524.15554 -524.15554 0.0065294241 0.00010892339 0.020105436 -0.00062608725 -524.15554 0 266199 -524.15554 -524.15554 -9.580292e-06 1.4288698e-05 0.0004157206 -0.00045875017 -524.15554 0 Loop time of 1.60293 on 1 procs for 765 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 = -524.153189866 -524.155538028 -524.155538028 Force two-norm initial, final = 0.558832 5.43516e-07 Force max component initial, final = 0.49246 3.65111e-07 Final line search alpha, max atom move = 1 3.65111e-07 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3245 | 1.3245 | 1.3245 | 0.0 | 82.63 Neigh | 0.063002 | 0.063002 | 0.063002 | 0.0 | 3.93 Comm | 0.089975 | 0.089975 | 0.089975 | 0.0 | 5.61 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.05 Other | | 0.1246 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 100 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 : 266199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266199 -524.25219 -524.25219 -160.20225 280.30096 1.3016056 -762.2093 -524.25219 0 266200 -524.25231 -524.25231 165.58164 197.9628 140.26284 158.51929 -524.25231 0 266300 -524.25522 -524.25522 21.337319 34.754272 8.2682526 20.989432 -524.25522 0 266400 -524.25526 -524.25526 8.3238426 19.009079 4.8888316 1.0736178 -524.25526 0 266500 -524.25526 -524.25526 0.063880573 0.25864698 0.17625855 -0.24326381 -524.25526 0 266600 -524.25526 -524.25526 0.097266225 0.13905493 0.12101212 0.031731626 -524.25526 0 266699 -524.25526 -524.25526 4.8969502e-08 2.3173183e-06 -1.6058296e-06 -5.6458018e-07 -524.25526 0 Loop time of 1.07396 on 1 procs for 500 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 = -524.252188731 -524.25525716 -524.25525716 Force two-norm initial, final = 0.685882 2.23132e-08 Force max component initial, final = 0.606425 4.88819e-09 Final line search alpha, max atom move = 1 4.88819e-09 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87842 | 0.87842 | 0.87842 | 0.0 | 81.79 Neigh | 0.074669 | 0.074669 | 0.074669 | 0.0 | 6.95 Comm | 0.016117 | 0.016117 | 0.016117 | 0.0 | 1.50 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.016129 | 0.016129 | 0.016129 | 0.0 | 1.50 Other | | 0.0885 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 102 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 : 266699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266699 -524.35724 -524.35724 -324.02515 100.21763 -112.72758 -959.5655 -524.35724 0 266700 -524.35737 -524.35737 220.47697 323.93138 245.97471 91.524803 -524.35737 0 266800 -524.36142 -524.36142 47.996104 9.3117202 78.422989 56.253603 -524.36142 0 266900 -524.36145 -524.36145 0.29470028 -5.5882416 2.0504871 4.4218554 -524.36145 0 267000 -524.36145 -524.36145 1.4692511 -0.67766399 1.3104085 3.7750087 -524.36145 0 267100 -524.36146 -524.36146 -0.010435235 0.013098983 -0.045387374 0.00098268772 -524.36146 0 267148 -524.36146 -524.36146 -0.025959179 -0.02341049 -0.053728202 -0.00073884512 -524.36146 0 Loop time of 0.780095 on 1 procs for 449 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 = -524.357239093 -524.361455251 -524.361455251 Force two-norm initial, final = 0.818463 7.42951e-05 Force max component initial, final = 0.763246 4.27225e-05 Final line search alpha, max atom move = 1 4.27225e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59417 | 0.59417 | 0.59417 | 0.0 | 76.17 Neigh | 0.11405 | 0.11405 | 0.11405 | 0.0 | 14.62 Comm | 0.014175 | 0.014175 | 0.014175 | 0.0 | 1.82 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.06 Other | | 0.05719 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 91 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 267148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267148 -524.46657 -524.46657 -428.99954 -16.931935 -151.65628 -1118.4104 -524.46657 0 267200 -524.47159 -524.47159 -3.863534 5.743062 18.184998 -35.518662 -524.47159 0 267300 -524.47184 -524.47184 0.69242739 0.90657776 0.25271052 0.91799388 -524.47184 0 267400 -524.47184 -524.47184 -0.18504284 -0.71955827 0.62256699 -0.45813725 -524.47184 0 267500 -524.47184 -524.47184 0.026025017 0.20983493 -0.060649993 -0.071109886 -524.47184 0 267512 -524.47184 -524.47184 0.088762968 0.092556285 0.1025196 0.071213022 -524.47184 0 Loop time of 0.866504 on 1 procs for 364 steps with 116 atoms 42.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.466572082 -524.471843304 -524.471843304 Force two-norm initial, final = 0.943541 0.000140362 Force max component initial, final = 0.88928 8.14835e-05 Final line search alpha, max atom move = 1 8.14835e-05 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67706 | 0.67706 | 0.67706 | 0.0 | 78.14 Neigh | 0.092814 | 0.092814 | 0.092814 | 0.0 | 10.71 Comm | 0.023255 | 0.023255 | 0.023255 | 0.0 | 2.68 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.01 Modify | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.04 Other | | 0.07298 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 267512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267512 -524.57624 -524.57624 -515.30972 -41.276076 -127.78365 -1376.8694 -524.57624 0 267600 -524.58231 -524.58231 38.973089 42.261571 1.5343881 73.123306 -524.58231 0 267700 -524.58246 -524.58246 -2.1079176 -7.9975024 2.3771223 -0.70337276 -524.58246 0 267800 -524.58247 -524.58247 -3.3571305 -0.079941681 -5.941651 -4.0497987 -524.58247 0 267900 -524.58247 -524.58247 0.027658291 0.36471765 -0.25545222 -0.026290554 -524.58247 0 268000 -524.58247 -524.58247 -0.0041593699 -0.0077111177 0.0081011069 -0.012868099 -524.58247 0 268047 -524.58247 -524.58247 0.00034416078 -0.0014287009 0.0054009783 -0.002939795 -524.58247 0 Loop time of 1.14472 on 1 procs for 535 steps with 116 atoms 46.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.576242876 -524.58246877 -524.58246877 Force two-norm initial, final = 1.13844 6.77254e-06 Force max component initial, final = 1.0943 4.29051e-06 Final line search alpha, max atom move = 1 4.29051e-06 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0154 | 1.0154 | 1.0154 | 0.0 | 88.71 Neigh | 0.041252 | 0.041252 | 0.041252 | 0.0 | 3.60 Comm | 0.016531 | 0.016531 | 0.016531 | 0.0 | 1.44 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.04 Other | | 0.07092 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 100 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 : 268047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268047 -524.68021 -524.68021 -465.17641 3.0625155 -55.214583 -1343.3772 -524.68021 0 268100 -524.6852 -524.6852 15.721387 17.3143 16.298374 13.551487 -524.6852 0 268200 -524.68552 -524.68552 0.48401619 2.4376798 0.1482098 -1.133841 -524.68552 0 268300 -524.68552 -524.68552 0.82408986 0.42062847 2.4940508 -0.44240969 -524.68552 0 268400 -524.68552 -524.68552 0.0056488128 0.24313329 -0.0043454472 -0.2218414 -524.68552 0 268500 -524.68552 -524.68552 9.856303e-06 3.2116305e-05 -1.8754175e-06 -6.7197863e-07 -524.68552 0 268568 -524.68552 -524.68552 1.6726758e-06 -5.2301718e-06 1.0447993e-05 -1.997942e-07 -524.68552 0 Loop time of 1.21956 on 1 procs for 521 steps with 116 atoms 44.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.680214006 -524.685520083 -524.685520083 Force two-norm initial, final = 1.1009 1.31751e-08 Force max component initial, final = 1.06717 8.29625e-09 Final line search alpha, max atom move = 1 8.29625e-09 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97602 | 0.97602 | 0.97602 | 0.0 | 80.03 Neigh | 0.086191 | 0.086191 | 0.086191 | 0.0 | 7.07 Comm | 0.055511 | 0.055511 | 0.055511 | 0.0 | 4.55 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.04 Other | | 0.1013 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 100 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 268568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268568 -524.76537 -524.76537 -342.95343 10.34529 11.813725 -1051.0193 -524.76537 0 268600 -524.768 -524.768 90.517327 55.020262 180.89459 35.637125 -524.768 0 268700 -524.76836 -524.76836 -0.60799733 -2.3570011 3.7626839 -3.2296748 -524.76836 0 268800 -524.76836 -524.76836 -3.112844 -5.9668418 -0.83674815 -2.5349422 -524.76836 0 268900 -524.76836 -524.76836 -1.2615699 -1.4424757 -0.013453492 -2.3287806 -524.76836 0 269000 -524.76836 -524.76836 -0.28509219 -0.3143409 -0.86415771 0.32322204 -524.76836 0 269100 -524.76836 -524.76836 -0.011409152 -0.017008532 -0.0089825842 -0.0082363384 -524.76836 0 269130 -524.76836 -524.76836 -0.0024814635 -0.0024666487 -0.0028419035 -0.0021358383 -524.76836 0 Loop time of 1.29426 on 1 procs for 562 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 = -524.765371928 -524.768360309 -524.768360309 Force two-norm initial, final = 0.859814 6.2071e-06 Force max component initial, final = 0.834576 2.25596e-06 Final line search alpha, max atom move = 1 2.25596e-06 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.076 | 1.076 | 1.076 | 0.0 | 83.14 Neigh | 0.091399 | 0.091399 | 0.091399 | 0.0 | 7.06 Comm | 0.027565 | 0.027565 | 0.027565 | 0.0 | 2.13 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.05 Other | | 0.09856 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269130 -524.81879 -524.81879 -210.22289 -43.324446 77.47998 -664.82421 -524.81879 0 269200 -524.81982 -524.81982 -3.8854937 12.192227 -41.76503 17.916322 -524.81982 0 269300 -524.81989 -524.81989 -3.0958293 -4.6553749 1.2196972 -5.8518103 -524.81989 0 269400 -524.81989 -524.81989 -0.22190347 0.43221517 -0.35045559 -0.74746998 -524.81989 0 269500 -524.81989 -524.81989 -0.1695864 -0.064065716 -0.27832942 -0.16636407 -524.81989 0 269600 -524.81989 -524.81989 -7.615102e-05 0.00067804812 0.00062607987 -0.001532581 -524.81989 0 269650 -524.81989 -524.81989 8.0451606e-05 5.628205e-05 -0.00018766451 0.00037273728 -524.81989 0 Loop time of 1.20613 on 1 procs for 520 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 = -524.818793507 -524.819890377 -524.819890377 Force two-norm initial, final = 0.547378 9.78564e-07 Force max component initial, final = 0.527765 2.95921e-07 Final line search alpha, max atom move = 1 2.95921e-07 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99 | 0.99 | 0.99 | 0.0 | 82.08 Neigh | 0.082093 | 0.082093 | 0.082093 | 0.0 | 6.81 Comm | 0.025254 | 0.025254 | 0.025254 | 0.0 | 2.09 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 0.05 Other | | 0.1081 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 82 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 : 269650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269650 -524.83375 -524.83375 -88.725419 -138.6526 138.58657 -266.11023 -524.83375 0 269700 -524.83388 -524.83388 2.3897572 -8.5520888 0.35447004 15.36689 -524.83388 0 269800 -524.83389 -524.83389 -0.68338584 -3.1202724 1.3303398 -0.26022496 -524.83389 0 269900 -524.83389 -524.83389 0.42967091 0.52491392 0.090285527 0.67381327 -524.83389 0 270000 -524.83389 -524.83389 -0.077984944 0.076521606 -0.12564876 -0.18482768 -524.83389 0 270100 -524.83389 -524.83389 -0.0050006525 -0.021721929 0.0065195632 0.00020040781 -524.83389 0 270140 -524.83389 -524.83389 -5.3246611e-05 0.00050830076 -0.0003969331 -0.00027110749 -524.83389 0 Loop time of 1.02879 on 1 procs for 490 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 = -524.833747561 -524.833888518 -524.833888518 Force two-norm initial, final = 0.265358 6.23984e-07 Force max component initial, final = 0.211216 4.03439e-07 Final line search alpha, max atom move = 1 4.03439e-07 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85302 | 0.85302 | 0.85302 | 0.0 | 82.92 Neigh | 0.034888 | 0.034888 | 0.034888 | 0.0 | 3.39 Comm | 0.024387 | 0.024387 | 0.024387 | 0.0 | 2.37 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.05 Other | | 0.1159 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 55 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270140 -524.80996 -524.80996 -18.66236 -288.1568 142.97804 89.191679 -524.80996 0 270200 -524.81005 -524.81005 -0.075362886 -0.48207323 -0.48816756 0.74415214 -524.81005 0 270300 -524.81005 -524.81005 -0.080144714 -0.12278384 -0.19780737 0.080157068 -524.81005 0 270400 -524.81005 -524.81005 0.0080884594 0.048472998 -0.08929473 0.065087111 -524.81005 0 270500 -524.81005 -524.81005 -0.004176647 -0.0038331731 -0.0064697211 -0.0022270466 -524.81005 0 270512 -524.81005 -524.81005 -0.012482358 -0.052754317 0.0039660028 0.011341241 -524.81005 0 Loop time of 0.736737 on 1 procs for 372 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 = -524.809960223 -524.810046275 -524.810046275 Force two-norm initial, final = 0.268371 4.31252e-05 Force max component initial, final = 0.228701 4.18748e-05 Final line search alpha, max atom move = 1 4.18748e-05 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65345 | 0.65345 | 0.65345 | 0.0 | 88.69 Neigh | 0.014743 | 0.014743 | 0.014743 | 0.0 | 2.00 Comm | 0.013367 | 0.013367 | 0.013367 | 0.0 | 1.81 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.0003686 | 0.0003686 | 0.0003686 | 0.0 | 0.05 Other | | 0.05473 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 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 : 270512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270512 -524.7537 -524.7537 12.661095 -438.67823 93.695181 382.96634 -524.7537 0 270600 -524.75429 -524.75429 1.161288 -0.53534794 2.638336 1.380876 -524.75429 0 270700 -524.75429 -524.75429 1.2109926 0.68228657 3.0286829 -0.077991761 -524.75429 0 270800 -524.75429 -524.75429 0.00056472109 0.014926316 0.011600956 -0.024833108 -524.75429 0 270894 -524.75429 -524.75429 0.00047503881 0.0071611676 -0.0048254386 -0.00091061256 -524.75429 0 Loop time of 0.808763 on 1 procs for 382 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 = -524.753696434 -524.754289116 -524.754289116 Force two-norm initial, final = 0.480632 6.93064e-06 Force max component initial, final = 0.348164 5.68492e-06 Final line search alpha, max atom move = 1 5.68492e-06 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68544 | 0.68544 | 0.68544 | 0.0 | 84.75 Neigh | 0.012344 | 0.012344 | 0.012344 | 0.0 | 1.53 Comm | 0.023071 | 0.023071 | 0.023071 | 0.0 | 2.85 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.05 Other | | 0.08746 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270894 -524.6744 -524.6744 93.436453 -457.81499 93.608812 644.51553 -524.6744 0 270900 -524.67535 -524.67535 24.664218 51.599449 3.7349528 18.658252 -524.67535 0 271000 -524.67585 -524.67585 2.0960787 1.699516 3.428795 1.1599249 -524.67585 0 271100 -524.67586 -524.67586 -0.21500323 -0.43268491 -0.62923142 0.41690666 -524.67586 0 271200 -524.67586 -524.67586 -0.18203954 0.22723246 -0.27678632 -0.49656476 -524.67586 0 271300 -524.67586 -524.67586 0.0036470756 -0.0095639809 0.0026539332 0.017851275 -524.67586 0 271400 -524.67586 -524.67586 5.7238575e-06 5.1169699e-06 5.7947272e-06 6.2598754e-06 -524.67586 0 271500 -524.67586 -524.67586 -1.6492873e-08 -2.5023481e-08 -3.3833673e-08 9.3785341e-09 -524.67586 0 Loop time of 1.30118 on 1 procs for 606 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 = -524.674395929 -524.67585677 -524.67585677 Force two-norm initial, final = 0.654044 3.53854e-11 Force max component initial, final = 0.511549 2.68547e-11 Final line search alpha, max atom move = 1 2.68547e-11 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1238 | 1.1238 | 1.1238 | 0.0 | 86.36 Neigh | 0.018437 | 0.018437 | 0.018437 | 0.0 | 1.42 Comm | 0.018188 | 0.018188 | 0.018188 | 0.0 | 1.40 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.05 Other | | 0.14 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271500 -524.61197 -524.61197 330.95894 168.57319 -6.9704142 831.27405 -524.61197 0 271600 -524.61395 -524.61395 -7.4896217 4.3294335 -13.236867 -13.561431 -524.61395 0 271700 -524.61395 -524.61395 -0.3852679 0.87028359 -0.77121661 -1.2548707 -524.61395 0 271800 -524.61395 -524.61395 -0.70773394 -0.95985368 -1.3222854 0.15893725 -524.61395 0 271900 -524.61395 -524.61395 -0.21611131 1.0852125 0.99233526 -2.7258817 -524.61395 0 271985 -524.61395 -524.61395 -0.0014932262 -0.069067502 0.082652684 -0.018064861 -524.61395 0 Loop time of 0.792046 on 1 procs for 485 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 = -524.611972687 -524.613953357 -524.613953357 Force two-norm initial, final = 0.697816 9.03027e-05 Force max component initial, final = 0.65985 6.56285e-05 Final line search alpha, max atom move = 1 6.56285e-05 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62006 | 0.62006 | 0.62006 | 0.0 | 78.29 Neigh | 0.049313 | 0.049313 | 0.049313 | 0.0 | 6.23 Comm | 0.045719 | 0.045719 | 0.045719 | 0.0 | 5.77 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.01 Modify | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.06 Other | | 0.07641 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 271985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271985 -524.5135 -524.5135 248.03931 -303.36136 100.819 946.66028 -524.5135 0 272000 -524.51616 -524.51616 33.048509 27.890398 30.374613 40.880515 -524.51616 0 272100 -524.51663 -524.51663 -7.9143074 -16.78022 -13.206371 6.2436689 -524.51663 0 272200 -524.51665 -524.51665 1.2203003 0.72898741 1.6950894 1.2368241 -524.51665 0 272300 -524.51665 -524.51665 -0.078653243 -0.10774396 -0.049502558 -0.078713206 -524.51665 0 272391 -524.51665 -524.51665 -0.00019499205 0.0043360993 -0.0033468236 -0.0015742519 -524.51665 0 Loop time of 0.815271 on 1 procs for 406 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.513502936 -524.516650222 -524.516650222 Force two-norm initial, final = 0.82891 1.22484e-05 Force max component initial, final = 0.751639 3.44428e-06 Final line search alpha, max atom move = 1 3.44428e-06 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66508 | 0.66508 | 0.66508 | 0.0 | 81.58 Neigh | 0.054775 | 0.054775 | 0.054775 | 0.0 | 6.72 Comm | 0.016279 | 0.016279 | 0.016279 | 0.0 | 2.00 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.06 Other | | 0.07861 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 110 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 272391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272391 -524.41861 -524.41861 349.57831 -147.06677 130.99795 1064.8038 -524.41861 0 272400 -524.42139 -524.42139 -76.133567 -24.470058 -197.25304 -6.6776038 -524.42139 0 272500 -524.42249 -524.42249 -37.427461 -18.153414 -47.638057 -46.490913 -524.42249 0 272600 -524.42251 -524.42251 0.98305002 1.7752532 0.28803015 0.88586675 -524.42251 0 272700 -524.42251 -524.42251 0.48225517 1.1448811 -0.25123821 0.55312264 -524.42251 0 272800 -524.42251 -524.42251 0.025069286 0.023591415 -0.0091882831 0.060804724 -524.42251 0 272882 -524.42251 -524.42251 0.0029972007 0.0036935243 0.002473988 0.0028240897 -524.42251 0 Loop time of 1.12304 on 1 procs for 491 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.418614115 -524.422506382 -524.422506382 Force two-norm initial, final = 0.898418 5.58568e-06 Force max component initial, final = 0.845666 2.93471e-06 Final line search alpha, max atom move = 1 2.93471e-06 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93657 | 0.93657 | 0.93657 | 0.0 | 83.40 Neigh | 0.082515 | 0.082515 | 0.082515 | 0.0 | 7.35 Comm | 0.016658 | 0.016658 | 0.016658 | 0.0 | 1.48 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.05 Other | | 0.08663 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 71 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 272882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272882 -524.3351 -524.3351 341.03654 -139.54046 109.75809 1052.892 -524.3351 0 272900 -524.33816 -524.33816 -19.380858 -51.63401 23.891916 -30.400481 -524.33816 0 273000 -524.33876 -524.33876 -5.5398287 -0.9631579 -10.068042 -5.5882864 -524.33876 0 273100 -524.33876 -524.33876 -0.20930937 -3.6797143 4.3155602 -1.263774 -524.33876 0 273200 -524.33877 -524.33877 -1.7644855 -1.7349597 -1.6431302 -1.9153667 -524.33877 0 273300 -524.33877 -524.33877 0.0061468383 0.02170411 0.028097557 -0.031361152 -524.33877 0 273388 -524.33877 -524.33877 0.0027025177 0.0040263509 0.0017324961 0.0023487061 -524.33877 0 Loop time of 1.12049 on 1 procs for 506 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 = -524.335104207 -524.33876604 -524.33876604 Force two-norm initial, final = 0.883145 5.36297e-06 Force max component initial, final = 0.836501 3.2002e-06 Final line search alpha, max atom move = 1 3.2002e-06 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87584 | 0.87584 | 0.87584 | 0.0 | 78.17 Neigh | 0.10099 | 0.10099 | 0.10099 | 0.0 | 9.01 Comm | 0.028152 | 0.028152 | 0.028152 | 0.0 | 2.51 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.05 Other | | 0.1149 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 273388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273388 -524.26432 -524.26432 319.11452 -105.16791 87.873063 974.63841 -524.26432 0 273400 -524.2664 -524.2664 -64.575368 -226.35202 -59.820242 92.446159 -524.2664 0 273500 -524.26728 -524.26728 -2.1482263 1.9720578 2.5655401 -10.982277 -524.26728 0 273600 -524.26728 -524.26728 -0.32304873 -0.45927208 0.2671114 -0.77698552 -524.26728 0 273691 -524.26728 -524.26728 0.0090584663 -0.033560608 0.10034995 -0.039613944 -524.26728 0 Loop time of 0.723834 on 1 procs for 303 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.264318833 -524.26728403 -524.26728403 Force two-norm initial, final = 0.811715 9.16627e-05 Force max component initial, final = 0.774585 7.97796e-05 Final line search alpha, max atom move = 1 7.97796e-05 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5171 | 0.5171 | 0.5171 | 0.0 | 71.44 Neigh | 0.089509 | 0.089509 | 0.089509 | 0.0 | 12.37 Comm | 0.03194 | 0.03194 | 0.03194 | 0.0 | 4.41 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.01 Modify | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.04 Other | | 0.08492 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 273691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273691 -524.20969 -524.20969 331.53447 107.08196 55.454325 832.06712 -524.20969 0 273700 -524.21127 -524.21127 -52.84091 25.190164 -153.853 -29.85989 -524.21127 0 273800 -524.21193 -524.21193 -1.0901839 0.90028632 -1.5235804 -2.6472576 -524.21193 0 273900 -524.21193 -524.21193 2.8387883 0.87852454 4.1361809 3.5016594 -524.21193 0 274000 -524.21193 -524.21193 0.009097045 0.89770225 -1.1240348 0.25362373 -524.21193 0 274100 -524.21193 -524.21193 -0.2921435 0.019435518 -0.6312354 -0.26463063 -524.21193 0 274193 -524.21193 -524.21193 0.00018421734 -6.0186338e-05 0.0001990535 0.00041378487 -524.21193 0 Loop time of 0.948711 on 1 procs for 502 steps with 116 atoms 56.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.209685675 -524.211933699 -524.211933699 Force two-norm initial, final = 0.69469 1.73486e-06 Force max component initial, final = 0.661498 3.98744e-07 Final line search alpha, max atom move = 1 3.98744e-07 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76577 | 0.76577 | 0.76577 | 0.0 | 80.72 Neigh | 0.048098 | 0.048098 | 0.048098 | 0.0 | 5.07 Comm | 0.017537 | 0.017537 | 0.017537 | 0.0 | 1.85 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.05 Other | | 0.1167 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 274193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274193 -524.17404 -524.17404 299.03898 222.94886 40.811055 633.35701 -524.17404 0 274200 -524.17482 -524.17482 -17.223156 -133.93887 -19.41718 101.68658 -524.17482 0 274300 -524.17533 -524.17533 0.47398659 1.8141824 -0.63172892 0.23950626 -524.17533 0 274400 -524.17533 -524.17533 -2.5299273 -3.7254135 -0.85069146 -3.013677 -524.17533 0 274500 -524.17533 -524.17533 -1.2336867 -0.90051174 -2.2153991 -0.58514936 -524.17533 0 274600 -524.17533 -524.17533 0.033862913 0.016994655 0.049863369 0.034730715 -524.17533 0 274700 -524.17533 -524.17533 7.2588219e-05 -0.00021039734 1.3581669e-05 0.00041458033 -524.17533 0 274702 -524.17533 -524.17533 2.7254306e-05 0.00033355676 -0.00042827048 0.00017647664 -524.17533 0 Loop time of 0.832597 on 1 procs for 509 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.174044613 -524.175330677 -524.175330677 Force two-norm initial, final = 0.554384 4.61871e-07 Force max component initial, final = 0.503679 3.40687e-07 Final line search alpha, max atom move = 1 3.40687e-07 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6812 | 0.6812 | 0.6812 | 0.0 | 81.82 Neigh | 0.072636 | 0.072636 | 0.072636 | 0.0 | 8.72 Comm | 0.014779 | 0.014779 | 0.014779 | 0.0 | 1.78 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 0.06 Other | | 0.06336 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274702 -524.15433 -524.15433 132.49802 8.6322623 12.488401 376.3734 -524.15433 0 274800 -524.15476 -524.15476 1.6907746 2.4620719 1.2697396 1.3405124 -524.15476 0 274900 -524.15476 -524.15476 -1.5116463 -1.4887523 -1.7665164 -1.2796703 -524.15476 0 275000 -524.15476 -524.15476 0.00061051817 0.001148515 -0.00058008934 0.0012631288 -524.15476 0 275100 -524.15476 -524.15476 2.6541938e-07 -3.0064601e-05 3.3934915e-05 -3.0740562e-06 -524.15476 0 275106 -524.15476 -524.15476 0.00015056565 0.00014566795 0.00016137397 0.00014465504 -524.15476 0 Loop time of 0.593992 on 1 procs for 404 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 = -524.154333985 -524.154756284 -524.154756284 Force two-norm initial, final = 0.30999 2.10016e-07 Force max component initial, final = 0.299387 1.28384e-07 Final line search alpha, max atom move = 1 1.28384e-07 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50434 | 0.50434 | 0.50434 | 0.0 | 84.91 Neigh | 0.025189 | 0.025189 | 0.025189 | 0.0 | 4.24 Comm | 0.021766 | 0.021766 | 0.021766 | 0.0 | 3.66 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.06 Other | | 0.04226 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 46 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 275106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275106 -524.14637 -524.14637 65.022731 -16.767952 -3.9230064 215.75915 -524.14637 0 275200 -524.14647 -524.14647 4.7651036 12.300825 0.39438829 1.6000975 -524.14647 0 275300 -524.14647 -524.14647 0.045007391 0.42302562 0.017743939 -0.30574739 -524.14647 0 275400 -524.14647 -524.14647 0.074847382 0.11367226 0.15344609 -0.042576202 -524.14647 0 275467 -524.14647 -524.14647 -0.022924997 0.06098581 -0.14090567 0.011144871 -524.14647 0 Loop time of 0.542101 on 1 procs for 361 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 = -524.14637296 -524.146474299 -524.146474299 Force two-norm initial, final = 0.175008 0.00012963 Force max component initial, final = 0.171647 0.000112107 Final line search alpha, max atom move = 1 0.000112107 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46079 | 0.46079 | 0.46079 | 0.0 | 85.00 Neigh | 0.015175 | 0.015175 | 0.015175 | 0.0 | 2.80 Comm | 0.01044 | 0.01044 | 0.01044 | 0.0 | 1.93 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.01 Modify | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.07 Other | | 0.05526 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 275467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275467 -524.15034 -524.15034 47.068888 65.233179 -16.705249 92.678734 -524.15034 0 275500 -524.15035 -524.15035 -3.2577194 -5.1274111 -1.8182504 -2.8274967 -524.15035 0 275600 -524.15035 -524.15035 0.55969292 -0.81144056 1.4324827 1.0580366 -524.15035 0 275700 -524.15035 -524.15035 0.016820624 0.10311909 0.046514886 -0.0991721 -524.15035 0 275800 -524.15035 -524.15035 0.04287389 0.080335125 0.046137747 0.0021487987 -524.15035 0 275807 -524.15035 -524.15035 -0.010348365 0.04489152 -0.035714537 -0.040222078 -524.15035 0 Loop time of 0.666447 on 1 procs for 340 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 = -524.15033522 -524.150350011 -524.150350011 Force two-norm initial, final = 0.0925427 7.65362e-05 Force max component initial, final = 0.0737355 3.57162e-05 Final line search alpha, max atom move = 1 3.57162e-05 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59431 | 0.59431 | 0.59431 | 0.0 | 89.18 Neigh | 0.003617 | 0.003617 | 0.003617 | 0.0 | 0.54 Comm | 0.008961 | 0.008961 | 0.008961 | 0.0 | 1.34 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.05 Other | | 0.05914 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 275807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275807 -524.16661 -524.16661 -9.341426 51.026207 -28.909033 -50.141453 -524.16661 0 275900 -524.16673 -524.16673 -0.067867023 0.28941929 -0.057429364 -0.43559099 -524.16673 0 276000 -524.16673 -524.16673 0.081485402 0.077758516 0.1187856 0.047912086 -524.16673 0 276100 -524.16673 -524.16673 -0.00034613014 0.0049446649 -0.0014993299 -0.0044837254 -524.16673 0 276200 -524.16673 -524.16673 8.0037724e-06 -0.00022908406 0.00024344025 9.6551301e-06 -524.16673 0 276290 -524.16673 -524.16673 -1.6898927e-08 -4.7801907e-08 1.4448082e-08 -1.7342955e-08 -524.16673 0 Loop time of 0.943286 on 1 procs for 483 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 = -524.166608731 -524.166731265 -524.166731265 Force two-norm initial, final = 0.0847608 5.22834e-11 Force max component initial, final = 0.0405979 3.80307e-11 Final line search alpha, max atom move = 1 3.80307e-11 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8235 | 0.8235 | 0.8235 | 0.0 | 87.30 Neigh | 0.021558 | 0.021558 | 0.021558 | 0.0 | 2.29 Comm | 0.025206 | 0.025206 | 0.025206 | 0.0 | 2.67 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.05 Other | | 0.07246 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276290 -524.19861 -524.19861 -147.01022 -152.7849 -41.593264 -246.65251 -524.19861 0 276300 -524.19912 -524.19912 -17.370291 73.772518 -22.848599 -103.03479 -524.19912 0 276400 -524.19925 -524.19925 -0.38594509 -8.372488 5.2400943 1.9745584 -524.19925 0 276500 -524.19925 -524.19925 -0.99018118 -0.45580424 -1.9323497 -0.58238963 -524.19925 0 276600 -524.19925 -524.19925 0.18047702 0.32615467 0.15094242 0.064333976 -524.19925 0 276676 -524.19925 -524.19925 -0.00089384002 -0.011149931 -0.014816271 0.023284682 -524.19925 0 Loop time of 0.866798 on 1 procs for 386 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 = -524.19861354 -524.199252356 -524.199252356 Force two-norm initial, final = 0.260386 2.82159e-05 Force max component initial, final = 0.196236 1.85244e-05 Final line search alpha, max atom move = 1 1.85244e-05 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78215 | 0.78215 | 0.78215 | 0.0 | 90.23 Neigh | 0.014304 | 0.014304 | 0.014304 | 0.0 | 1.65 Comm | 0.025625 | 0.025625 | 0.025625 | 0.0 | 2.96 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.04 Other | | 0.04428 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276676 -524.2491 -524.2491 -158.03584 -73.721049 -41.063695 -359.32276 -524.2491 0 276700 -524.25009 -524.25009 -6.6305938 -11.847603 0.57540896 -8.6195877 -524.25009 0 276800 -524.25023 -524.25023 3.9160597 10.501743 -1.1665259 2.4129619 -524.25023 0 276900 -524.25024 -524.25024 -0.03855328 -0.097369797 -0.12707468 0.10878464 -524.25024 0 277000 -524.25024 -524.25024 0.039814315 0.046953771 0.046136573 0.026352602 -524.25024 0 277064 -524.25024 -524.25024 -0.014791979 -0.031831531 -0.014900466 0.0023560604 -524.25024 0 Loop time of 0.941312 on 1 procs for 388 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 = -524.249095561 -524.250235375 -524.250235375 Force two-norm initial, final = 0.329891 2.83398e-05 Force max component initial, final = 0.285828 2.53164e-05 Final line search alpha, max atom move = 1 2.53164e-05 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71264 | 0.71264 | 0.71264 | 0.0 | 75.71 Neigh | 0.096901 | 0.096901 | 0.096901 | 0.0 | 10.29 Comm | 0.033683 | 0.033683 | 0.033683 | 0.0 | 3.58 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.05 Other | | 0.09755 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 81 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 277064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277064 -524.31492 -524.31492 -98.029308 148.34629 -29.538433 -412.89578 -524.31492 0 277100 -524.3162 -524.3162 13.682047 25.510127 -16.010046 31.546062 -524.3162 0 277200 -524.31633 -524.31633 6.3168373 4.7002039 9.8740216 4.3762863 -524.31633 0 277300 -524.31634 -524.31634 -0.89057737 -0.66045885 1.2573279 -3.2686011 -524.31634 0 277400 -524.31634 -524.31634 -0.12497954 0.35133306 -1.0946706 0.36839893 -524.31634 0 277500 -524.31634 -524.31634 -0.001474593 -0.0033872874 -0.0024778051 0.0014413134 -524.31634 0 277553 -524.31634 -524.31634 0.0075164939 0.007713415 0.0072210873 0.0076149793 -524.31634 0 Loop time of 1.01594 on 1 procs for 489 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 = -524.314919995 -524.316336494 -524.316336494 Force two-norm initial, final = 0.387561 1.13742e-05 Force max component initial, final = 0.328375 6.133e-06 Final line search alpha, max atom move = 1 6.133e-06 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85538 | 0.85538 | 0.85538 | 0.0 | 84.20 Neigh | 0.065718 | 0.065718 | 0.065718 | 0.0 | 6.47 Comm | 0.038606 | 0.038606 | 0.038606 | 0.0 | 3.80 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00042939 | 0.00042939 | 0.00042939 | 0.0 | 0.04 Other | | 0.05572 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 91 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 277553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277553 -524.3913 -524.3913 -117.25696 198.5629 -44.760822 -505.57296 -524.3913 0 277600 -524.39302 -524.39302 -40.190079 -63.467507 8.3345682 -65.437298 -524.39302 0 277700 -524.39315 -524.39315 1.21676 3.5180031 1.8671494 -1.7348725 -524.39315 0 277800 -524.39315 -524.39315 0.26682639 -0.12452301 -0.42596819 1.3509704 -524.39315 0 277900 -524.39315 -524.39315 0.041587335 0.16533578 -0.045474047 0.0049002697 -524.39315 0 277937 -524.39315 -524.39315 -0.01161882 -0.033142234 -0.029698478 0.027984252 -524.39315 0 Loop time of 0.801787 on 1 procs for 384 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.391295623 -524.393151184 -524.393151184 Force two-norm initial, final = 0.472151 4.34606e-05 Force max component initial, final = 0.402007 2.63453e-05 Final line search alpha, max atom move = 1 2.63453e-05 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69747 | 0.69747 | 0.69747 | 0.0 | 86.99 Neigh | 0.044649 | 0.044649 | 0.044649 | 0.0 | 5.57 Comm | 0.011937 | 0.011937 | 0.011937 | 0.0 | 1.49 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.01 Modify | 0.00035334 | 0.00035334 | 0.00035334 | 0.0 | 0.04 Other | | 0.04731 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 277937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277937 -524.47666 -524.47666 -172.61874 149.25718 -61.468244 -605.64516 -524.47666 0 278000 -524.47895 -524.47895 -22.734209 -12.920348 -13.697917 -41.584361 -524.47895 0 278100 -524.479 -524.479 8.3031835 14.114514 4.0228802 6.7721564 -524.479 0 278200 -524.479 -524.479 0.61125032 -0.79447764 1.0921691 1.5360595 -524.479 0 278300 -524.479 -524.479 0.26313637 -3.5313684 1.2147857 3.1059918 -524.479 0 278400 -524.479 -524.479 -0.026580681 -0.0053000058 -0.041645397 -0.032796641 -524.479 0 278461 -524.479 -524.479 0.001365059 0.0013936445 -0.0063930817 0.0090946143 -524.479 0 Loop time of 1.06589 on 1 procs for 524 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 = -524.476656176 -524.478998904 -524.478998904 Force two-norm initial, final = 0.539329 1.52657e-05 Force max component initial, final = 0.481475 7.23033e-06 Final line search alpha, max atom move = 1 7.23033e-06 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86541 | 0.86541 | 0.86541 | 0.0 | 81.19 Neigh | 0.037412 | 0.037412 | 0.037412 | 0.0 | 3.51 Comm | 0.037595 | 0.037595 | 0.037595 | 0.0 | 3.53 Output | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.01 Modify | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.05 Other | | 0.1249 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278461 -524.566 -524.566 -164.71893 227.14606 -62.857674 -658.44517 -524.566 0 278500 -524.56806 -524.56806 8.7985669 -75.091313 -0.51233779 101.99935 -524.56806 0 278600 -524.56817 -524.56817 -3.5179566 -3.3667891 -0.33868283 -6.8483978 -524.56817 0 278700 -524.56817 -524.56817 1.2349444 1.1663641 0.65396057 1.8845085 -524.56817 0 278800 -524.56817 -524.56817 -0.0096271878 0.075296441 -0.42411654 0.31993853 -524.56817 0 278900 -524.56817 -524.56817 0.0059751189 0.00039662083 0.015086444 0.0024422922 -524.56817 0 279000 -524.56817 -524.56817 -3.9449125e-05 -0.0004260595 9.182741e-05 0.00021588472 -524.56817 0 279100 -524.56817 -524.56817 -1.2044284e-05 -1.4443306e-05 -1.0835064e-05 -1.085448e-05 -524.56817 0 279108 -524.56817 -524.56817 -1.7532987e-06 -4.8461228e-06 -1.8917903e-07 -2.2459425e-07 -524.56817 0 Loop time of 1.32758 on 1 procs for 647 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 = -524.565997068 -524.568174165 -524.568174165 Force two-norm initial, final = 0.590787 1.14625e-08 Force max component initial, final = 0.523313 3.8503e-09 Final line search alpha, max atom move = 1 3.8503e-09 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1421 | 1.1421 | 1.1421 | 0.0 | 86.03 Neigh | 0.038918 | 0.038918 | 0.038918 | 0.0 | 2.93 Comm | 0.050124 | 0.050124 | 0.050124 | 0.0 | 3.78 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00062752 | 0.00062752 | 0.00062752 | 0.0 | 0.05 Other | | 0.09566 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279108 -524.64982 -524.64982 -224.25434 236.06008 -76.735878 -832.08724 -524.64982 0 279200 -524.65231 -524.65231 -22.377051 -33.762987 -33.361125 -0.0070390897 -524.65231 0 279300 -524.65237 -524.65237 1.1441954 0.62922656 0.26598513 2.5373744 -524.65237 0 279400 -524.65237 -524.65237 1.7001954 0.76782847 3.3951853 0.93757249 -524.65237 0 279500 -524.65238 -524.65238 0.99903441 2.5746624 1.4506936 -1.0282528 -524.65238 0 279600 -524.65238 -524.65238 -0.27953477 -0.30110018 -0.29211993 -0.24538418 -524.65238 0 279700 -524.65238 -524.65238 0.022874565 0.002129215 0.013494773 0.052999707 -524.65238 0 279796 -524.65238 -524.65238 0.018268739 0.013130025 0.03051684 0.011159354 -524.65238 0 Loop time of 1.37515 on 1 procs for 688 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 = -524.649823616 -524.652375216 -524.652375216 Force two-norm initial, final = 0.715728 2.84253e-05 Force max component initial, final = 0.661193 2.42436e-05 Final line search alpha, max atom move = 1 2.42436e-05 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1139 | 1.1139 | 1.1139 | 0.0 | 81.00 Neigh | 0.088345 | 0.088345 | 0.088345 | 0.0 | 6.42 Comm | 0.047377 | 0.047377 | 0.047377 | 0.0 | 3.45 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.0006094 | 0.0006094 | 0.0006094 | 0.0 | 0.04 Other | | 0.1248 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 90 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279796 -524.72097 -524.72097 -299.98855 158.90846 -121.66753 -937.20659 -524.72097 0 279800 -524.7219 -524.7219 -813.15679 -1170.7522 -313.36281 -955.35534 -524.7219 0 279900 -524.7235 -524.7235 -2.3324128 -2.4232173 -17.338739 12.764718 -524.7235 0 280000 -524.72351 -524.72351 -0.5534216 -16.123842 9.9341446 4.5294322 -524.72351 0 280100 -524.72351 -524.72351 0.27074021 -0.21708561 0.033328393 0.99597786 -524.72351 0 280200 -524.72351 -524.72351 0.068561054 -0.078950196 -0.14247862 0.42711198 -524.72351 0 280216 -524.72351 -524.72351 -0.05449785 0.010471644 -0.11927223 -0.054692965 -524.72351 0 Loop time of 0.91153 on 1 procs for 420 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 = -524.720972165 -524.723512863 -524.723512863 Force two-norm initial, final = 0.780246 0.000110014 Force max component initial, final = 0.744524 9.47254e-05 Final line search alpha, max atom move = 1 9.47254e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71558 | 0.71558 | 0.71558 | 0.0 | 78.50 Neigh | 0.10849 | 0.10849 | 0.10849 | 0.0 | 11.90 Comm | 0.045749 | 0.045749 | 0.045749 | 0.0 | 5.02 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.0004096 | 0.0004096 | 0.0004096 | 0.0 | 0.04 Other | | 0.04122 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 280216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280216 -524.76993 -524.76993 -258.78175 92.417592 -130.45393 -738.30892 -524.76993 0 280300 -524.77123 -524.77123 -0.63312437 18.415696 -8.7307684 -11.584301 -524.77123 0 280400 -524.77125 -524.77125 -0.38794858 -1.8715998 5.3192177 -4.6114637 -524.77125 0 280500 -524.77125 -524.77125 0.094603335 0.025552247 0.1064089 0.15184886 -524.77125 0 280589 -524.77125 -524.77125 -0.0029800546 0.0080753483 0.0067232529 -0.023738765 -524.77125 0 Loop time of 0.815092 on 1 procs for 373 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 = -524.769930761 -524.771253066 -524.771253066 Force two-norm initial, final = 0.611213 2.28407e-05 Force max component initial, final = 0.586343 1.88543e-05 Final line search alpha, max atom move = 1 1.88543e-05 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71886 | 0.71886 | 0.71886 | 0.0 | 88.19 Neigh | 0.05142 | 0.05142 | 0.05142 | 0.0 | 6.31 Comm | 0.012225 | 0.012225 | 0.012225 | 0.0 | 1.50 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.04 Other | | 0.03217 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 76 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 : 280589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280589 -524.78653 -524.78653 -136.22721 35.465445 -83.299818 -360.84725 -524.78653 0 280600 -524.78665 -524.78665 -159.36175 -183.84346 -211.97327 -82.268513 -524.78665 0 280700 -524.78675 -524.78675 15.719093 5.8232119 4.6762029 36.657865 -524.78675 0 280800 -524.78675 -524.78675 1.2434815 -2.0222114 1.3280684 4.4245876 -524.78675 0 280900 -524.78675 -524.78675 0.31570195 1.1797624 -0.22415428 -0.0085022617 -524.78675 0 281000 -524.78675 -524.78675 0.27983832 0.23013156 0.37633915 0.23304424 -524.78675 0 281100 -524.78675 -524.78675 0.00019603609 0.0012654548 -0.00013948892 -0.00053785761 -524.78675 0 281145 -524.78675 -524.78675 -0.00010458366 -0.00011104406 3.2986191e-05 -0.00023569311 -524.78675 0 Loop time of 1.15904 on 1 procs for 556 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.786528557 -524.786751589 -524.786751589 Force two-norm initial, final = 0.297918 5.15403e-07 Force max component initial, final = 0.286509 1.87145e-07 Final line search alpha, max atom move = 1 1.87145e-07 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92777 | 0.92777 | 0.92777 | 0.0 | 80.05 Neigh | 0.091187 | 0.091187 | 0.091187 | 0.0 | 7.87 Comm | 0.047834 | 0.047834 | 0.047834 | 0.0 | 4.13 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.05 Other | | 0.09158 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 82 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 281145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281145 -524.76598 -524.76598 -9.1257254 -48.544804 -25.208052 46.37568 -524.76598 0 281200 -524.76609 -524.76609 0.50219436 -3.1743663 2.1233945 2.557555 -524.76609 0 281300 -524.76609 -524.76609 1.4251486 0.98752843 2.7563384 0.53157913 -524.76609 0 281400 -524.76609 -524.76609 0.00069277124 -0.39945667 0.012277233 0.38925776 -524.76609 0 281500 -524.76609 -524.76609 0.080593252 0.12942299 0.074130571 0.038226198 -524.76609 0 281572 -524.76609 -524.76609 0.0013093743 0.024912704 -0.020300307 -0.00068427442 -524.76609 0 Loop time of 0.82218 on 1 procs for 427 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 = -524.765981545 -524.766087015 -524.766087015 Force two-norm initial, final = 0.081723 2.57367e-05 Force max component initial, final = 0.0385401 1.9779e-05 Final line search alpha, max atom move = 1 1.9779e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71226 | 0.71226 | 0.71226 | 0.0 | 86.63 Neigh | 0.018345 | 0.018345 | 0.018345 | 0.0 | 2.23 Comm | 0.023194 | 0.023194 | 0.023194 | 0.0 | 2.82 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.05 Other | | 0.06792 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 281572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281572 -524.7099 -524.7099 109.48273 -133.12665 35.758787 425.81605 -524.7099 0 281600 -524.71074 -524.71074 -80.915195 -35.294505 -117.10905 -90.342029 -524.71074 0 281700 -524.71081 -524.71081 0.87916234 -0.026490231 1.9124445 0.75153274 -524.71081 0 281800 -524.71082 -524.71082 0.58871679 0.51632803 0.7412832 0.50853913 -524.71082 0 281900 -524.71082 -524.71082 -0.018918076 -0.097638097 0.066091503 -0.025207633 -524.71082 0 282000 -524.71082 -524.71082 -0.024650405 0.0005704033 -0.022097021 -0.052424598 -524.71082 0 282100 -524.71082 -524.71082 -1.4768852e-05 -0.00014126771 0.00014409376 -4.7132609e-05 -524.71082 0 282193 -524.71082 -524.71082 8.7363625e-07 1.1493055e-06 9.6696497e-07 5.0463834e-07 -524.71082 0 Loop time of 1.23364 on 1 procs for 621 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 = -524.709904815 -524.710815049 -524.710815049 Force two-norm initial, final = 0.382525 1.30124e-09 Force max component initial, final = 0.338061 9.12641e-10 Final line search alpha, max atom move = 1 9.12641e-10 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0775 | 1.0775 | 1.0775 | 0.0 | 87.34 Neigh | 0.02808 | 0.02808 | 0.02808 | 0.0 | 2.28 Comm | 0.048016 | 0.048016 | 0.048016 | 0.0 | 3.89 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00059152 | 0.00059152 | 0.00059152 | 0.0 | 0.05 Other | | 0.07939 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 282193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282193 -524.62508 -524.62508 215.96946 -184.01468 94.376239 737.54683 -524.62508 0 282200 -524.62656 -524.62656 -21.772946 -1.8380369 -222.29008 158.80928 -524.62656 0 282300 -524.62736 -524.62736 -1.3227525 -0.2167113 -1.231839 -2.5197074 -524.62736 0 282400 -524.62736 -524.62736 -0.65535815 -1.2716887 -0.57463856 -0.1197472 -524.62736 0 282500 -524.62736 -524.62736 -1.5071766 -2.1906379 -1.813655 -0.51723697 -524.62736 0 282600 -524.62736 -524.62736 -0.34077009 -0.084168187 -0.68134481 -0.25679728 -524.62736 0 282700 -524.62736 -524.62736 0.16525251 0.020818772 0.26694427 0.20799449 -524.62736 0 282800 -524.62736 -524.62736 0.97497171 1.3564351 0.93077769 0.63770238 -524.62736 0 282900 -524.62736 -524.62736 0.024348491 0.012880946 0.035394473 0.024770053 -524.62736 0 283000 -524.62736 -524.62736 -0.0018667502 0.0045623601 -0.0056005673 -0.0045620433 -524.62736 0 283098 -524.62736 -524.62736 2.1396543e-05 2.5223144e-05 2.7901486e-05 1.1065e-05 -524.62736 0 Loop time of 1.6226 on 1 procs for 905 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 = -524.625081825 -524.627360918 -524.627360918 Force two-norm initial, final = 0.644467 4.49618e-08 Force max component initial, final = 0.585613 2.21574e-08 Final line search alpha, max atom move = 1 2.21574e-08 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4068 | 1.4068 | 1.4068 | 0.0 | 86.70 Neigh | 0.053346 | 0.053346 | 0.053346 | 0.0 | 3.29 Comm | 0.048012 | 0.048012 | 0.048012 | 0.0 | 2.96 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00083208 | 0.00083208 | 0.00083208 | 0.0 | 0.05 Other | | 0.1134 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 283098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283098 -524.52191 -524.52191 315.21755 -172.35278 146.1757 971.82973 -524.52191 0 283100 -524.5221 -524.5221 59.632522 197.92557 138.03853 -157.06654 -524.5221 0 283200 -524.52567 -524.52567 0.9100425 11.41044 -15.982022 7.3017096 -524.52567 0 283300 -524.52568 -524.52568 1.6588803 1.4421093 2.6271427 0.90738881 -524.52568 0 283400 -524.52569 -524.52569 0.82465987 -0.20310031 1.0652607 1.6118192 -524.52569 0 283500 -524.52569 -524.52569 -0.45431169 0.5398627 -0.90165398 -1.0011438 -524.52569 0 283600 -524.52569 -524.52569 -0.005724828 -0.0031310356 -0.0044243523 -0.0096190962 -524.52569 0 283620 -524.52569 -524.52569 -0.00097636603 -0.0035697349 0.0012364442 -0.0005958074 -524.52569 0 Loop time of 0.610011 on 1 procs for 522 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 = -524.521905762 -524.52568586 -524.52568586 Force two-norm initial, final = 0.83604 3.56705e-06 Force max component initial, final = 0.771798 2.83631e-06 Final line search alpha, max atom move = 1 2.83631e-06 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48261 | 0.48261 | 0.48261 | 0.0 | 79.11 Neigh | 0.052741 | 0.052741 | 0.052741 | 0.0 | 8.65 Comm | 0.032097 | 0.032097 | 0.032097 | 0.0 | 5.26 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.09 Other | | 0.04194 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 79 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 283620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283620 -524.41271 -524.41271 382.22578 -120.08332 152.97281 1113.7878 -524.41271 0 283700 -524.41754 -524.41754 5.5385831 -8.2168819 15.13986 9.6927718 -524.41754 0 283800 -524.41759 -524.41759 -3.8022042 -2.5743198 -0.71598945 -8.1163034 -524.41759 0 283900 -524.41759 -524.41759 -0.52421414 -0.76352743 -0.35612745 -0.45298753 -524.41759 0 284000 -524.41759 -524.41759 0.070714032 0.48813688 -0.068311149 -0.20768363 -524.41759 0 284100 -524.41759 -524.41759 -0.0032443369 -0.0007609066 0.034498622 -0.043470727 -524.41759 0 284200 -524.41759 -524.41759 -0.0001634397 -0.00013584318 -0.00014584811 -0.00020862783 -524.41759 0 284300 -524.41759 -524.41759 -1.3619263e-07 -3.4332132e-07 -3.4432473e-07 2.7906814e-07 -524.41759 0 284329 -524.41759 -524.41759 5.7591302e-08 -1.3695405e-07 1.0378126e-06 -7.280846e-07 -524.41759 0 Loop time of 1.06043 on 1 procs for 709 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 = -524.41271275 -524.417591301 -524.417591301 Force two-norm initial, final = 0.945317 1.0393e-09 Force max component initial, final = 0.884816 8.24743e-10 Final line search alpha, max atom move = 1 8.24743e-10 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93204 | 0.93204 | 0.93204 | 0.0 | 87.89 Neigh | 0.035932 | 0.035932 | 0.035932 | 0.0 | 3.39 Comm | 0.019994 | 0.019994 | 0.019994 | 0.0 | 1.89 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.06 Other | | 0.07169 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 75 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 : 284329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284329 -524.30894 -524.30894 370.20248 -110.66449 95.118247 1126.1537 -524.30894 0 284400 -524.31357 -524.31357 18.840315 41.834245 -22.951227 37.637928 -524.31357 0 284500 -524.31365 -524.31365 -6.2225606 -1.0725981 -11.712173 -5.8829106 -524.31365 0 284600 -524.31365 -524.31365 2.0424755 2.6167692 2.4846251 1.0260323 -524.31365 0 284700 -524.31366 -524.31366 2.9379053 2.8998767 3.2464932 2.6673461 -524.31366 0 284800 -524.31366 -524.31366 -0.047443331 -0.04456909 -0.04226918 -0.055491724 -524.31366 0 284869 -524.31366 -524.31366 0.0011193653 -0.00034355337 3.8559604e-05 0.0036630898 -524.31366 0 Loop time of 1.14481 on 1 procs for 540 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 = -524.308942999 -524.313655145 -524.313655145 Force two-norm initial, final = 0.947775 2.93354e-06 Force max component initial, final = 0.894993 2.91098e-06 Final line search alpha, max atom move = 1 2.91098e-06 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93749 | 0.93749 | 0.93749 | 0.0 | 81.89 Neigh | 0.12231 | 0.12231 | 0.12231 | 0.0 | 10.68 Comm | 0.017363 | 0.017363 | 0.017363 | 0.0 | 1.52 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.04 Other | | 0.06702 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 108 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 284869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284869 -524.21496 -524.21496 201.77038 -288.42296 -46.300437 940.03455 -524.21496 0 284900 -524.21801 -524.21801 138.72264 285.63032 32.603385 97.934227 -524.21801 0 285000 -524.21843 -524.21843 -2.6315186 -3.2388894 -0.66333392 -3.9923326 -524.21843 0 285100 -524.21843 -524.21843 -0.045483263 0.16604338 -1.3226501 1.0201569 -524.21843 0 285200 -524.21843 -524.21843 0.074757189 -0.54317088 -0.048497838 0.81594029 -524.21843 0 285300 -524.21843 -524.21843 -0.057060273 0.0063586664 -0.04449117 -0.13304832 -524.21843 0 285400 -524.21843 -524.21843 -0.0019296205 -0.001910956 -0.0045544021 0.00067649663 -524.21843 0 285475 -524.21843 -524.21843 0.00063497439 0.00068328445 0.00069697921 0.00052465951 -524.21843 0 Loop time of 1.16573 on 1 procs for 606 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 = -524.214964645 -524.21843021 -524.21843021 Force two-norm initial, final = 0.821228 1.18194e-06 Force max component initial, final = 0.74737 5.54283e-07 Final line search alpha, max atom move = 1 5.54283e-07 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94989 | 0.94989 | 0.94989 | 0.0 | 81.48 Neigh | 0.067263 | 0.067263 | 0.067263 | 0.0 | 5.77 Comm | 0.043637 | 0.043637 | 0.043637 | 0.0 | 3.74 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 0.05 Other | | 0.1042 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 285475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285475 -524.13093 -524.13093 169.3977 -217.36286 -79.408688 804.96464 -524.13093 0 285500 -524.13315 -524.13315 -35.548987 -48.579228 -33.36691 -24.700825 -524.13315 0 285600 -524.13342 -524.13342 34.298567 22.997082 37.62682 42.271798 -524.13342 0 285700 -524.13344 -524.13344 0.12739634 1.0822472 -1.4315887 0.73153055 -524.13344 0 285800 -524.13344 -524.13344 0.24456034 0.13751355 0.30096727 0.29520021 -524.13344 0 285900 -524.13344 -524.13344 -0.077182026 0.12919094 -0.19044852 -0.17028849 -524.13344 0 286000 -524.13344 -524.13344 -0.0065546239 0.0010039653 0.004337909 -0.025005746 -524.13344 0 286095 -524.13344 -524.13344 0.0018553081 0.0027272728 0.0012786551 0.0015599964 -524.13344 0 Loop time of 1.09522 on 1 procs for 620 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 = -524.130926723 -524.133439429 -524.133439429 Force two-norm initial, final = 0.700828 3.89399e-06 Force max component initial, final = 0.640159 2.16953e-06 Final line search alpha, max atom move = 1 2.16953e-06 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9135 | 0.9135 | 0.9135 | 0.0 | 83.41 Neigh | 0.079795 | 0.079795 | 0.079795 | 0.0 | 7.29 Comm | 0.033395 | 0.033395 | 0.033395 | 0.0 | 3.05 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.06 Other | | 0.06782 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 118 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 286095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286095 -524.06141 -524.06141 207.12267 -7.4419246 -79.150809 707.96076 -524.06141 0 286100 -524.06267 -524.06267 -277.53666 -255.04053 -247.14119 -330.42828 -524.06267 0 286200 -524.06342 -524.06342 -9.4568363 -2.9753765 -23.429027 -1.9661049 -524.06342 0 286300 -524.06342 -524.06342 0.63258326 0.7814971 0.4982249 0.61802777 -524.06342 0 286400 -524.06342 -524.06342 1.5892572 2.6564177 0.96684432 1.1445095 -524.06342 0 286500 -524.06342 -524.06342 0.045365945 -0.35781045 0.19615773 0.29775056 -524.06342 0 286540 -524.06342 -524.06342 0.00074638837 0.00070580513 0.005241731 -0.0037083711 -524.06342 0 Loop time of 0.758373 on 1 procs for 445 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 = -524.061407411 -524.063424063 -524.063424063 Force two-norm initial, final = 0.598797 1.40382e-05 Force max component initial, final = 0.563138 4.17069e-06 Final line search alpha, max atom move = 1 4.17069e-06 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64504 | 0.64504 | 0.64504 | 0.0 | 85.06 Neigh | 0.029035 | 0.029035 | 0.029035 | 0.0 | 3.83 Comm | 0.014519 | 0.014519 | 0.014519 | 0.0 | 1.91 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.06 Other | | 0.06922 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 286540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286540 -524.01137 -524.01137 252.60838 194.46309 -60.080929 623.44298 -524.01137 0 286600 -524.01288 -524.01288 21.729318 86.360343 -28.13448 6.9620893 -524.01288 0 286700 -524.01291 -524.01291 1.5591077 1.1572176 -1.749906 5.2700114 -524.01291 0 286800 -524.01291 -524.01291 0.015298802 0.016169376 -0.018662722 0.048389753 -524.01291 0 286900 -524.01291 -524.01291 8.15209e-05 0.0012184753 -0.00027731635 -0.00069659621 -524.01291 0 286971 -524.01291 -524.01291 0.00027241455 0.00083774188 -0.00041259535 0.00039209711 -524.01291 0 Loop time of 1.04409 on 1 procs for 431 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 = -524.011373384 -524.012914273 -524.012914273 Force two-norm initial, final = 0.546726 9.97847e-07 Force max component initial, final = 0.496028 6.66642e-07 Final line search alpha, max atom move = 1 6.66642e-07 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87023 | 0.87023 | 0.87023 | 0.0 | 83.35 Neigh | 0.047375 | 0.047375 | 0.047375 | 0.0 | 4.54 Comm | 0.023744 | 0.023744 | 0.023744 | 0.0 | 2.27 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.05 Other | | 0.1022 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 286971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286971 -523.98167 -523.98167 175.57578 121.15906 -44.826539 450.39483 -523.98167 0 287000 -523.98236 -523.98236 -6.3049694 2.7734309 -23.498416 1.8100767 -523.98236 0 287100 -523.98242 -523.98242 -0.0059769744 -0.14886614 0.078168858 0.052766357 -523.98242 0 287200 -523.98242 -523.98242 0.0081789509 0.084763508 0.10132861 -0.16155527 -523.98242 0 287300 -523.98242 -523.98242 0.0033648865 -0.01772154 0.032575966 -0.0047597669 -523.98242 0 287342 -523.98242 -523.98242 -0.0076543663 -0.0046185248 -0.0074070379 -0.010937536 -523.98242 0 Loop time of 0.91409 on 1 procs for 371 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 = -523.9816738 -523.982424946 -523.982424946 Force two-norm initial, final = 0.38849 1.82352e-05 Force max component initial, final = 0.358439 8.70443e-06 Final line search alpha, max atom move = 1 8.70443e-06 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75921 | 0.75921 | 0.75921 | 0.0 | 83.06 Neigh | 0.055298 | 0.055298 | 0.055298 | 0.0 | 6.05 Comm | 0.025923 | 0.025923 | 0.025923 | 0.0 | 2.84 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.05 Other | | 0.07314 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 287342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287342 -523.96714 -523.96714 59.210278 -44.754098 -32.184862 254.56979 -523.96714 0 287400 -523.96733 -523.96733 30.916198 45.846585 38.834509 8.0674999 -523.96733 0 287500 -523.96734 -523.96734 0.87189467 1.0261624 -2.7719511 4.3614727 -523.96734 0 287600 -523.96734 -523.96734 -0.032666242 0.99010347 -0.8182385 -0.26986369 -523.96734 0 287700 -523.96734 -523.96734 -0.025642903 -0.47208047 0.3079155 0.08723626 -523.96734 0 287800 -523.96734 -523.96734 -0.0029642251 -0.033651166 0.0047362157 0.020022275 -523.96734 0 287877 -523.96734 -523.96734 0.00062281625 0.00058123149 -0.0042456933 0.0055329105 -523.96734 0 Loop time of 1.28377 on 1 procs for 535 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 = -523.967144053 -523.967340597 -523.967340597 Force two-norm initial, final = 0.213125 5.61015e-06 Force max component initial, final = 0.202632 4.40392e-06 Final line search alpha, max atom move = 1 4.40392e-06 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0831 | 1.0831 | 1.0831 | 0.0 | 84.37 Neigh | 0.043672 | 0.043672 | 0.043672 | 0.0 | 3.40 Comm | 0.058311 | 0.058311 | 0.058311 | 0.0 | 4.54 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.05 Other | | 0.09796 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 287877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287877 -523.96606 -523.96606 48.335623 28.365617 -15.509595 132.15085 -523.96606 0 287900 -523.96608 -523.96608 -4.81642 -4.5108229 -11.10525 1.1668129 -523.96608 0 288000 -523.96609 -523.96609 -0.070144827 -0.018511367 0.23442706 -0.42635017 -523.96609 0 288100 -523.96609 -523.96609 0.0058350493 -0.0011916249 -0.00015185892 0.018848632 -523.96609 0 288200 -523.96609 -523.96609 0.00037708168 9.8456395e-05 0.00069190021 0.00034088843 -523.96609 0 288300 -523.96609 -523.96609 2.4590688e-07 2.7221447e-07 1.9491643e-07 2.7058973e-07 -523.96609 0 288400 -523.96609 -523.96609 -1.1493157e-08 -3.9394888e-08 -8.2758252e-09 1.3191243e-08 -523.96609 0 288432 -523.96609 -523.96609 -4.4162163e-09 1.3809702e-08 -2.094442e-08 -6.113931e-09 -523.96609 0 Loop time of 1.31806 on 1 procs for 555 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 = -523.966056737 -523.966086784 -523.966086784 Force two-norm initial, final = 0.108942 2.18707e-11 Force max component initial, final = 0.105198 1.66737e-11 Final line search alpha, max atom move = 1 1.66737e-11 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1046 | 1.1046 | 1.1046 | 0.0 | 83.81 Neigh | 0.032251 | 0.032251 | 0.032251 | 0.0 | 2.45 Comm | 0.022555 | 0.022555 | 0.022555 | 0.0 | 1.71 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.05 Other | | 0.1578 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 288432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288432 -523.97873 -523.97873 39.13851 101.57514 2.7381098 13.102283 -523.97873 0 288500 -523.97876 -523.97876 -0.5623743 -1.1918538 -1.4441839 0.94891481 -523.97876 0 288600 -523.97876 -523.97876 0.027656114 0.030026286 -0.019158242 0.072100297 -523.97876 0 288638 -523.97876 -523.97876 0.00018650438 0.0082959466 -0.019292413 0.01155598 -523.97876 0 Loop time of 0.493138 on 1 procs for 206 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 = -523.978726349 -523.978764555 -523.978764555 Force two-norm initial, final = 0.0886605 2.89412e-05 Force max component initial, final = 0.0808619 1.53586e-05 Final line search alpha, max atom move = 1 1.53586e-05 Iterations, force evaluations = 206 412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41354 | 0.41354 | 0.41354 | 0.0 | 83.86 Neigh | 0.0019679 | 0.0019679 | 0.0019679 | 0.0 | 0.40 Comm | 0.026389 | 0.026389 | 0.026389 | 0.0 | 5.35 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.01 Modify | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.05 Other | | 0.05094 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 288638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288638 -524.00674 -524.00674 -67.523325 -47.732329 19.751204 -174.58885 -524.00674 0 288700 -524.0071 -524.0071 27.799758 14.057558 6.4585107 62.883204 -524.0071 0 288800 -524.00712 -524.00712 -1.7983568 -1.5291868 -1.00988 -2.8560035 -524.00712 0 288900 -524.00712 -524.00712 -0.87911222 -0.886646 -0.32340613 -1.4272845 -524.00712 0 289000 -524.00712 -524.00712 -0.65114698 -0.45814967 -0.92229964 -0.57299164 -524.00712 0 289100 -524.00712 -524.00712 -0.21033249 -0.15558674 -0.33901869 -0.13639204 -524.00712 0 289200 -524.00712 -524.00712 -0.039731253 -0.051303237 -0.098583357 0.030692836 -524.00712 0 289273 -524.00712 -524.00712 0.033507931 -0.067149224 0.047312472 0.12036055 -524.00712 0 Loop time of 1.50757 on 1 procs for 635 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 = -524.006736802 -524.007118066 -524.007118066 Force two-norm initial, final = 0.170184 0.000134989 Force max component initial, final = 0.138987 9.58159e-05 Final line search alpha, max atom move = 1 9.58159e-05 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2688 | 1.2688 | 1.2688 | 0.0 | 84.16 Neigh | 0.047945 | 0.047945 | 0.047945 | 0.0 | 3.18 Comm | 0.042233 | 0.042233 | 0.042233 | 0.0 | 2.80 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.0007782 | 0.0007782 | 0.0007782 | 0.0 | 0.05 Other | | 0.1477 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 289273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289273 -524.05474 -524.05474 -152.97319 -139.68343 39.431727 -358.66787 -524.05474 0 289300 -524.05574 -524.05574 -8.7005888 0.15347805 -16.263784 -9.9914603 -524.05574 0 289400 -524.05583 -524.05583 -3.8989409 -0.069615643 -6.490655 -5.1365519 -524.05583 0 289500 -524.05583 -524.05583 -3.2317918 -1.9936652 -2.1174876 -5.5842225 -524.05583 0 289600 -524.05583 -524.05583 -0.0098664297 -0.21709273 0.18090781 0.0065856365 -524.05583 0 289622 -524.05583 -524.05583 0.057879751 0.0031169579 0.10421708 0.066305221 -524.05583 0 Loop time of 0.865753 on 1 procs for 349 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.054741501 -524.055830942 -524.055830942 Force two-norm initial, final = 0.338508 0.000116171 Force max component initial, final = 0.285496 8.29333e-05 Final line search alpha, max atom move = 1 8.29333e-05 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68626 | 0.68626 | 0.68626 | 0.0 | 79.27 Neigh | 0.1102 | 0.1102 | 0.1102 | 0.0 | 12.73 Comm | 0.029141 | 0.029141 | 0.029141 | 0.0 | 3.37 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.05 Other | | 0.03962 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 289622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289622 -524.1231 -524.1231 -119.68904 41.567456 61.328513 -461.96309 -524.1231 0 289700 -524.12462 -524.12462 0.072952423 15.779098 3.6496524 -19.209893 -524.12462 0 289800 -524.1247 -524.1247 1.5021156 2.51188 1.6957859 0.29868095 -524.1247 0 289900 -524.1247 -524.1247 -0.052158712 -0.025730504 -0.058117157 -0.072628475 -524.1247 0 289920 -524.1247 -524.1247 -0.010050432 -0.046315908 0.037628688 -0.021464075 -524.1247 0 Loop time of 0.729521 on 1 procs for 298 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 = -524.123102468 -524.124700968 -524.124700968 Force two-norm initial, final = 0.4089 6.44084e-05 Force max component initial, final = 0.367635 3.68501e-05 Final line search alpha, max atom move = 1 3.68501e-05 Iterations, force evaluations = 298 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48883 | 0.48883 | 0.48883 | 0.0 | 67.01 Neigh | 0.19401 | 0.19401 | 0.19401 | 0.0 | 26.59 Comm | 0.014411 | 0.014411 | 0.014411 | 0.0 | 1.98 Output | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.01 Modify | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.05 Other | | 0.03185 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 128 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 289920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289920 -524.20731 -524.20731 -78.902703 243.83882 71.283334 -551.83026 -524.20731 0 290000 -524.20926 -524.20926 -3.4415739 -27.679557 -69.533202 86.888037 -524.20926 0 290100 -524.20933 -524.20933 -7.9577969 -15.841721 -13.376059 5.3443904 -524.20933 0 290200 -524.20933 -524.20933 -0.93217743 0.97957439 -0.13733248 -3.6387742 -524.20933 0 290300 -524.20933 -524.20933 0.019415164 0.031009844 0.011516804 0.015718845 -524.20933 0 290363 -524.20933 -524.20933 -0.00020855505 1.6078701e-05 -0.00043986575 -0.00020187809 -524.20933 0 Loop time of 0.641539 on 1 procs for 443 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.207307075 -524.209334819 -524.209334819 Force two-norm initial, final = 0.519366 5.77696e-07 Force max component initial, final = 0.439052 3.49894e-07 Final line search alpha, max atom move = 1 3.49894e-07 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50576 | 0.50576 | 0.50576 | 0.0 | 78.84 Neigh | 0.075606 | 0.075606 | 0.075606 | 0.0 | 11.79 Comm | 0.016908 | 0.016908 | 0.016908 | 0.0 | 2.64 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 0.07 Other | | 0.04276 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 124 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 : 290363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290363 -524.30173 -524.30173 -115.77725 299.58934 34.639661 -681.56076 -524.30173 0 290400 -524.30411 -524.30411 -29.017474 -123.97806 -138.63872 175.56436 -524.30411 0 290500 -524.30438 -524.30438 -14.813657 -23.337468 -1.5693819 -19.53412 -524.30438 0 290600 -524.30438 -524.30438 -0.40217076 -0.24601625 0.46203451 -1.4225305 -524.30438 0 290700 -524.30438 -524.30438 0.063099844 0.28697197 -0.4512212 0.35354876 -524.30438 0 290800 -524.30438 -524.30438 0.00071069784 0.0053471821 -0.019839566 0.016624478 -524.30438 0 290900 -524.30438 -524.30438 0.0085813497 0.0067588326 0.0064215789 0.012563637 -524.30438 0 290957 -524.30438 -524.30438 1.840817e-05 0.00010094737 -1.5807297e-05 -2.9915565e-05 -524.30438 0 Loop time of 0.853408 on 1 procs for 594 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.301731286 -524.304380053 -524.304380053 Force two-norm initial, final = 0.630836 2.26701e-07 Force max component initial, final = 0.542156 8.02712e-08 Final line search alpha, max atom move = 1 8.02712e-08 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70377 | 0.70377 | 0.70377 | 0.0 | 82.47 Neigh | 0.065319 | 0.065319 | 0.065319 | 0.0 | 7.65 Comm | 0.027423 | 0.027423 | 0.027423 | 0.0 | 3.21 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 0.07 Other | | 0.05614 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 290957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290957 -524.40321 -524.40321 -290.69204 96.324942 -87.756216 -880.64483 -524.40321 0 291000 -524.40673 -524.40673 48.186171 113.6807 32.859149 -1.9813383 -524.40673 0 291100 -524.40691 -524.40691 -10.282891 -10.31427 -6.2228472 -14.311555 -524.40691 0 291200 -524.40692 -524.40692 -0.93626427 -1.4072833 0.82934291 -2.2308524 -524.40692 0 291300 -524.40692 -524.40692 0.17491429 0.15642127 0.4644863 -0.096164701 -524.40692 0 291400 -524.40692 -524.40692 -0.083457769 -0.086081076 -0.065930668 -0.098361564 -524.40692 0 291460 -524.40692 -524.40692 -0.0015061878 -0.0018170362 -0.0023138 -0.00038772708 -524.40692 0 Loop time of 0.685734 on 1 procs for 503 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 = -524.403208835 -524.406916323 -524.406916323 Force two-norm initial, final = 0.752332 7.47211e-06 Force max component initial, final = 0.700359 1.83956e-06 Final line search alpha, max atom move = 1 1.83956e-06 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5714 | 0.5714 | 0.5714 | 0.0 | 83.33 Neigh | 0.03413 | 0.03413 | 0.03413 | 0.0 | 4.98 Comm | 0.016933 | 0.016933 | 0.016933 | 0.0 | 2.47 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.08 Other | | 0.06265 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 77 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 : 291460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291460 -524.50827 -524.50827 -376.87296 33.71135 -141.48855 -1022.8417 -524.50827 0 291500 -524.5124 -524.5124 -170.22302 -196.20753 -89.845455 -224.61607 -524.5124 0 291600 -524.51275 -524.51275 -2.1454479 -2.0007508 -2.6235113 -1.8120817 -524.51275 0 291700 -524.51275 -524.51275 0.030046311 -0.16093121 -0.15351947 0.40458961 -524.51275 0 291800 -524.51275 -524.51275 0.010470844 -0.038573355 0.045088348 0.024897538 -524.51275 0 291813 -524.51275 -524.51275 -0.0056271435 -0.025973432 0.046321878 -0.037229877 -524.51275 0 Loop time of 0.555815 on 1 procs for 353 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.508265368 -524.512750847 -524.512750847 Force two-norm initial, final = 0.864459 5.46753e-05 Force max component initial, final = 0.813171 3.68137e-05 Final line search alpha, max atom move = 1 3.68137e-05 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42841 | 0.42841 | 0.42841 | 0.0 | 77.08 Neigh | 0.049845 | 0.049845 | 0.049845 | 0.0 | 8.97 Comm | 0.013449 | 0.013449 | 0.013449 | 0.0 | 2.42 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00037956 | 0.00037956 | 0.00037956 | 0.0 | 0.07 Other | | 0.06365 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 80 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 291813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291813 -524.61042 -524.61042 -469.4274 3.1122781 -142.14743 -1269.2471 -524.61042 0 291900 -524.61539 -524.61539 -25.698474 -49.431744 41.169379 -68.833057 -524.61539 0 292000 -524.6157 -524.6157 8.0278654 6.723123 9.5487249 7.8117483 -524.6157 0 292100 -524.61572 -524.61572 -2.8567578 -4.3380965 -2.4304788 -1.8016981 -524.61572 0 292200 -524.61572 -524.61572 0.073525373 0.10866388 0.051544379 0.060367863 -524.61572 0 292213 -524.61572 -524.61572 -0.091710294 -0.082203005 -0.11901315 -0.073914723 -524.61572 0 Loop time of 0.617549 on 1 procs for 400 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 = -524.61042453 -524.615721467 -524.615721467 Force two-norm initial, final = 1.04991 0.000131883 Force max component initial, final = 1.00868 9.45396e-05 Final line search alpha, max atom move = 1 9.45396e-05 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44153 | 0.44153 | 0.44153 | 0.0 | 71.50 Neigh | 0.098228 | 0.098228 | 0.098228 | 0.0 | 15.91 Comm | 0.03951 | 0.03951 | 0.03951 | 0.0 | 6.40 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.01 Modify | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.07 Other | | 0.03781 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 124 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 : 292213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292213 -524.70324 -524.70324 -420.416 33.790262 -79.882123 -1215.1562 -524.70324 0 292300 -524.70741 -524.70741 27.567334 45.895354 35.259169 1.5474786 -524.70741 0 292400 -524.70749 -524.70749 -40.525136 -47.174465 -25.168764 -49.23218 -524.70749 0 292500 -524.70749 -524.70749 0.22625526 -0.011413439 0.88787191 -0.19769269 -524.70749 0 292600 -524.70749 -524.70749 0.0019962305 0.018547985 0.05070264 -0.063261933 -524.70749 0 292700 -524.70749 -524.70749 -3.9913129e-06 -1.8542604e-05 -0.0001133987 0.00011996737 -524.70749 0 292761 -524.70749 -524.70749 1.3821979e-05 1.4074974e-05 1.5353798e-05 1.2037165e-05 -524.70749 0 Loop time of 0.876482 on 1 procs for 548 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 = -524.703242802 -524.707492288 -524.707492288 Force two-norm initial, final = 0.995739 2.44772e-08 Force max component initial, final = 0.965263 1.21917e-08 Final line search alpha, max atom move = 1 1.21917e-08 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65617 | 0.65617 | 0.65617 | 0.0 | 74.86 Neigh | 0.11736 | 0.11736 | 0.11736 | 0.0 | 13.39 Comm | 0.038627 | 0.038627 | 0.038627 | 0.0 | 4.41 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00055623 | 0.00055623 | 0.00055623 | 0.0 | 0.06 Other | | 0.06368 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 184 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 : 292761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292761 -524.77401 -524.77401 -299.95041 28.460342 -19.405793 -908.90577 -524.77401 0 292800 -524.776 -524.776 15.724246 9.5676041 -2.2726824 39.877816 -524.776 0 292900 -524.77616 -524.77616 4.6709325 3.6794604 0.11277622 10.220561 -524.77616 0 293000 -524.77616 -524.77616 0.36148709 0.33123731 1.1310876 -0.37786359 -524.77616 0 293100 -524.77616 -524.77616 0.17829749 0.35697648 -0.98665987 1.1645759 -524.77616 0 293200 -524.77616 -524.77616 -0.077735964 -0.07188461 -0.10510307 -0.05622021 -524.77616 0 293300 -524.77616 -524.77616 0.0023552776 0.0077143167 -0.008538145 0.0078896611 -524.77616 0 293400 -524.77616 -524.77616 8.3796348e-05 0.00028258407 -0.00028318136 0.00025198633 -524.77616 0 Loop time of 0.777221 on 1 procs for 639 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 = -524.774010036 -524.776156955 -524.776156955 Force two-norm initial, final = 0.74188 3.88899e-07 Force max component initial, final = 0.721718 2.24803e-07 Final line search alpha, max atom move = 1 2.24803e-07 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64622 | 0.64622 | 0.64622 | 0.0 | 83.14 Neigh | 0.039083 | 0.039083 | 0.039083 | 0.0 | 5.03 Comm | 0.025525 | 0.025525 | 0.025525 | 0.0 | 3.28 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 0.08 Other | | 0.06565 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 293400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293400 -524.81131 -524.81131 -168.40743 -32.229488 41.459595 -514.4524 -524.81131 0 293500 -524.81188 -524.81188 15.891568 -9.3843655 29.766264 27.292804 -524.81188 0 293600 -524.8119 -524.8119 -0.94813594 3.3402818 -4.7000724 -1.4846172 -524.8119 0 293700 -524.8119 -524.8119 -1.1664576 -0.1686693 -0.13682071 -3.1938828 -524.8119 0 293800 -524.8119 -524.8119 -0.40377002 -0.59927262 -0.22810434 -0.3839331 -524.8119 0 293900 -524.8119 -524.8119 -0.13407782 -0.05863356 -0.20149266 -0.14210725 -524.8119 0 294000 -524.8119 -524.8119 -0.00074050253 -0.0030351094 0.00061875453 0.00019484729 -524.8119 0 294016 -524.8119 -524.8119 -0.000203612 -0.0013115434 0.00018750775 0.00051319969 -524.8119 0 Loop time of 0.715901 on 1 procs for 616 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 = -524.811305255 -524.811899099 -524.811899099 Force two-norm initial, final = 0.419712 1.64604e-06 Force max component initial, final = 0.408401 1.04101e-06 Final line search alpha, max atom move = 1 1.04101e-06 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55958 | 0.55958 | 0.55958 | 0.0 | 78.16 Neigh | 0.059117 | 0.059117 | 0.059117 | 0.0 | 8.26 Comm | 0.021451 | 0.021451 | 0.021451 | 0.0 | 3.00 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.017002 | 0.017002 | 0.017002 | 0.0 | 2.37 Other | | 0.05864 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 104 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 : 294016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294016 -524.80994 -524.80994 -45.870775 -126.45456 101.47379 -112.63155 -524.80994 0 294100 -524.80996 -524.80996 -1.6275564 -4.6756368 -2.3014046 2.094372 -524.80996 0 294200 -524.80996 -524.80996 -0.43273002 0.52969255 -1.138843 -0.68903956 -524.80996 0 294300 -524.80996 -524.80996 0.2042134 0.087233792 0.66408714 -0.13868072 -524.80996 0 294400 -524.80996 -524.80996 0.0085668824 0.068131048 0.04312479 -0.085555191 -524.80996 0 294438 -524.80996 -524.80996 -0.015994513 0.013296432 0.002251045 -0.063531015 -524.80996 0 Loop time of 0.44259 on 1 procs for 422 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 = -524.809938483 -524.809958613 -524.809958613 Force two-norm initial, final = 0.157135 5.16869e-05 Force max component initial, final = 0.100374 5.04286e-05 Final line search alpha, max atom move = 1 5.04286e-05 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38521 | 0.38521 | 0.38521 | 0.0 | 87.04 Neigh | 0.0069499 | 0.0069499 | 0.0069499 | 0.0 | 1.57 Comm | 0.011863 | 0.011863 | 0.011863 | 0.0 | 2.68 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.02 Modify | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.09 Other | | 0.03808 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 294438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294438 -524.77077 -524.77077 58.517863 -229.46424 146.4021 258.61572 -524.77077 0 294500 -524.77111 -524.77111 12.525859 25.850788 -0.46949892 12.196287 -524.77111 0 294600 -524.77111 -524.77111 -0.13046377 -0.40398569 -0.18060749 0.19320186 -524.77111 0 294700 -524.77111 -524.77111 0.059416766 -0.13785636 0.20073404 0.11537261 -524.77111 0 294800 -524.77111 -524.77111 -0.044620347 -0.041440864 -0.040404296 -0.05201588 -524.77111 0 294865 -524.77111 -524.77111 -3.2352718e-05 0.0005724537 0.00047004253 -0.0011395544 -524.77111 0 Loop time of 0.426587 on 1 procs for 427 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 = -524.770768957 -524.771110678 -524.771110678 Force two-norm initial, final = 0.310641 1.08408e-06 Force max component initial, final = 0.205272 9.04458e-07 Final line search alpha, max atom move = 1 9.04458e-07 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35829 | 0.35829 | 0.35829 | 0.0 | 83.99 Neigh | 0.021715 | 0.021715 | 0.021715 | 0.0 | 5.09 Comm | 0.012035 | 0.012035 | 0.012035 | 0.0 | 2.82 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 0.09 Other | | 0.03408 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 294865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294865 -524.70055 -524.70055 104.36442 -354.56341 118.53302 549.12365 -524.70055 0 294900 -524.70163 -524.70163 38.819756 40.05862 12.529405 63.871243 -524.70163 0 295000 -524.7017 -524.7017 -2.6631896 -5.346359 -1.2973759 -1.345834 -524.7017 0 295100 -524.7017 -524.7017 0.0166755 0.045779829 -0.14762857 0.15187524 -524.7017 0 295200 -524.7017 -524.7017 -0.11298087 -0.06479019 -0.06495082 -0.20920161 -524.7017 0 295296 -524.7017 -524.7017 -0.0021871729 -0.0020082613 -0.0014579855 -0.0030952719 -524.7017 0 Loop time of 0.385437 on 1 procs for 431 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 = -524.700547402 -524.70170457 -524.70170457 Force two-norm initial, final = 0.549039 3.60508e-06 Force max component initial, final = 0.435881 2.45668e-06 Final line search alpha, max atom move = 1 2.45668e-06 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32577 | 0.32577 | 0.32577 | 0.0 | 84.52 Neigh | 0.017541 | 0.017541 | 0.017541 | 0.0 | 4.55 Comm | 0.011041 | 0.011041 | 0.011041 | 0.0 | 2.86 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.09 Other | | 0.03068 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 295296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295296 -524.61023 -524.61023 152.7202 -397.7237 85.202536 770.68177 -524.61023 0 295300 -524.61155 -524.61155 30.338043 89.771313 -108.13773 109.38055 -524.61155 0 295400 -524.61236 -524.61236 -3.6635099 -8.184194 -0.95767032 -1.8486655 -524.61236 0 295500 -524.61236 -524.61236 2.6209969 1.3136495 2.3528024 4.1965389 -524.61236 0 295600 -524.61236 -524.61236 -1.2847913 -2.9009315 -2.5974026 1.6439603 -524.61236 0 295700 -524.61236 -524.61236 0.015241516 -0.02043651 0.15279936 -0.086638303 -524.61236 0 295800 -524.61236 -524.61236 -0.0028273663 0.017863845 -0.01669521 -0.0096507338 -524.61236 0 295900 -524.61236 -524.61236 -0.0025340705 0.00055440842 -0.0055112451 -0.0026453747 -524.61236 0 296000 -524.61236 -524.61236 -0.00011034578 -0.0012244243 0.0021898048 -0.0012964178 -524.61236 0 296059 -524.61236 -524.61236 2.0081721e-08 4.9911879e-07 6.4703565e-07 -1.0859093e-06 -524.61236 0 Loop time of 0.69561 on 1 procs for 763 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 = -524.610229543 -524.612364699 -524.612364699 Force two-norm initial, final = 0.720831 6.28464e-09 Force max component initial, final = 0.611813 1.86421e-09 Final line search alpha, max atom move = 1 1.86421e-09 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59974 | 0.59974 | 0.59974 | 0.0 | 86.22 Neigh | 0.018754 | 0.018754 | 0.018754 | 0.0 | 2.70 Comm | 0.019233 | 0.019233 | 0.019233 | 0.0 | 2.76 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.09 Other | | 0.05711 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 296059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296059 -524.55073 -524.55073 340.13532 173.81733 -8.4561902 855.04481 -524.55073 0 296100 -524.55265 -524.55265 -66.404799 -30.705015 -82.602967 -85.906414 -524.55265 0 296200 -524.55284 -524.55284 -3.6949932 2.9760937 -12.162229 -1.8988442 -524.55284 0 296300 -524.55284 -524.55284 -0.38274158 1.9064719 -1.4179598 -1.6367368 -524.55284 0 296376 -524.55284 -524.55284 0.074948079 0.09197514 0.030234909 0.10263419 -524.55284 0 Loop time of 0.320994 on 1 procs for 317 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.550726973 -524.552842717 -524.552842717 Force two-norm initial, final = 0.716423 0.000112579 Force max component initial, final = 0.6789 8.14882e-05 Final line search alpha, max atom move = 1 8.14882e-05 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25341 | 0.25341 | 0.25341 | 0.0 | 78.94 Neigh | 0.032996 | 0.032996 | 0.032996 | 0.0 | 10.28 Comm | 0.0099478 | 0.0099478 | 0.0099478 | 0.0 | 3.10 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.09 Other | | 0.02431 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 296376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296376 -524.44636 -524.44636 293.27541 -236.10242 83.074724 1032.8539 -524.44636 0 296400 -524.44977 -524.44977 40.979756 41.239131 41.039142 40.660994 -524.44977 0 296500 -524.45026 -524.45026 -0.65448034 -0.82666115 -0.70390751 -0.43287234 -524.45026 0 296600 -524.45026 -524.45026 0.019232747 -0.0035867934 0.039693666 0.021591368 -524.45026 0 296700 -524.45026 -524.45026 4.0294379e-05 6.4137638e-05 -0.0029427374 0.0029994829 -524.45026 0 296734 -524.45026 -524.45026 0.00059384823 -0.0045822721 -0.0034616887 0.0098255055 -524.45026 0 Loop time of 0.314923 on 1 procs for 358 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 = -524.446359734 -524.450259747 -524.450259747 Force two-norm initial, final = 0.884076 9.33281e-06 Force max component initial, final = 0.820317 7.80282e-06 Final line search alpha, max atom move = 1 7.80282e-06 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26539 | 0.26539 | 0.26539 | 0.0 | 84.27 Neigh | 0.01605 | 0.01605 | 0.01605 | 0.0 | 5.10 Comm | 0.0089636 | 0.0089636 | 0.0089636 | 0.0 | 2.85 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.08 Other | | 0.02418 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 296734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296734 -524.34978 -524.34978 337.07169 -151.90461 74.911399 1088.2083 -524.34978 0 296800 -524.3539 -524.3539 -56.304333 -157.97642 -9.670264 -1.2663183 -524.3539 0 296900 -524.35399 -524.35399 3.047729 4.0794874 6.6027651 -1.5390654 -524.35399 0 297000 -524.35399 -524.35399 1.3872157 -0.063332059 2.9159898 1.3089892 -524.35399 0 297100 -524.35399 -524.35399 0.21807103 0.21156043 0.23805245 0.2046002 -524.35399 0 297190 -524.35399 -524.35399 0.09929931 0.10846816 0.084463739 0.10496603 -524.35399 0 Loop time of 0.420142 on 1 procs for 456 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.349775549 -524.353988285 -524.353988285 Force two-norm initial, final = 0.914877 0.000138047 Force max component initial, final = 0.864562 8.62148e-05 Final line search alpha, max atom move = 1 8.62148e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34563 | 0.34563 | 0.34563 | 0.0 | 82.27 Neigh | 0.029361 | 0.029361 | 0.029361 | 0.0 | 6.99 Comm | 0.012572 | 0.012572 | 0.012572 | 0.0 | 2.99 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.0003624 | 0.0003624 | 0.0003624 | 0.0 | 0.09 Other | | 0.03213 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 297190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297190 -524.26504 -524.26504 282.33503 -210.79647 41.856532 1015.945 -524.26504 0 297200 -524.26748 -524.26748 -9.4804396 24.747944 -15.462152 -37.727111 -524.26748 0 297300 -524.26846 -524.26846 -8.8598868 1.9954823 -5.512586 -23.062557 -524.26846 0 297400 -524.26848 -524.26848 4.2943127 1.4932381 4.3518605 7.0378394 -524.26848 0 297500 -524.26848 -524.26848 -0.48952579 -1.3189875 -1.5300622 1.3804723 -524.26848 0 297600 -524.26848 -524.26848 0.33154291 0.1541516 0.59541415 0.24506299 -524.26848 0 297700 -524.26848 -524.26848 0.0072151581 0.013801317 -0.011521557 0.019365715 -524.26848 0 297800 -524.26848 -524.26848 0.0004040612 0.00020402423 0.00066785835 0.000340301 -524.26848 0 297900 -524.26848 -524.26848 1.174468e-05 -1.3106365e-05 -1.8379285e-05 6.6719689e-05 -524.26848 0 298000 -524.26848 -524.26848 1.2836367e-08 9.3382603e-10 1.8139522e-08 1.9435752e-08 -524.26848 0 298057 -524.26848 -524.26848 1.5388864e-08 1.3375169e-08 -9.7627552e-09 4.2554178e-08 -524.26848 0 Loop time of 0.80323 on 1 procs for 867 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.265037853 -524.268480639 -524.268480639 Force two-norm initial, final = 0.859379 4.38347e-11 Force max component initial, final = 0.807432 3.3817e-11 Final line search alpha, max atom move = 1 3.3817e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66917 | 0.66917 | 0.66917 | 0.0 | 83.31 Neigh | 0.046094 | 0.046094 | 0.046094 | 0.0 | 5.74 Comm | 0.023452 | 0.023452 | 0.023452 | 0.0 | 2.92 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.08 Other | | 0.0637 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 111 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 : 298057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298057 -524.1927 -524.1927 246.32794 -126.1242 -2.488481 867.59649 -524.1927 0 298100 -524.19509 -524.19509 28.726813 44.643312 34.766066 6.7710611 -524.19509 0 298200 -524.19532 -524.19532 3.8427927 -4.3587702 10.265955 5.6211931 -524.19532 0 298300 -524.19532 -524.19532 -0.31834927 0.26530063 0.66117261 -1.881521 -524.19532 0 298400 -524.19532 -524.19532 -0.14309311 0.4128026 -0.34786721 -0.49421471 -524.19532 0 298500 -524.19532 -524.19532 0.0045532139 0.0053095345 0.020411101 -0.012060993 -524.19532 0 298600 -524.19532 -524.19532 8.7905584e-05 0.0001488612 5.9348364e-05 5.5507184e-05 -524.19532 0 298700 -524.19532 -524.19532 3.1689654e-05 6.2632447e-06 4.8199929e-05 4.0605789e-05 -524.19532 0 298760 -524.19532 -524.19532 9.9228517e-06 1.8178054e-05 1.9105627e-07 1.1399445e-05 -524.19532 0 Loop time of 0.677382 on 1 procs for 703 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.192703856 -524.195321232 -524.195321232 Force two-norm initial, final = 0.728125 1.76965e-08 Force max component initial, final = 0.689753 1.44564e-08 Final line search alpha, max atom move = 1 1.44564e-08 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56635 | 0.56635 | 0.56635 | 0.0 | 83.61 Neigh | 0.034538 | 0.034538 | 0.034538 | 0.0 | 5.10 Comm | 0.019977 | 0.019977 | 0.019977 | 0.0 | 2.95 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.09 Other | | 0.05576 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 298760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298760 -524.1366 -524.1366 285.64303 117.25375 3.8642341 735.81111 -524.1366 0 298800 -524.13838 -524.13838 20.294705 18.269292 1.1619184 41.452904 -524.13838 0 298900 -524.13849 -524.13849 -3.6546334 3.3312856 -10.223408 -4.0717777 -524.13849 0 299000 -524.13849 -524.13849 -1.4832604 -5.5357569 4.239421 -3.1534452 -524.13849 0 299100 -524.13849 -524.13849 0.33531193 -0.12780196 0.90040885 0.23332889 -524.13849 0 299200 -524.13849 -524.13849 -0.026316458 0.091673547 -0.058656306 -0.11196662 -524.13849 0 299300 -524.13849 -524.13849 -0.014514599 -0.033725528 -0.043479219 0.033660952 -524.13849 0 299400 -524.13849 -524.13849 0.0022607933 0.0010959638 0.003174012 0.002512404 -524.13849 0 299500 -524.13849 -524.13849 0.00020073259 0.00019953456 0.00020664497 0.00019601825 -524.13849 0 299600 -524.13849 -524.13849 -8.0421554e-08 -4.0610741e-07 -2.3765311e-07 4.0249587e-07 -524.13849 0 299624 -524.13849 -524.13849 -1.7041521e-08 7.3638516e-10 -1.1272293e-07 6.0861986e-08 -524.13849 0 Loop time of 0.761734 on 1 procs for 864 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.136598736 -524.138493746 -524.138493746 Force two-norm initial, final = 0.62015 1.02509e-10 Force max component initial, final = 0.585141 8.96697e-11 Final line search alpha, max atom move = 1 8.96697e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64731 | 0.64731 | 0.64731 | 0.0 | 84.98 Neigh | 0.033852 | 0.033852 | 0.033852 | 0.0 | 4.44 Comm | 0.021234 | 0.021234 | 0.021234 | 0.0 | 2.79 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.08 Other | | 0.05855 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 84 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 299624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299624 -524.09963 -524.09963 263.22442 216.06348 -1.4497562 575.05954 -524.09963 0 299700 -524.10079 -524.10079 -1.609261 9.406187 3.4599878 -17.693958 -524.10079 0 299800 -524.10081 -524.10081 3.5117375 2.7666954 6.5304035 1.2381136 -524.10081 0 299900 -524.10081 -524.10081 0.011502393 -0.19212722 0.22324728 0.0033871095 -524.10081 0 300000 -524.10081 -524.10081 0.00052171682 -0.0076518166 0.0063085522 0.0029084148 -524.10081 0 300100 -524.10081 -524.10081 -1.729949e-08 -2.6701628e-07 1.5197326e-07 6.3144552e-08 -524.10081 0 300122 -524.10081 -524.10081 1.3219888e-07 -8.8300327e-07 1.0126315e-06 2.6696838e-07 -524.10081 0 Loop time of 0.445004 on 1 procs for 498 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.099628105 -524.100806563 -524.100806563 Force two-norm initial, final = 0.508691 1.09676e-09 Force max component initial, final = 0.457428 8.0573e-10 Final line search alpha, max atom move = 1 8.0573e-10 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37318 | 0.37318 | 0.37318 | 0.0 | 83.86 Neigh | 0.024708 | 0.024708 | 0.024708 | 0.0 | 5.55 Comm | 0.012852 | 0.012852 | 0.012852 | 0.0 | 2.89 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00037169 | 0.00037169 | 0.00037169 | 0.0 | 0.08 Other | | 0.03381 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 300122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300122 -524.07935 -524.07935 118.33725 4.2214878 -8.0612262 358.85149 -524.07935 0 300200 -524.07974 -524.07974 -14.535674 4.6113963 -12.810587 -35.407831 -524.07974 0 300300 -524.07976 -524.07976 -0.72340407 -0.67970315 -0.71588091 -0.77462814 -524.07976 0 300400 -524.07976 -524.07976 -0.019722163 0.064227418 -0.0040502098 -0.1193437 -524.07976 0 300500 -524.07976 -524.07976 0.029507215 0.016570023 -0.024976152 0.096927775 -524.07976 0 300600 -524.07976 -524.07976 0.00021287625 0.00027212871 0.0005119529 -0.00014545287 -524.07976 0 300694 -524.07976 -524.07976 -3.858117e-06 -2.0044078e-05 9.3411524e-05 -8.4941797e-05 -524.07976 0 Loop time of 0.528274 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 = -524.079350334 -524.079755248 -524.079755248 Force two-norm initial, final = 0.295948 1.0292e-07 Force max component initial, final = 0.285514 7.43321e-08 Final line search alpha, max atom move = 1 7.43321e-08 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44865 | 0.44865 | 0.44865 | 0.0 | 84.93 Neigh | 0.022197 | 0.022197 | 0.022197 | 0.0 | 4.20 Comm | 0.014763 | 0.014763 | 0.014763 | 0.0 | 2.79 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.02 Modify | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.08 Other | | 0.04214 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300694 -524.07158 -524.07158 59.266017 -14.401786 -12.057542 204.25738 -524.07158 0 300700 -524.07163 -524.07163 1.0436975 4.4434794 5.1157987 -6.4281856 -524.07163 0 300800 -524.07168 -524.07168 0.48844862 0.81359866 1.1938328 -0.54208563 -524.07168 0 300900 -524.07168 -524.07168 0.28270682 0.034316286 0.36089483 0.45290935 -524.07168 0 301000 -524.07168 -524.07168 0.050992943 0.027666429 0.041902338 0.083410063 -524.07168 0 301089 -524.07168 -524.07168 0.00015405204 -0.00068582784 0.00034333524 0.00080464873 -524.07168 0 Loop time of 0.353682 on 1 procs for 395 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 = -524.071581751 -524.071676311 -524.071676311 Force two-norm initial, final = 0.165923 4.2262e-06 Force max component initial, final = 0.162534 9.79014e-07 Final line search alpha, max atom move = 1 9.79014e-07 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30572 | 0.30572 | 0.30572 | 0.0 | 86.44 Neigh | 0.0099466 | 0.0099466 | 0.0099466 | 0.0 | 2.81 Comm | 0.0096004 | 0.0096004 | 0.0096004 | 0.0 | 2.71 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.08 Other | | 0.02805 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 301089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301089 -524.07641 -524.07641 45.814947 68.075658 -13.291383 82.660566 -524.07641 0 301100 -524.07642 -524.07642 -5.5590524 -6.5095806 -3.9470942 -6.2204823 -524.07642 0 301200 -524.07642 -524.07642 -0.034357966 0.085987066 -0.13906463 -0.049996331 -524.07642 0 301300 -524.07642 -524.07642 -0.0066807108 0.060226439 -0.0536047 -0.026663872 -524.07642 0 301400 -524.07642 -524.07642 -0.031332987 0.058422937 -0.12309692 -0.029324979 -524.07642 0 301403 -524.07642 -524.07642 0.10716451 0.1313644 0.053530202 0.13659893 -524.07642 0 Loop time of 0.269366 on 1 procs for 314 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 = -524.076411307 -524.076424757 -524.076424757 Force two-norm initial, final = 0.0874519 0.000161947 Force max component initial, final = 0.0657796 0.000108703 Final line search alpha, max atom move = 1 0.000108703 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23817 | 0.23817 | 0.23817 | 0.0 | 88.42 Neigh | 0.0023417 | 0.0023417 | 0.0023417 | 0.0 | 0.87 Comm | 0.0070415 | 0.0070415 | 0.0070415 | 0.0 | 2.61 Output | 5.7459e-05 | 5.7459e-05 | 5.7459e-05 | 0.0 | 0.02 Modify | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.09 Other | | 0.02151 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 301403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301403 -524.09426 -524.09426 -7.9022637 51.708047 -13.841266 -61.573572 -524.09426 0 301500 -524.0944 -524.0944 -5.9146255 3.3727409 -8.010627 -13.105991 -524.0944 0 301600 -524.0944 -524.0944 -0.073371618 -0.085935046 -0.082256292 -0.051923516 -524.0944 0 301643 -524.0944 -524.0944 0.042179206 0.030511422 0.0059266591 0.090099535 -524.0944 0 Loop time of 0.210596 on 1 procs for 240 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 = -524.094262434 -524.094397362 -524.094397362 Force two-norm initial, final = 0.0883373 8.64698e-05 Force max component initial, final = 0.0490004 7.17016e-05 Final line search alpha, max atom move = 1 7.17016e-05 Iterations, force evaluations = 240 480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17918 | 0.17918 | 0.17918 | 0.0 | 85.08 Neigh | 0.0093505 | 0.0093505 | 0.0093505 | 0.0 | 4.44 Comm | 0.0058508 | 0.0058508 | 0.0058508 | 0.0 | 2.78 Output | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.01 Modify | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.08 Other | | 0.01602 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 301643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301643 -524.12872 -524.12872 -142.76221 -150.92033 -14.159571 -263.20673 -524.12872 0 301700 -524.12939 -524.12939 16.743047 9.7367031 10.000308 30.49213 -524.12939 0 301800 -524.12941 -524.12941 -5.1670384 -4.0794839 -7.347524 -4.0741071 -524.12941 0 301900 -524.12941 -524.12941 -1.2167329 -1.8414869 -0.94924948 -0.85946232 -524.12941 0 302000 -524.12941 -524.12941 1.0333668 0.52393795 1.63129 0.94487252 -524.12941 0 302100 -524.12941 -524.12941 0.00075563367 0.00044875896 -7.3717219e-05 0.0018918593 -524.12941 0 302200 -524.12941 -524.12941 1.7176895e-05 -3.2809967e-05 0.00017136573 -8.7025074e-05 -524.12941 0 302221 -524.12941 -524.12941 -4.3986461e-06 -1.852613e-05 4.9355372e-05 -4.402518e-05 -524.12941 0 Loop time of 0.509772 on 1 procs for 578 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.128716779 -524.12940915 -524.12940915 Force two-norm initial, final = 0.268963 5.65432e-08 Force max component initial, final = 0.209452 3.92673e-08 Final line search alpha, max atom move = 1 3.92673e-08 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43662 | 0.43662 | 0.43662 | 0.0 | 85.65 Neigh | 0.018745 | 0.018745 | 0.018745 | 0.0 | 3.68 Comm | 0.014155 | 0.014155 | 0.014155 | 0.0 | 2.78 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00045657 | 0.00045657 | 0.00045657 | 0.0 | 0.09 Other | | 0.0397 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 302221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302221 -524.1827 -524.1827 -151.15079 -67.603701 -2.9426459 -382.90601 -524.1827 0 302300 -524.18392 -524.18392 -0.47956256 3.5412419 3.8119682 -8.7918977 -524.18392 0 302400 -524.18394 -524.18394 1.9816227 3.0339661 1.7902424 1.1206597 -524.18394 0 302500 -524.18394 -524.18394 -0.038342521 -0.31064039 0.069202316 0.12641051 -524.18394 0 302600 -524.18394 -524.18394 -0.13414265 -0.14979674 -0.17713598 -0.075495219 -524.18394 0 302676 -524.18394 -524.18394 -0.0065333115 -0.0058181249 -0.0083271543 -0.0054546553 -524.18394 0 Loop time of 0.402947 on 1 procs for 455 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 = -524.182703411 -524.183938184 -524.183938184 Force two-norm initial, final = 0.345374 9.50884e-06 Force max component initial, final = 0.30465 6.62368e-06 Final line search alpha, max atom move = 1 6.62368e-06 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34615 | 0.34615 | 0.34615 | 0.0 | 85.91 Neigh | 0.013351 | 0.013351 | 0.013351 | 0.0 | 3.31 Comm | 0.011134 | 0.011134 | 0.011134 | 0.0 | 2.76 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.09 Other | | 0.03189 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 302676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302676 -524.25327 -524.25327 -91.288412 156.94083 16.572686 -447.37875 -524.25327 0 302700 -524.25458 -524.25458 49.653569 25.953132 -1.6640126 124.67159 -524.25458 0 302800 -524.25482 -524.25482 11.428796 8.485341 1.6795775 24.12147 -524.25482 0 302900 -524.25483 -524.25483 1.9524143 1.212089 1.1511839 3.49397 -524.25483 0 303000 -524.25483 -524.25483 -0.19787161 0.15213348 -0.30604289 -0.43970543 -524.25483 0 303100 -524.25483 -524.25483 -0.023722312 0.0055248718 -0.027985781 -0.048706026 -524.25483 0 303200 -524.25483 -524.25483 -0.0079275274 -0.013723673 -0.0040352586 -0.0060236509 -524.25483 0 303246 -524.25483 -524.25483 -0.00027519239 -0.0042732951 0.0018708522 0.0015768657 -524.25483 0 Loop time of 0.52435 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 = -524.253268503 -524.254832727 -524.254832727 Force two-norm initial, final = 0.41475 3.92636e-06 Force max component initial, final = 0.355869 3.39836e-06 Final line search alpha, max atom move = 1 3.39836e-06 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43139 | 0.43139 | 0.43139 | 0.0 | 82.27 Neigh | 0.038207 | 0.038207 | 0.038207 | 0.0 | 7.29 Comm | 0.015246 | 0.015246 | 0.015246 | 0.0 | 2.91 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.08 Other | | 0.03898 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 96 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303246 -524.3352 -524.3352 -77.584898 277.85619 20.199486 -530.81037 -524.3352 0 303300 -524.33698 -524.33698 53.525907 -11.419236 110.50486 61.492102 -524.33698 0 303400 -524.33714 -524.33714 2.9829904 8.9357011 -0.55324832 0.56651844 -524.33714 0 303500 -524.33714 -524.33714 0.31305933 2.7503601 -1.3219309 -0.48925117 -524.33714 0 303600 -524.33714 -524.33714 -0.093742582 -0.072395639 -0.054619807 -0.1542123 -524.33714 0 303700 -524.33714 -524.33714 -0.0034502546 0.019164896 -0.014601596 -0.014914064 -524.33714 0 303725 -524.33714 -524.33714 0.0062754723 0.0076930584 0.0069005647 0.0042327938 -524.33714 0 Loop time of 0.437174 on 1 procs for 479 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.335195445 -524.337141758 -524.337141758 Force two-norm initial, final = 0.513168 8.89692e-06 Force max component initial, final = 0.422152 6.11645e-06 Final line search alpha, max atom move = 1 6.11645e-06 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35584 | 0.35584 | 0.35584 | 0.0 | 81.40 Neigh | 0.035702 | 0.035702 | 0.035702 | 0.0 | 8.17 Comm | 0.012915 | 0.012915 | 0.012915 | 0.0 | 2.95 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.08 Other | | 0.0323 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303725 -524.42594 -524.42594 -184.86953 160.33042 -32.404534 -682.53448 -524.42594 0 303800 -524.42853 -524.42853 -21.412731 20.061568 -95.950884 11.651124 -524.42853 0 303900 -524.4286 -524.4286 -9.4278491 -7.8940419 0.39292756 -20.782433 -524.4286 0 304000 -524.42861 -524.42861 -1.3271468 -3.9924618 4.322256 -4.3112347 -524.42861 0 304100 -524.42861 -524.42861 -0.085871048 0.11703037 -0.042000745 -0.33264277 -524.42861 0 304200 -524.42861 -524.42861 0.31851743 0.38485319 0.002745324 0.56795377 -524.42861 0 304300 -524.42861 -524.42861 0.43608813 0.28587745 0.33393353 0.6884534 -524.42861 0 304400 -524.42861 -524.42861 0.11500977 0.18726564 0.086310373 0.071453292 -524.42861 0 304500 -524.42861 -524.42861 0.0084194713 0.011967382 -0.040821264 0.054112297 -524.42861 0 304502 -524.42861 -524.42861 0.0013829196 -0.0048109219 0.0047226067 0.0042370741 -524.42861 0 Loop time of 0.742749 on 1 procs for 777 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.425941191 -524.428612171 -524.428612171 Force two-norm initial, final = 0.599197 9.08314e-06 Force max component initial, final = 0.542715 3.82401e-06 Final line search alpha, max atom move = 1 3.82401e-06 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6136 | 0.6136 | 0.6136 | 0.0 | 82.61 Neigh | 0.049102 | 0.049102 | 0.049102 | 0.0 | 6.61 Comm | 0.021773 | 0.021773 | 0.021773 | 0.0 | 2.93 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 0.08 Other | | 0.05751 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 118 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 : 304502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304502 -524.52234 -524.52234 -212.86627 174.41411 -55.012433 -758.0005 -524.52234 0 304600 -524.52517 -524.52517 6.269408 6.4146534 3.3517152 9.0418555 -524.52517 0 304700 -524.52521 -524.52521 -1.6703722 -7.4525946 -0.13830693 2.579785 -524.52521 0 304800 -524.52521 -524.52521 0.076039513 0.15416729 0.11081311 -0.036861866 -524.52521 0 304900 -524.52521 -524.52521 0.0013376031 -0.010849926 -0.020925157 0.035787892 -524.52521 0 304901 -524.52521 -524.52521 -0.0011969175 0.00080361245 -0.0028117605 -0.0015826044 -524.52521 0 Loop time of 0.386556 on 1 procs for 399 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 = -524.522336799 -524.525207245 -524.525207245 Force two-norm initial, final = 0.659366 4.08452e-06 Force max component initial, final = 0.602551 2.23462e-06 Final line search alpha, max atom move = 1 2.23462e-06 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30692 | 0.30692 | 0.30692 | 0.0 | 79.40 Neigh | 0.039132 | 0.039132 | 0.039132 | 0.0 | 10.12 Comm | 0.011939 | 0.011939 | 0.011939 | 0.0 | 3.09 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.08 Other | | 0.02815 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 102 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 : 304901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304901 -524.61544 -524.61544 -326.04642 127.39424 -122.47069 -983.06282 -524.61544 0 305000 -524.61889 -524.61889 2.9636063 5.3263537 0.59419612 2.9702692 -524.61889 0 305100 -524.61891 -524.61891 1.6376964 -0.10386848 2.4752529 2.5417046 -524.61891 0 305200 -524.61891 -524.61891 0.68734397 -0.016883853 0.84704233 1.2318734 -524.61891 0 305300 -524.61891 -524.61891 -0.22836194 -0.19770244 -0.17032263 -0.31706076 -524.61891 0 305400 -524.61891 -524.61891 -0.070750526 -0.11252326 -0.0091901909 -0.090538126 -524.61891 0 305446 -524.61891 -524.61891 -0.011941707 -0.0079765337 -0.014059171 -0.013789415 -524.61891 0 Loop time of 0.503598 on 1 procs for 545 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.615438939 -524.618912869 -524.618912869 Force two-norm initial, final = 0.825276 2.42384e-05 Force max component initial, final = 0.78126 1.11697e-05 Final line search alpha, max atom move = 1 1.11697e-05 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41782 | 0.41782 | 0.41782 | 0.0 | 82.97 Neigh | 0.032552 | 0.032552 | 0.032552 | 0.0 | 6.46 Comm | 0.014482 | 0.014482 | 0.014482 | 0.0 | 2.88 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.08 Other | | 0.03824 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 305446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305446 -524.69814 -524.69814 -378.89851 85.326982 -134.75171 -1087.2708 -524.69814 0 305500 -524.70146 -524.70146 -9.4833029 8.097278 12.154394 -48.701581 -524.70146 0 305600 -524.70167 -524.70167 3.7251071 14.820366 -0.63279309 -3.0122522 -524.70167 0 305700 -524.70167 -524.70167 2.5304587 1.603505 4.4882643 1.499607 -524.70167 0 305800 -524.70167 -524.70167 -0.27980259 -0.301088 -0.27498258 -0.26333719 -524.70167 0 305900 -524.70167 -524.70167 0.00067572096 0.0012246211 0.0011207764 -0.00031823456 -524.70167 0 306000 -524.70167 -524.70167 0.00017214449 0.00020339283 2.7470676e-05 0.00028556997 -524.70167 0 306057 -524.70167 -524.70167 -4.6594388e-07 -2.2193101e-06 3.2419437e-08 7.8905908e-07 -524.70167 0 Loop time of 0.547033 on 1 procs for 611 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.698135996 -524.701669272 -524.701669272 Force two-norm initial, final = 0.897448 7.13699e-09 Force max component initial, final = 0.863791 1.76973e-09 Final line search alpha, max atom move = 1 1.76973e-09 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4644 | 0.4644 | 0.4644 | 0.0 | 84.89 Neigh | 0.02456 | 0.02456 | 0.02456 | 0.0 | 4.49 Comm | 0.015404 | 0.015404 | 0.015404 | 0.0 | 2.82 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.02 Modify | 0.00047731 | 0.00047731 | 0.00047731 | 0.0 | 0.09 Other | | 0.0421 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 306057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306057 -524.76102 -524.76102 -301.1596 69.383063 -98.406163 -874.45571 -524.76102 0 306100 -524.76281 -524.76281 15.443038 -6.3915976 9.7408957 42.979816 -524.76281 0 306200 -524.76299 -524.76299 -6.7454825 -7.3298075 -4.1940676 -8.7125726 -524.76299 0 306300 -524.76299 -524.76299 0.14113635 1.4103736 -0.19480681 -0.79215776 -524.76299 0 306400 -524.76299 -524.76299 0.030242586 0.041718752 0.029356004 0.019653003 -524.76299 0 306447 -524.76299 -524.76299 0.00011743844 0.00064020478 0.0016448764 -0.0019327658 -524.76299 0 Loop time of 0.368425 on 1 procs for 390 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.76102401 -524.762993093 -524.762993093 Force two-norm initial, final = 0.717288 9.67119e-06 Force max component initial, final = 0.694467 2.06892e-06 Final line search alpha, max atom move = 1 2.06892e-06 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29731 | 0.29731 | 0.29731 | 0.0 | 80.70 Neigh | 0.032111 | 0.032111 | 0.032111 | 0.0 | 8.72 Comm | 0.011183 | 0.011183 | 0.011183 | 0.0 | 3.04 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00030661 | 0.00030661 | 0.00030661 | 0.0 | 0.08 Other | | 0.02744 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 306447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306447 -524.79264 -524.79264 -172.95083 22.938322 -44.438987 -497.35182 -524.79264 0 306500 -524.79312 -524.79312 -80.576182 -98.062041 -62.246125 -81.42038 -524.79312 0 306600 -524.79316 -524.79316 0.10100317 -0.82982268 -0.36072182 1.493554 -524.79316 0 306700 -524.79316 -524.79316 0.002884552 -0.00021106706 0.011863151 -0.0029984279 -524.79316 0 306711 -524.79316 -524.79316 -0.098413585 -0.080347081 -0.10606639 -0.10882729 -524.79316 0 Loop time of 0.244396 on 1 procs for 264 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.79264435 -524.79315909 -524.79315909 Force two-norm initial, final = 0.403466 0.000137319 Force max component initial, final = 0.394879 8.641e-05 Final line search alpha, max atom move = 1 8.641e-05 Iterations, force evaluations = 264 528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.197 | 0.197 | 0.197 | 0.0 | 80.61 Neigh | 0.021846 | 0.021846 | 0.021846 | 0.0 | 8.94 Comm | 0.0074039 | 0.0074039 | 0.0074039 | 0.0 | 3.03 Output | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.02 Modify | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.08 Other | | 0.01792 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 306711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306711 -524.78686 -524.78686 -45.831253 -61.333771 13.568239 -89.728226 -524.78686 0 306800 -524.78688 -524.78688 -1.8357133 -6.2498601 -0.10242825 0.84514834 -524.78688 0 306900 -524.78688 -524.78688 -0.8909102 -1.1813012 0.39629147 -1.8877209 -524.78688 0 307000 -524.78688 -524.78688 -0.7027929 -0.80535465 -1.4895265 0.18650242 -524.78688 0 307100 -524.78688 -524.78688 0.067438986 0.6188341 -0.12436328 -0.29215386 -524.78688 0 307159 -524.78688 -524.78688 0.00020158741 -0.0051252482 0.0059998925 -0.00026988206 -524.78688 0 Loop time of 0.380658 on 1 procs for 448 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 = -524.786857014 -524.786877311 -524.786877311 Force two-norm initial, final = 0.0901772 6.40774e-06 Force max component initial, final = 0.0712312 4.76283e-06 Final line search alpha, max atom move = 1 4.76283e-06 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33721 | 0.33721 | 0.33721 | 0.0 | 88.59 Neigh | 0.0023592 | 0.0023592 | 0.0023592 | 0.0 | 0.62 Comm | 0.0099661 | 0.0099661 | 0.0099661 | 0.0 | 2.62 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.10 Other | | 0.03067 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 307159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307159 -524.74387 -524.74387 73.026362 -151.72621 72.826888 297.97841 -524.74387 0 307200 -524.74433 -524.74433 5.2138816 -12.365722 12.445571 15.561796 -524.74433 0 307300 -524.74435 -524.74435 -0.071014897 -0.11392286 -0.043130853 -0.055990975 -524.74435 0 307400 -524.74435 -524.74435 0.0069026069 0.10828015 -0.14422393 0.056651597 -524.74435 0 307500 -524.74435 -524.74435 0.16134689 0.34701952 -0.14860215 0.28562328 -524.74435 0 307600 -524.74435 -524.74435 0.004028772 0.0045290641 0.0039227945 0.0036344573 -524.74435 0 307700 -524.74435 -524.74435 7.564816e-07 1.926385e-05 -9.350662e-06 -7.6437427e-06 -524.74435 0 307787 -524.74435 -524.74435 -5.9687389e-08 -6.6473365e-08 -6.3807445e-08 -4.8781356e-08 -524.74435 0 Loop time of 0.554243 on 1 procs for 628 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.743868005 -524.744351124 -524.744351124 Force two-norm initial, final = 0.291596 1.82043e-10 Force max component initial, final = 0.236545 5.27776e-11 Final line search alpha, max atom move = 1 5.27776e-11 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47576 | 0.47576 | 0.47576 | 0.0 | 85.84 Neigh | 0.019622 | 0.019622 | 0.019622 | 0.0 | 3.54 Comm | 0.015236 | 0.015236 | 0.015236 | 0.0 | 2.75 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00048637 | 0.00048637 | 0.00048637 | 0.0 | 0.09 Other | | 0.04305 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 307787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307787 -524.66923 -524.66923 181.36288 -214.35857 127.40574 631.04147 -524.66923 0 307800 -524.67054 -524.67054 128.83358 -16.605388 98.633977 304.47215 -524.67054 0 307900 -524.67084 -524.67084 1.3892798 4.4273204 -0.014381744 -0.24509916 -524.67084 0 308000 -524.67084 -524.67084 0.2672299 -1.2221223 2.2420798 -0.21826783 -524.67084 0 308100 -524.67084 -524.67084 -0.36174436 -1.6496224 0.79392566 -0.22953629 -524.67084 0 308200 -524.67084 -524.67084 0.021110958 -0.050334854 0.043517498 0.07015023 -524.67084 0 308242 -524.67084 -524.67084 0.0073986395 -0.026558226 0.089510619 -0.040756475 -524.67084 0 Loop time of 0.407681 on 1 procs for 455 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 = -524.669228445 -524.670841452 -524.670841452 Force two-norm initial, final = 0.56847 8.14285e-05 Force max component initial, final = 0.500977 7.10687e-05 Final line search alpha, max atom move = 1 7.10687e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34061 | 0.34061 | 0.34061 | 0.0 | 83.55 Neigh | 0.024448 | 0.024448 | 0.024448 | 0.0 | 6.00 Comm | 0.011587 | 0.011587 | 0.011587 | 0.0 | 2.84 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.08 Other | | 0.03063 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 308242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308242 -524.57274 -524.57274 256.59198 -245.48658 141.76225 873.50028 -524.57274 0 308300 -524.57557 -524.57557 -34.308481 -25.48862 -55.787105 -21.649719 -524.57557 0 308400 -524.57566 -524.57566 4.2502974 1.8279437 5.8273368 5.0956118 -524.57566 0 308500 -524.57567 -524.57567 -1.038295 0.18128899 -0.032901701 -3.2632722 -524.57567 0 308600 -524.57567 -524.57567 -0.26134958 -0.15227481 -0.22063982 -0.41113411 -524.57567 0 308700 -524.57567 -524.57567 0.18390927 0.16350932 0.226765 0.1614535 -524.57567 0 308790 -524.57567 -524.57567 0.00039782647 -0.0050911486 0.00032558866 0.0059590394 -524.57567 0 Loop time of 0.505159 on 1 procs for 548 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.572738633 -524.575666902 -524.575666902 Force two-norm initial, final = 0.766634 6.25457e-06 Force max component initial, final = 0.693577 4.73112e-06 Final line search alpha, max atom move = 1 4.73112e-06 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42062 | 0.42062 | 0.42062 | 0.0 | 83.26 Neigh | 0.031264 | 0.031264 | 0.031264 | 0.0 | 6.19 Comm | 0.014581 | 0.014581 | 0.014581 | 0.0 | 2.89 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00041938 | 0.00041938 | 0.00041938 | 0.0 | 0.08 Other | | 0.03819 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 308790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308790 -524.46716 -524.46716 299.35714 -230.57246 104.66787 1023.976 -524.46716 0 308800 -524.47002 -524.47002 -5.2961371 -5.7979383 37.075305 -47.165778 -524.47002 0 308900 -524.4711 -524.4711 18.83341 20.066584 12.517772 23.915874 -524.4711 0 309000 -524.47111 -524.47111 -0.56504321 -5.1604657 2.7425453 0.72279077 -524.47111 0 309100 -524.47111 -524.47111 1.3258055 2.6889983 0.25536373 1.0330545 -524.47111 0 309200 -524.47111 -524.47111 0.0015222825 -0.040141457 0.032739241 0.011969063 -524.47111 0 309205 -524.47111 -524.47111 -0.00089813519 -0.0033439298 0.00048484532 0.00016467892 -524.47111 0 Loop time of 0.376438 on 1 procs for 415 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.467155021 -524.471106359 -524.471106359 Force two-norm initial, final = 0.879218 7.21861e-06 Force max component initial, final = 0.813264 2.65708e-06 Final line search alpha, max atom move = 1 2.65708e-06 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31128 | 0.31128 | 0.31128 | 0.0 | 82.69 Neigh | 0.025472 | 0.025472 | 0.025472 | 0.0 | 6.77 Comm | 0.010906 | 0.010906 | 0.010906 | 0.0 | 2.90 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 0.07 Other | | 0.02842 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 309205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309205 -524.36493 -524.36493 335.99902 -161.64479 73.300131 1096.3417 -524.36493 0 309300 -524.36934 -524.36934 -5.0382684 -7.1136544 -7.9712817 -0.02986903 -524.36934 0 309400 -524.36936 -524.36936 0.022024721 0.20170078 -0.19236411 0.056737485 -524.36936 0 309500 -524.36937 -524.36937 -0.26604732 -0.45025259 -0.12370521 -0.22418414 -524.36937 0 309600 -524.36937 -524.36937 0.68317233 0.99093489 0.10099155 0.95759054 -524.36937 0 309700 -524.36937 -524.36937 0.020176637 0.014305072 0.025197499 0.021027339 -524.36937 0 309708 -524.36937 -524.36937 -0.0038558188 -0.0032636507 -0.0048930139 -0.0034107918 -524.36937 0 Loop time of 0.464414 on 1 procs for 503 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.364929969 -524.36936543 -524.36936543 Force two-norm initial, final = 0.924486 6.9166e-06 Force max component initial, final = 0.871022 3.88875e-06 Final line search alpha, max atom move = 1 3.88875e-06 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38548 | 0.38548 | 0.38548 | 0.0 | 83.00 Neigh | 0.029594 | 0.029594 | 0.029594 | 0.0 | 6.37 Comm | 0.013457 | 0.013457 | 0.013457 | 0.0 | 2.90 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.0004096 | 0.0004096 | 0.0004096 | 0.0 | 0.09 Other | | 0.03539 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 309708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309708 -524.2735 -524.2735 294.75609 -198.91348 34.767494 1048.4142 -524.2735 0 309800 -524.27729 -524.27729 -18.660589 -18.713489 -33.517153 -3.7511267 -524.27729 0 309900 -524.2773 -524.2773 -0.097694935 -1.2026646 0.72469052 0.18488925 -524.2773 0 310000 -524.2773 -524.2773 -0.14255376 -0.04134884 -0.17854578 -0.20776666 -524.2773 0 310100 -524.2773 -524.2773 -0.0021484708 0.0079656685 -0.0096708375 -0.0047402435 -524.2773 0 310198 -524.2773 -524.2773 -2.6181059e-05 -0.00017815402 -0.0003448274 0.00044443824 -524.2773 0 Loop time of 0.431283 on 1 procs for 490 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 = -524.27350152 -524.277297643 -524.277297643 Force two-norm initial, final = 0.885861 5.69457e-07 Force max component initial, final = 0.833244 3.53189e-07 Final line search alpha, max atom move = 1 3.53189e-07 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36513 | 0.36513 | 0.36513 | 0.0 | 84.66 Neigh | 0.020206 | 0.020206 | 0.020206 | 0.0 | 4.69 Comm | 0.012154 | 0.012154 | 0.012154 | 0.0 | 2.82 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.00035954 | 0.00035954 | 0.00035954 | 0.0 | 0.08 Other | | 0.03337 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 51 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310198 -524.19343 -524.19343 205.58713 -227.23795 -35.409887 879.40921 -524.19343 0 310200 -524.19359 -524.19359 86.733775 176.98299 152.53093 -69.3126 -524.19359 0 310300 -524.19622 -524.19622 -6.2300052 15.695709 -14.309058 -20.076667 -524.19622 0 310400 -524.19622 -524.19622 -1.4672687 -2.1572289 -1.489369 -0.7552083 -524.19622 0 310500 -524.19622 -524.19622 -1.3339792 -3.1834126 -1.1609561 0.34243115 -524.19622 0 310600 -524.19622 -524.19622 0.085876131 0.10304213 0.080799662 0.0737866 -524.19622 0 310700 -524.19622 -524.19622 0.0055308078 0.0076201767 0.003454532 0.0055177147 -524.19622 0 310800 -524.19622 -524.19622 -3.5498832e-05 -7.7522275e-05 1.0489797e-06 -3.00232e-05 -524.19622 0 310821 -524.19622 -524.19622 -6.9700491e-05 -6.7447019e-05 -1.4476673e-05 -0.00012717778 -524.19622 0 Loop time of 0.553334 on 1 procs for 623 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.193430522 -524.19622257 -524.19622257 Force two-norm initial, final = 0.755372 1.2358e-07 Force max component initial, final = 0.69916 1.011e-07 Final line search alpha, max atom move = 1 1.011e-07 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46816 | 0.46816 | 0.46816 | 0.0 | 84.61 Neigh | 0.025961 | 0.025961 | 0.025961 | 0.0 | 4.69 Comm | 0.015697 | 0.015697 | 0.015697 | 0.0 | 2.84 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 0.09 Other | | 0.0429 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310821 -524.12743 -524.12743 245.92047 1.9453153 -25.322896 761.13898 -524.12743 0 310900 -524.12951 -524.12951 -8.6078799 -4.0268238 4.7744573 -26.571273 -524.12951 0 311000 -524.12953 -524.12953 -4.06614 -4.4329222 -5.3791291 -2.3863689 -524.12953 0 311100 -524.12953 -524.12953 -1.1759164 -0.010332972 -1.541364 -1.9760521 -524.12953 0 311200 -524.12953 -524.12953 -1.5246599 -0.65839582 -3.0334485 -0.88213542 -524.12953 0 311300 -524.12953 -524.12953 0.0034879484 -0.0067061995 0.021014652 -0.0038446073 -524.12953 0 311310 -524.12953 -524.12953 0.0013600689 0.0011711729 0.00024582362 0.00266321 -524.12953 0 Loop time of 0.430955 on 1 procs for 489 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.127430916 -524.129528398 -524.129528398 Force two-norm initial, final = 0.636309 2.12252e-05 Force max component initial, final = 0.605286 4.70324e-06 Final line search alpha, max atom move = 1 4.70324e-06 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36616 | 0.36616 | 0.36616 | 0.0 | 84.96 Neigh | 0.019127 | 0.019127 | 0.019127 | 0.0 | 4.44 Comm | 0.012083 | 0.012083 | 0.012083 | 0.0 | 2.80 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.08 Other | | 0.03315 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 311310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311310 -524.07983 -524.07983 272.45678 200.23908 -21.662539 638.79381 -524.07983 0 311400 -524.08134 -524.08134 -12.670668 3.6298984 -35.5446 -6.0973021 -524.08134 0 311500 -524.08136 -524.08136 0.57807803 2.4958819 -0.24331249 -0.51833532 -524.08136 0 311600 -524.08136 -524.08136 -0.45031303 1.1366722 -0.57961717 -1.9079941 -524.08136 0 311700 -524.08136 -524.08136 0.038428257 0.059501958 0.056574383 -0.00079156907 -524.08136 0 311800 -524.08136 -524.08136 0.0011747643 0.0017543345 -0.0015834576 0.0033534159 -524.08136 0 311876 -524.08136 -524.08136 0.0048847765 5.140879e-05 0.0075638007 0.0070391199 -524.08136 0 Loop time of 0.50704 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 = -524.079833086 -524.081359421 -524.081359421 Force two-norm initial, final = 0.557314 8.25855e-06 Force max component initial, final = 0.508119 6.01846e-06 Final line search alpha, max atom move = 1 6.01846e-06 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42933 | 0.42933 | 0.42933 | 0.0 | 84.67 Neigh | 0.024573 | 0.024573 | 0.024573 | 0.0 | 4.85 Comm | 0.014058 | 0.014058 | 0.014058 | 0.0 | 2.77 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.08 Other | | 0.03858 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 311876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311876 -524.05152 -524.05152 189.97437 125.03545 -17.421564 462.30922 -524.05152 0 311900 -524.05217 -524.05217 -27.273353 -50.411844 -134.54347 103.13526 -524.05217 0 312000 -524.05226 -524.05226 -0.010696066 -2.1436269 0.69607896 1.4154598 -524.05226 0 312100 -524.05226 -524.05226 0.28955767 0.66703411 -0.042213833 0.24385273 -524.05226 0 312200 -524.05226 -524.05226 0.13213723 0.31537652 -0.051315448 0.13235061 -524.05226 0 312300 -524.05226 -524.05226 -0.00017730537 0.0032355685 0.0062471213 -0.010014606 -524.05226 0 312400 -524.05226 -524.05226 1.5851858e-07 8.1462874e-07 -1.4170689e-06 1.0779959e-06 -524.05226 0 312487 -524.05226 -524.05226 -4.9828492e-08 2.2544539e-08 -2.6595439e-08 -1.4543458e-07 -524.05226 0 Loop time of 0.541537 on 1 procs for 611 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.05151503 -524.052261447 -524.052261447 Force two-norm initial, final = 0.39672 1.22186e-10 Force max component initial, final = 0.367832 1.15714e-10 Final line search alpha, max atom move = 1 1.15714e-10 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46012 | 0.46012 | 0.46012 | 0.0 | 84.97 Neigh | 0.024536 | 0.024536 | 0.024536 | 0.0 | 4.53 Comm | 0.014995 | 0.014995 | 0.014995 | 0.0 | 2.77 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.08 Other | | 0.04135 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 312487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312487 -524.03757 -524.03757 67.877199 -42.619723 -17.73678 263.9881 -524.03757 0 312500 -524.03771 -524.03771 43.707175 138.33982 -42.901835 35.683537 -524.03771 0 312600 -524.03777 -524.03777 2.3055626 1.5077182 3.1537564 2.2552134 -524.03777 0 312700 -524.03777 -524.03777 0.15121367 -0.0025786488 0.30157998 0.15463969 -524.03777 0 312800 -524.03777 -524.03777 0.00025984103 -0.00067865401 0.0011150276 0.00034314956 -524.03777 0 312875 -524.03777 -524.03777 0.00015953264 0.00014137557 0.00013471655 0.00020250581 -524.03777 0 Loop time of 0.342284 on 1 procs for 388 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 = -524.03756733 -524.037765596 -524.037765596 Force two-norm initial, final = 0.219016 2.2444e-07 Force max component initial, final = 0.210078 1.61146e-07 Final line search alpha, max atom move = 1 1.61146e-07 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29366 | 0.29366 | 0.29366 | 0.0 | 85.79 Neigh | 0.012418 | 0.012418 | 0.012418 | 0.0 | 3.63 Comm | 0.0093968 | 0.0093968 | 0.0093968 | 0.0 | 2.75 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.08 Other | | 0.02646 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 312875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312875 -524.03634 -524.03634 50.712991 28.200812 -13.779657 137.71782 -524.03634 0 312900 -524.03637 -524.03637 -5.9721214 3.7539699 -15.58668 -6.0836541 -524.03637 0 313000 -524.03637 -524.03637 -0.74148108 -0.34373364 -1.4880521 -0.39265747 -524.03637 0 313100 -524.03637 -524.03637 0.037724248 -0.57630708 -0.061898321 0.75137814 -524.03637 0 313200 -524.03637 -524.03637 0.25042896 -0.12142138 0.57695867 0.29574961 -524.03637 0 313300 -524.03637 -524.03637 0.007334392 0.050245741 -0.094159885 0.06591732 -524.03637 0 313366 -524.03637 -524.03637 0.00053571308 0.00030095255 0.0012569687 4.9218019e-05 -524.03637 0 Loop time of 0.420516 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 = -524.036340591 -524.036371635 -524.036371635 Force two-norm initial, final = 0.113069 1.05859e-06 Force max component initial, final = 0.109603 1.00042e-06 Final line search alpha, max atom move = 1 1.00042e-06 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36674 | 0.36674 | 0.36674 | 0.0 | 87.21 Neigh | 0.0084968 | 0.0084968 | 0.0084968 | 0.0 | 2.02 Comm | 0.011375 | 0.011375 | 0.011375 | 0.0 | 2.70 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.09 Other | | 0.03344 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313366 -524.04815 -524.04815 34.840502 96.752196 -8.1502045 15.919514 -524.04815 0 313400 -524.04819 -524.04819 0.13891015 -2.9584827 1.96702 1.4081931 -524.04819 0 313478 -524.04819 -524.04819 -0.0073648476 0.0054799304 -0.030742201 0.003167728 -524.04819 0 Loop time of 0.0960679 on 1 procs for 112 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.048152939 -524.048192271 -524.048192271 Force two-norm initial, final = 0.0860377 2.60339e-05 Force max component initial, final = 0.0770038 2.44679e-05 Final line search alpha, max atom move = 1 2.44679e-05 Iterations, force evaluations = 112 224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082734 | 0.082734 | 0.082734 | 0.0 | 86.12 Neigh | 0.0031548 | 0.0031548 | 0.0031548 | 0.0 | 3.28 Comm | 0.0026369 | 0.0026369 | 0.0026369 | 0.0 | 2.74 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.10 Other | | 0.007433 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313478 -524.07467 -524.07467 -79.017498 -62.098736 -3.5877014 -171.36606 -524.07467 0 313500 -524.07501 -524.07501 -25.491563 -15.67656 -114.48108 53.682952 -524.07501 0 313600 -524.07504 -524.07504 2.2104123 -0.91987029 0.36276124 7.188346 -524.07504 0 313700 -524.07504 -524.07504 1.3441438 -0.055890115 1.5434701 2.5448515 -524.07504 0 313800 -524.07504 -524.07504 0.58626254 -0.042129903 1.1807696 0.6201479 -524.07504 0 313900 -524.07504 -524.07504 -0.00054560701 -0.002484843 0.0061558159 -0.005307794 -524.07504 0 314000 -524.07504 -524.07504 -5.2447783e-05 0.00020030966 -0.0012723436 0.00091469054 -524.07504 0 314009 -524.07504 -524.07504 0.00014168118 -0.0012771947 0.0022324619 -0.00053022367 -524.07504 0 Loop time of 0.463434 on 1 procs for 531 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.074665361 -524.075042869 -524.075042869 Force two-norm initial, final = 0.171009 2.75372e-06 Force max component initial, final = 0.136389 1.77656e-06 Final line search alpha, max atom move = 1 1.77656e-06 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39429 | 0.39429 | 0.39429 | 0.0 | 85.08 Neigh | 0.019809 | 0.019809 | 0.019809 | 0.0 | 4.27 Comm | 0.012961 | 0.012961 | 0.012961 | 0.0 | 2.80 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.09 Other | | 0.03587 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 51 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 314009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314009 -524.12039 -524.12039 -160.03274 -142.9193 6.9256695 -344.10458 -524.12039 0 314100 -524.1214 -524.1214 9.3535864 24.480888 -0.61279913 4.1926707 -524.1214 0 314200 -524.12142 -524.12142 0.82385203 3.2729431 -1.716508 0.91512104 -524.12142 0 314300 -524.12142 -524.12142 -0.27544526 -1.8162227 0.82913029 0.16075663 -524.12142 0 314400 -524.12142 -524.12142 0.18184327 0.062187728 0.35242106 0.13092103 -524.12142 0 314500 -524.12142 -524.12142 0.0095941521 0.0086360295 0.0075313925 0.012615034 -524.12142 0 314600 -524.12142 -524.12142 0.00023790875 0.0001328917 0.00045483554 0.000125999 -524.12142 0 314700 -524.12142 -524.12142 7.9304713e-06 5.196352e-06 8.1113303e-06 1.0483732e-05 -524.12142 0 314747 -524.12142 -524.12142 -1.0642182e-05 -7.6165386e-06 -1.2504446e-05 -1.1805562e-05 -524.12142 0 Loop time of 0.65873 on 1 procs for 738 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 = -524.120389269 -524.121424493 -524.121424493 Force two-norm initial, final = 0.327949 1.49914e-08 Force max component initial, final = 0.273838 9.94847e-09 Final line search alpha, max atom move = 1 9.94847e-09 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54662 | 0.54662 | 0.54662 | 0.0 | 82.98 Neigh | 0.041544 | 0.041544 | 0.041544 | 0.0 | 6.31 Comm | 0.019209 | 0.019209 | 0.019209 | 0.0 | 2.92 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00054908 | 0.00054908 | 0.00054908 | 0.0 | 0.08 Other | | 0.05069 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 104 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 : 314747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314747 -524.18532 -524.18532 -119.77161 46.184942 26.703393 -432.20316 -524.18532 0 314800 -524.18664 -524.18664 37.596276 50.756463 72.159202 -10.126839 -524.18664 0 314900 -524.18679 -524.18679 1.254636 5.0361247 0.66447561 -1.9366924 -524.18679 0 315000 -524.1868 -524.1868 -0.84220388 -1.0563073 -0.95612463 -0.51417966 -524.1868 0 315100 -524.1868 -524.1868 -0.011941699 0.34929243 -0.5434263 0.15830877 -524.1868 0 315200 -524.1868 -524.1868 0.13295134 0.20779045 0.10263081 0.088432769 -524.1868 0 315300 -524.1868 -524.1868 -0.0070869911 -0.0012264695 0.010957338 -0.030991842 -524.1868 0 315390 -524.1868 -524.1868 0.00033548864 0.004185238 -0.00013636281 -0.0030424092 -524.1868 0 Loop time of 0.607111 on 1 procs for 643 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 = -524.185321092 -524.18679603 -524.18679603 Force two-norm initial, final = 0.384112 9.97608e-06 Force max component initial, final = 0.343871 3.32914e-06 Final line search alpha, max atom move = 1 3.32914e-06 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47963 | 0.47963 | 0.47963 | 0.0 | 79.00 Neigh | 0.062971 | 0.062971 | 0.062971 | 0.0 | 10.37 Comm | 0.018986 | 0.018986 | 0.018986 | 0.0 | 3.13 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.08 Other | | 0.04494 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 160 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 : 315390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315390 -524.26481 -524.26481 -65.849975 257.01155 46.364841 -500.92632 -524.26481 0 315400 -524.26602 -524.26602 -24.591529 2.1616436 -213.27172 137.33549 -524.26602 0 315500 -524.26659 -524.26659 -2.9091973 21.467841 0.41590755 -30.61134 -524.26659 0 315600 -524.26661 -524.26661 -0.29446011 1.4419516 -6.6967361 4.3714041 -524.26661 0 315700 -524.26662 -524.26662 0.20957508 0.31874388 0.20584929 0.10413207 -524.26662 0 315800 -524.26662 -524.26662 -0.00061438493 -0.00048953434 -0.0083165609 0.0069629405 -524.26662 0 315859 -524.26662 -524.26662 0.001733758 -0.0048931048 0.006030801 0.004063578 -524.26662 0 Loop time of 0.445598 on 1 procs for 469 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 = -524.264811577 -524.266615401 -524.266615401 Force two-norm initial, final = 0.484999 9.74436e-06 Force max component initial, final = 0.398463 4.79631e-06 Final line search alpha, max atom move = 1 4.79631e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34739 | 0.34739 | 0.34739 | 0.0 | 77.96 Neigh | 0.051492 | 0.051492 | 0.051492 | 0.0 | 11.56 Comm | 0.014376 | 0.014376 | 0.014376 | 0.0 | 3.23 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00034642 | 0.00034642 | 0.00034642 | 0.0 | 0.08 Other | | 0.03192 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 132 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 : 315859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315859 -524.35402 -524.35402 -118.19932 256.21204 17.941209 -628.75119 -524.35402 0 315900 -524.35618 -524.35618 0.4700631 11.975991 -36.452522 25.886721 -524.35618 0 316000 -524.35641 -524.35641 -3.3177951 -1.9062757 -3.9115916 -4.1355181 -524.35641 0 316100 -524.35641 -524.35641 -0.15738373 -0.1756291 -0.12365337 -0.17286873 -524.35641 0 316200 -524.35641 -524.35641 -0.0026291996 -0.010367836 -0.006975528 0.0094557647 -524.35641 0 316300 -524.35641 -524.35641 6.9892322e-08 1.229747e-06 -1.141599e-06 1.2152903e-07 -524.35641 0 316400 -524.35641 -524.35641 2.4488363e-08 6.8359775e-09 -7.1533361e-08 1.3816247e-07 -524.35641 0 316466 -524.35641 -524.35641 -3.5524046e-09 6.9581875e-09 -3.4364895e-08 1.6749494e-08 -524.35641 0 Loop time of 0.545266 on 1 procs for 607 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.354015941 -524.356414068 -524.356414068 Force two-norm initial, final = 0.578695 3.39479e-11 Force max component initial, final = 0.500048 2.73246e-11 Final line search alpha, max atom move = 1 2.73246e-11 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45536 | 0.45536 | 0.45536 | 0.0 | 83.51 Neigh | 0.031684 | 0.031684 | 0.031684 | 0.0 | 5.81 Comm | 0.015689 | 0.015689 | 0.015689 | 0.0 | 2.88 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 0.09 Other | | 0.04196 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 316466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316466 -524.45107 -524.45107 -234.6352 130.42308 -54.423173 -779.90552 -524.45107 0 316500 -524.45381 -524.45381 -69.07563 -65.741739 -17.088384 -124.39677 -524.45381 0 316600 -524.4542 -524.4542 -8.9905575 -5.3125404 8.5584088 -30.217541 -524.4542 0 316700 -524.45421 -524.45421 -0.95518615 -1.3407071 -0.72917577 -0.79567561 -524.45421 0 316800 -524.45422 -524.45422 -0.20398836 -0.15083243 -0.24845672 -0.21267593 -524.45422 0 316900 -524.45422 -524.45422 -0.010037183 -0.032796679 0.033716751 -0.03103162 -524.45422 0 317000 -524.45422 -524.45422 -0.041413642 -0.13236266 0.11595744 -0.10783571 -524.45422 0 317100 -524.45422 -524.45422 -0.021525462 -0.026495724 -0.014802799 -0.023277863 -524.45422 0 317127 -524.45422 -524.45422 0.047352111 0.069324972 0.032887598 0.039843763 -524.45422 0 Loop time of 0.586456 on 1 procs for 661 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 = -524.451070088 -524.454215577 -524.454215577 Force two-norm initial, final = 0.672435 7.04726e-05 Force max component initial, final = 0.620122 5.51003e-05 Final line search alpha, max atom move = 1 5.51003e-05 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4882 | 0.4882 | 0.4882 | 0.0 | 83.25 Neigh | 0.035469 | 0.035469 | 0.035469 | 0.0 | 6.05 Comm | 0.01694 | 0.01694 | 0.01694 | 0.0 | 2.89 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 0.08 Other | | 0.04523 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 88 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 : 317127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317127 -524.55047 -524.55047 -301.6969 115.98592 -107.79142 -913.28521 -524.55047 0 317200 -524.55394 -524.55394 -13.327616 -33.654673 -10.322697 3.9945231 -524.55394 0 317300 -524.55397 -524.55397 0.89008931 -0.8215648 1.9148524 1.5769803 -524.55397 0 317400 -524.55397 -524.55397 -0.85699755 -1.270914 -0.79904896 -0.50102967 -524.55397 0 317500 -524.55397 -524.55397 0.16127929 -1.1521015 -0.65484843 2.2907878 -524.55397 0 317600 -524.55397 -524.55397 0.030415633 -0.13283886 0.023586451 0.20049931 -524.55397 0 317657 -524.55397 -524.55397 -0.00069143622 -0.00026739631 -0.0010988628 -0.00070804955 -524.55397 0 Loop time of 0.468794 on 1 procs for 530 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.550466333 -524.553969552 -524.553969552 Force two-norm initial, final = 0.775187 1.80553e-06 Force max component initial, final = 0.725949 8.7322e-07 Final line search alpha, max atom move = 1 8.7322e-07 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39088 | 0.39088 | 0.39088 | 0.0 | 83.38 Neigh | 0.027087 | 0.027087 | 0.027087 | 0.0 | 5.78 Comm | 0.013713 | 0.013713 | 0.013713 | 0.0 | 2.93 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.08 Other | | 0.03667 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 70 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 317657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317657 -524.64377 -524.64377 -408.16062 62.74087 -143.57533 -1143.6474 -524.64377 0 317700 -524.64766 -524.64766 27.44025 -42.491072 38.723753 86.088068 -524.64766 0 317800 -524.64804 -524.64804 -12.635517 -33.374808 22.724239 -27.255982 -524.64804 0 317900 -524.64808 -524.64808 2.2333476 1.6761121 1.9369295 3.0870013 -524.64808 0 318000 -524.64808 -524.64808 0.7661604 0.88037205 0.12608511 1.292024 -524.64808 0 318100 -524.64808 -524.64808 0.29700129 0.86174013 -0.76250786 0.79177159 -524.64808 0 318200 -524.64808 -524.64808 -0.00079387977 -0.00081868127 -0.0014531065 -0.00010985157 -524.64808 0 318300 -524.64808 -524.64808 -0.0003173791 -0.00033501651 -0.00032409849 -0.00029302232 -524.64808 0 318361 -524.64808 -524.64808 -2.4313367e-06 -0.00011223097 9.233935e-05 1.2597611e-05 -524.64808 0 Loop time of 0.641912 on 1 procs for 704 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.643772046 -524.648079741 -524.648079741 Force two-norm initial, final = 0.94769 1.16929e-07 Force max component initial, final = 0.908786 8.91347e-08 Final line search alpha, max atom move = 1 8.91347e-08 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51581 | 0.51581 | 0.51581 | 0.0 | 80.36 Neigh | 0.057918 | 0.057918 | 0.057918 | 0.0 | 9.02 Comm | 0.019592 | 0.019592 | 0.019592 | 0.0 | 3.05 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.00051546 | 0.00051546 | 0.00051546 | 0.0 | 0.08 Other | | 0.04796 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 150 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 318361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318361 -524.72428 -524.72428 -375.54112 61.947936 -107.87395 -1080.6974 -524.72428 0 318400 -524.7273 -524.7273 -55.350646 -48.195789 -26.917756 -90.938394 -524.7273 0 318500 -524.72755 -524.72755 8.8562734 7.9671077 12.510472 6.0912404 -524.72755 0 318600 -524.72756 -524.72756 -1.1516103 0.86149751 -1.1943837 -3.1219446 -524.72756 0 318700 -524.72756 -524.72756 -0.44637656 1.7117859 -1.9147148 -1.1362009 -524.72756 0 318800 -524.72756 -524.72756 -0.37918486 -0.45140889 -0.30443399 -0.38171172 -524.72756 0 318839 -524.72756 -524.72756 0.028753992 0.010554101 0.04994593 0.025761946 -524.72756 0 Loop time of 0.414582 on 1 procs for 478 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 = -524.724283312 -524.727556549 -524.727556549 Force two-norm initial, final = 0.88708 5.406e-05 Force max component initial, final = 0.858418 3.96601e-05 Final line search alpha, max atom move = 1 3.96601e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34979 | 0.34979 | 0.34979 | 0.0 | 84.37 Neigh | 0.020045 | 0.020045 | 0.020045 | 0.0 | 4.83 Comm | 0.011949 | 0.011949 | 0.011949 | 0.0 | 2.88 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.09 Other | | 0.03234 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 318839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318839 -524.77991 -524.77991 -257.227 44.292242 -53.488047 -762.4852 -524.77991 0 318900 -524.78127 -524.78127 1.5226457 -38.278746 -16.99939 59.846073 -524.78127 0 319000 -524.78133 -524.78133 7.4206656 14.592831 5.4242966 2.2448691 -524.78133 0 319100 -524.78133 -524.78133 -2.2809582 3.9446195 -8.1599288 -2.6275653 -524.78133 0 319200 -524.78134 -524.78134 -1.4361521 -1.4238784 -6.701569 3.8169912 -524.78134 0 319300 -524.78134 -524.78134 -0.091935724 -0.061142151 -0.15895245 -0.055712573 -524.78134 0 319341 -524.78134 -524.78134 0.037173597 0.073347594 -0.0042483282 0.042421525 -524.78134 0 Loop time of 0.452078 on 1 procs for 502 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.779911531 -524.781336369 -524.781336369 Force two-norm initial, final = 0.622045 9.31342e-05 Force max component initial, final = 0.60545 5.82233e-05 Final line search alpha, max atom move = 1 5.82233e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36392 | 0.36392 | 0.36392 | 0.0 | 80.50 Neigh | 0.039651 | 0.039651 | 0.039651 | 0.0 | 8.77 Comm | 0.013881 | 0.013881 | 0.013881 | 0.0 | 3.07 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.08 Other | | 0.03417 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 104 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 : 319341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319341 -524.80075 -524.80075 -126.69378 -22.120253 3.9891818 -361.95027 -524.80075 0 319400 -524.80098 -524.80098 -6.696968 -20.956471 -5.4419468 6.3075143 -524.80098 0 319500 -524.80099 -524.80099 0.54276328 0.9696172 1.0970343 -0.43836164 -524.80099 0 319600 -524.80099 -524.80099 -0.38536094 0.11536913 -0.45376331 -0.81768864 -524.80099 0 319700 -524.80099 -524.80099 -0.10340888 0.019961969 -0.26118098 -0.069007614 -524.80099 0 319794 -524.80099 -524.80099 -0.0027103133 0.0028899479 0.00038852435 -0.011409412 -524.80099 0 Loop time of 0.38534 on 1 procs for 453 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 = -524.800745013 -524.800988328 -524.800988328 Force two-norm initial, final = 0.291866 9.38777e-06 Force max component initial, final = 0.287345 9.05809e-06 Final line search alpha, max atom move = 1 9.05809e-06 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3287 | 0.3287 | 0.3287 | 0.0 | 85.30 Neigh | 0.014586 | 0.014586 | 0.014586 | 0.0 | 3.79 Comm | 0.01093 | 0.01093 | 0.01093 | 0.0 | 2.84 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.01 Modify | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.08 Other | | 0.03076 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319794 -524.78321 -524.78321 -4.0355108 -115.28504 62.97169 40.206814 -524.78321 0 319800 -524.78327 -524.78327 -12.479513 -19.934589 -15.588703 -1.9152476 -524.78327 0 319900 -524.78328 -524.78328 -0.39904218 0.72525926 0.12577162 -2.0481574 -524.78328 0 320000 -524.78328 -524.78328 -0.22873164 -0.78377496 0.16570903 -0.068128978 -524.78328 0 320100 -524.78328 -524.78328 -0.080501833 -0.36904421 -0.035226798 0.16276551 -524.78328 0 320200 -524.78328 -524.78328 0.019795985 0.0096916633 0.015874406 0.033821886 -524.78328 0 320293 -524.78328 -524.78328 0.00029417963 0.00014614047 0.00043969564 0.00029670278 -524.78328 0 Loop time of 0.410903 on 1 procs for 499 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 = -524.783210395 -524.783277251 -524.783277251 Force two-norm initial, final = 0.118223 4.39501e-07 Force max component initial, final = 0.0915139 3.49021e-07 Final line search alpha, max atom move = 1 3.49021e-07 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36019 | 0.36019 | 0.36019 | 0.0 | 87.66 Neigh | 0.0060792 | 0.0060792 | 0.0060792 | 0.0 | 1.48 Comm | 0.01109 | 0.01109 | 0.01109 | 0.0 | 2.70 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.02 Modify | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.09 Other | | 0.03309 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 320293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320293 -524.72965 -524.72965 109.94016 -199.7311 119.75441 409.79718 -524.72965 0 320300 -524.73016 -524.73016 -14.490566 44.629128 -73.087059 -15.013769 -524.73016 0 320400 -524.7304 -524.7304 -2.9658164 -1.6276985 -5.2879532 -1.9817976 -524.7304 0 320500 -524.7304 -524.7304 -0.74271099 -1.8049543 2.2203455 -2.6435242 -524.7304 0 320600 -524.7304 -524.7304 -0.12687904 -0.05279253 -0.17215226 -0.15569233 -524.7304 0 320700 -524.7304 -524.7304 0.001658814 0.050094968 -0.0081848325 -0.036933693 -524.7304 0 320762 -524.7304 -524.7304 8.5780643e-06 -0.00011038722 -0.00012496252 0.00026108393 -524.7304 0 Loop time of 0.392139 on 1 procs for 469 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.729649915 -524.730403 -524.730403 Force two-norm initial, final = 0.395449 2.53989e-07 Force max component initial, final = 0.325301 2.07238e-07 Final line search alpha, max atom move = 1 2.07238e-07 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33928 | 0.33928 | 0.33928 | 0.0 | 86.52 Neigh | 0.010568 | 0.010568 | 0.010568 | 0.0 | 2.69 Comm | 0.01089 | 0.01089 | 0.01089 | 0.0 | 2.78 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 0.09 Other | | 0.03096 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320762 -524.64744 -524.64744 193.19973 -266.47896 142.25371 703.82444 -524.64744 0 320800 -524.64924 -524.64924 -46.282134 -8.1238933 -88.321893 -42.400614 -524.64924 0 320900 -524.64934 -524.64934 -0.12105425 0.037489339 0.080704513 -0.4813566 -524.64934 0 321000 -524.64935 -524.64935 -0.62673649 -0.29661049 -1.5523684 -0.031230598 -524.64935 0 321100 -524.64935 -524.64935 -0.021082571 -0.045299158 0.00022894896 -0.018177504 -524.64935 0 321173 -524.64935 -524.64935 8.1136191e-05 -0.00094642273 -0.001455209 0.0026450403 -524.64935 0 Loop time of 0.365223 on 1 procs for 411 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.647439555 -524.64934522 -524.64934522 Force two-norm initial, final = 0.638528 2.55417e-06 Force max component initial, final = 0.558757 2.09966e-06 Final line search alpha, max atom move = 1 2.09966e-06 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30134 | 0.30134 | 0.30134 | 0.0 | 82.51 Neigh | 0.02499 | 0.02499 | 0.02499 | 0.0 | 6.84 Comm | 0.010807 | 0.010807 | 0.010807 | 0.0 | 2.96 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00034738 | 0.00034738 | 0.00034738 | 0.0 | 0.10 Other | | 0.02766 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 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 : 321173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321173 -524.54813 -524.54813 232.63159 -303.66224 103.2957 898.26131 -524.54813 0 321200 -524.55083 -524.55083 -9.5990229 3.8806462 -23.5004 -9.1773151 -524.55083 0 321300 -524.55114 -524.55114 -4.2150582 -5.4653274 -5.2481644 -1.9316828 -524.55114 0 321400 -524.55114 -524.55114 -0.33054859 0.37347618 -0.4939923 -0.87112964 -524.55114 0 321500 -524.55114 -524.55114 -0.036970737 0.20329617 0.28280871 -0.5970171 -524.55114 0 321569 -524.55114 -524.55114 0.015938991 0.015254012 0.017393204 0.015169756 -524.55114 0 Loop time of 0.345833 on 1 procs for 396 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 = -524.548134562 -524.551143965 -524.551143965 Force two-norm initial, final = 0.793704 2.94325e-05 Force max component initial, final = 0.713247 1.38134e-05 Final line search alpha, max atom move = 1 1.38134e-05 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28954 | 0.28954 | 0.28954 | 0.0 | 83.72 Neigh | 0.019669 | 0.019669 | 0.019669 | 0.0 | 5.69 Comm | 0.0099812 | 0.0099812 | 0.0099812 | 0.0 | 2.89 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.02 Modify | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.09 Other | | 0.02629 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 51 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321569 -524.49312 -524.49312 334.35058 160.25272 -15.588865 858.38788 -524.49312 0 321600 -524.495 -524.495 41.868013 -28.460448 112.05896 42.005531 -524.495 0 321700 -524.49525 -524.49525 1.1915538 1.9752565 0.86160424 0.73780049 -524.49525 0 321800 -524.49525 -524.49525 0.29466831 -0.31391275 0.3369168 0.86100087 -524.49525 0 321900 -524.49525 -524.49525 0.37492532 0.27589477 0.26609768 0.58278351 -524.49525 0 322000 -524.49525 -524.49525 0.018629091 0.1158286 0.018884693 -0.078826015 -524.49525 0 322100 -524.49525 -524.49525 0.034820148 0.023577454 0.055698236 0.025184753 -524.49525 0 322123 -524.49525 -524.49525 -0.0013364784 -0.0089270146 0.0064826587 -0.0015650794 -524.49525 0 Loop time of 0.476763 on 1 procs for 554 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.493123058 -524.495252829 -524.495252829 Force two-norm initial, final = 0.715744 9.58495e-06 Force max component initial, final = 0.681755 7.09219e-06 Final line search alpha, max atom move = 1 7.09219e-06 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40871 | 0.40871 | 0.40871 | 0.0 | 85.73 Neigh | 0.016926 | 0.016926 | 0.016926 | 0.0 | 3.55 Comm | 0.013365 | 0.013365 | 0.013365 | 0.0 | 2.80 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.09 Other | | 0.03726 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 322123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322123 -524.38466 -524.38466 353.96283 -149.62741 103.5493 1107.9666 -524.38466 0 322200 -524.38931 -524.38931 -12.252177 -13.630721 3.9571849 -27.082997 -524.38931 0 322300 -524.38935 -524.38935 0.31320702 -1.4746381 1.6533614 0.7608977 -524.38935 0 322400 -524.38935 -524.38935 -1.0684325 -0.46342034 -0.77326617 -1.968611 -524.38935 0 322500 -524.38935 -524.38935 -0.2686456 -0.40046107 -0.52548193 0.12000621 -524.38935 0 322600 -524.38935 -524.38935 -0.0054109216 -0.013622032 0.0051170801 -0.0077278133 -524.38935 0 322700 -524.38935 -524.38935 0.00010512731 6.0449507e-05 9.0809917e-05 0.00016412249 -524.38935 0 322800 -524.38935 -524.38935 -6.0167617e-07 -2.7333989e-06 5.2135195e-06 -4.285149e-06 -524.38935 0 322859 -524.38935 -524.38935 3.0492363e-07 2.7974809e-07 3.1148997e-07 3.2353284e-07 -524.38935 0 Loop time of 0.633944 on 1 procs for 736 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.384660875 -524.389347267 -524.389347267 Force two-norm initial, final = 0.936693 4.30296e-10 Force max component initial, final = 0.880242 2.57014e-10 Final line search alpha, max atom move = 1 2.57014e-10 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53806 | 0.53806 | 0.53806 | 0.0 | 84.88 Neigh | 0.028505 | 0.028505 | 0.028505 | 0.0 | 4.50 Comm | 0.017737 | 0.017737 | 0.017737 | 0.0 | 2.80 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.09 Other | | 0.04898 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 322859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322859 -524.28683 -524.28683 323.42695 -163.32189 48.613902 1084.9889 -524.28683 0 322900 -524.29081 -524.29081 20.645687 20.276261 19.925682 21.735117 -524.29081 0 323000 -524.29104 -524.29104 -2.5125378 -1.5701071 0.21034562 -6.177852 -524.29104 0 323100 -524.29104 -524.29104 -0.0095444293 0.084348505 0.013536203 -0.126518 -524.29104 0 323200 -524.29104 -524.29104 0.00019978236 -0.0013254108 0.0018521567 7.2601167e-05 -524.29104 0 323239 -524.29104 -524.29104 -1.0928214e-07 1.557302e-06 -2.2557535e-06 3.7060506e-07 -524.29104 0 Loop time of 0.33303 on 1 procs for 380 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 = -524.286826208 -524.291043558 -524.291043558 Force two-norm initial, final = 0.913931 4.08578e-08 Force max component initial, final = 0.862311 8.9468e-09 Final line search alpha, max atom move = 1 8.9468e-09 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27923 | 0.27923 | 0.27923 | 0.0 | 83.84 Neigh | 0.018499 | 0.018499 | 0.018499 | 0.0 | 5.55 Comm | 0.0095105 | 0.0095105 | 0.0095105 | 0.0 | 2.86 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.08 Other | | 0.02546 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 323239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323239 -524.19965 -524.19965 183.54684 -289.76348 -57.295782 897.69978 -524.19965 0 323300 -524.2026 -524.2026 -3.6615645 -1.2042412 -5.4934536 -4.2869985 -524.2026 0 323400 -524.20268 -524.20268 -1.1541713 1.1721186 -1.2874826 -3.3471499 -524.20268 0 323500 -524.20268 -524.20268 0.020735646 0.11353756 0.2881306 -0.33946122 -524.20268 0 323600 -524.20268 -524.20268 0.6098143 0.3957939 0.56468153 0.86896745 -524.20268 0 323700 -524.20268 -524.20268 0.010783575 0.043667411 -0.0090716717 -0.0022450147 -524.20268 0 323711 -524.20268 -524.20268 -0.0030289366 -0.01362329 0.010211299 -0.0056748183 -524.20268 0 Loop time of 0.412973 on 1 procs for 472 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.199648962 -524.202677259 -524.202677259 Force two-norm initial, final = 0.786102 2.2267e-05 Force max component initial, final = 0.713718 1.08351e-05 Final line search alpha, max atom move = 1 1.08351e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34676 | 0.34676 | 0.34676 | 0.0 | 83.97 Neigh | 0.02193 | 0.02193 | 0.02193 | 0.0 | 5.31 Comm | 0.011871 | 0.011871 | 0.011871 | 0.0 | 2.87 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.08 Other | | 0.032 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 323711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323711 -524.12438 -524.12438 203.112 -113.79866 -56.846792 779.98145 -524.12438 0 323800 -524.12665 -524.12665 -30.726836 -32.192364 -53.597503 -6.3906406 -524.12665 0 323900 -524.12666 -524.12666 -2.3080711 1.3476173 -7.6155974 -0.65623305 -524.12666 0 324000 -524.12666 -524.12666 2.5957725 3.9783006 0.54595683 3.2630601 -524.12666 0 324100 -524.12666 -524.12666 0.20117297 0.21227319 0.18701563 0.20423009 -524.12666 0 324200 -524.12666 -524.12666 -0.28297201 -0.35882882 -0.26990784 -0.22017938 -524.12666 0 324300 -524.12666 -524.12666 0.089441573 0.11555868 0.039086292 0.11367974 -524.12666 0 324321 -524.12666 -524.12666 0.023263251 0.045589179 0.016221724 0.0079788508 -524.12666 0 Loop time of 0.535877 on 1 procs for 610 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.124379834 -524.126663228 -524.126663228 Force two-norm initial, final = 0.661366 4.18789e-05 Force max component initial, final = 0.620281 3.62643e-05 Final line search alpha, max atom move = 1 3.62643e-05 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45263 | 0.45263 | 0.45263 | 0.0 | 84.47 Neigh | 0.025827 | 0.025827 | 0.025827 | 0.0 | 4.82 Comm | 0.015241 | 0.015241 | 0.015241 | 0.0 | 2.84 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.09 Other | | 0.04163 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 324321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324321 -524.06592 -524.06592 247.57157 113.84939 -49.299789 678.1651 -524.06592 0 324400 -524.06769 -524.06769 -3.0473864 -19.87902 21.834906 -11.098045 -524.06769 0 324500 -524.0677 -524.0677 0.084085066 -0.42946771 -0.017328238 0.69905115 -524.0677 0 324600 -524.0677 -524.0677 -0.010387379 -0.088271799 0.022367843 0.034741819 -524.0677 0 324700 -524.0677 -524.0677 0.081531435 -0.018431456 0.19806867 0.064957096 -524.0677 0 324800 -524.0677 -524.0677 3.6663255e-05 -2.0540439e-06 8.3619868e-05 2.8423942e-05 -524.0677 0 324815 -524.0677 -524.0677 -0.00018195041 -0.00028424095 -0.00035706715 9.5456881e-05 -524.0677 0 Loop time of 0.437715 on 1 procs for 494 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 = -524.06591673 -524.067703555 -524.067703555 Force two-norm initial, final = 0.577065 5.33183e-07 Force max component initial, final = 0.539436 2.84114e-07 Final line search alpha, max atom move = 1 2.84114e-07 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36766 | 0.36766 | 0.36766 | 0.0 | 84.00 Neigh | 0.023917 | 0.023917 | 0.023917 | 0.0 | 5.46 Comm | 0.012416 | 0.012416 | 0.012416 | 0.0 | 2.84 Output | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.02 Modify | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.10 Other | | 0.03323 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 324815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324815 -524.02766 -524.02766 243.80666 210.35822 -34.795943 555.8577 -524.02766 0 324900 -524.0288 -524.0288 2.6663318 -0.74249082 13.348041 -4.6065544 -524.0288 0 325000 -524.02882 -524.02882 -2.9066941 -1.4630741 -6.2575158 -0.99949251 -524.02882 0 325100 -524.02882 -524.02882 -0.50400973 1.42151 -1.430687 -1.5028522 -524.02882 0 325200 -524.02882 -524.02882 0.01656837 -0.8590731 -0.33927071 1.2480489 -524.02882 0 325300 -524.02882 -524.02882 0.0036768223 0.012035237 0.008618698 -0.0096234676 -524.02882 0 325311 -524.02882 -524.02882 -0.006741371 4.379936e-06 -0.0092404633 -0.01098803 -524.02882 0 Loop time of 0.432024 on 1 procs for 496 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.027661068 -524.028823088 -524.028823088 Force two-norm initial, final = 0.493764 2.17498e-05 Force max component initial, final = 0.442261 8.74268e-06 Final line search alpha, max atom move = 1 8.74268e-06 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36619 | 0.36619 | 0.36619 | 0.0 | 84.76 Neigh | 0.020288 | 0.020288 | 0.020288 | 0.0 | 4.70 Comm | 0.012098 | 0.012098 | 0.012098 | 0.0 | 2.80 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.02 Modify | 0.00033951 | 0.00033951 | 0.00033951 | 0.0 | 0.08 Other | | 0.03303 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 325311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325311 -524.0069 -524.0069 103.46619 -3.341883 -28.561537 342.302 -524.0069 0 325400 -524.00729 -524.00729 2.1846337 6.9310303 -1.3697608 0.99263172 -524.00729 0 325500 -524.00729 -524.00729 -0.18621495 -0.76996278 -0.612454 0.82377191 -524.00729 0 325600 -524.00729 -524.00729 -0.54846241 0.1824314 -0.12856985 -1.6992488 -524.00729 0 325700 -524.00729 -524.00729 0.12775357 0.17282092 0.11470034 0.095739457 -524.00729 0 325800 -524.00729 -524.00729 0.061524041 -0.0027163103 0.1326422 0.054646228 -524.00729 0 325806 -524.00729 -524.00729 0.012400063 0.039595781 -0.010129547 0.0077339542 -524.00729 0 Loop time of 0.427782 on 1 procs for 495 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.006904942 -524.007293473 -524.007293473 Force two-norm initial, final = 0.283543 4.02826e-05 Force max component initial, final = 0.272412 3.1515e-05 Final line search alpha, max atom move = 1 3.1515e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.367 | 0.367 | 0.367 | 0.0 | 85.79 Neigh | 0.015524 | 0.015524 | 0.015524 | 0.0 | 3.63 Comm | 0.011779 | 0.011779 | 0.011779 | 0.0 | 2.75 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.02 Modify | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.09 Other | | 0.03303 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 325806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325806 -523.99935 -523.99935 53.563495 -12.41964 -19.823606 192.93373 -523.99935 0 325900 -523.99944 -523.99944 0.92899074 8.3223826 -3.5217998 -2.0136105 -523.99944 0 326000 -523.99944 -523.99944 0.019067202 0.00017208049 -0.0014041561 0.058433682 -523.99944 0 326100 -523.99944 -523.99944 0.0006440604 -0.0012160052 -0.0015900874 0.0047382739 -523.99944 0 326106 -523.99944 -523.99944 0.00010974585 0.00035938056 0.00025158052 -0.00028172354 -523.99944 0 Loop time of 0.259828 on 1 procs for 300 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.999349971 -523.999438073 -523.999438073 Force two-norm initial, final = 0.157255 6.127e-07 Force max component initial, final = 0.153559 2.86057e-07 Final line search alpha, max atom move = 1 2.86057e-07 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22324 | 0.22324 | 0.22324 | 0.0 | 85.92 Neigh | 0.0093634 | 0.0093634 | 0.0093634 | 0.0 | 3.60 Comm | 0.0070777 | 0.0070777 | 0.0070777 | 0.0 | 2.72 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.02 Modify | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.09 Other | | 0.01986 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326106 -524.0051 -524.0051 45.748612 71.76591 -8.6889991 74.168926 -524.0051 0 326200 -524.00511 -524.00511 1.4049385 1.4553846 0.72785591 2.0315751 -524.00511 0 326300 -524.00511 -524.00511 0.81999951 -0.14480579 1.289558 1.3152463 -524.00511 0 326400 -524.00511 -524.00511 0.73487751 1.5522001 0.66041656 -0.0079841405 -524.00511 0 326500 -524.00511 -524.00511 0.062558705 -0.028993373 0.031944639 0.18472485 -524.00511 0 326551 -524.00511 -524.00511 -0.0017669852 -0.0033458462 0.00082581354 -0.0027809231 -524.00511 0 Loop time of 0.373955 on 1 procs for 445 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.005099122 -524.005111685 -524.005111685 Force two-norm initial, final = 0.084179 3.64726e-06 Force max component initial, final = 0.0590361 2.6632e-06 Final line search alpha, max atom move = 1 2.6632e-06 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33192 | 0.33192 | 0.33192 | 0.0 | 88.76 Neigh | 0.0023172 | 0.0023172 | 0.0023172 | 0.0 | 0.62 Comm | 0.0097446 | 0.0097446 | 0.0097446 | 0.0 | 2.61 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.09 Other | | 0.02958 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326551 -524.0246 -524.0246 -3.8605076 55.917283 3.1434499 -70.642256 -524.0246 0 326600 -524.02474 -524.02474 25.77139 4.9620088 39.409314 32.942847 -524.02474 0 326700 -524.02474 -524.02474 -0.28557233 -0.44384343 -0.32250935 -0.090364216 -524.02474 0 326800 -524.02474 -524.02474 -0.046517713 -0.16102831 0.065834746 -0.04435957 -524.02474 0 326896 -524.02474 -524.02474 -0.030669615 -0.031867042 -0.014243879 -0.045897925 -524.02474 0 Loop time of 0.303282 on 1 procs for 345 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.024596777 -524.024741872 -524.024741872 Force two-norm initial, final = 0.0939759 5.14862e-05 Force max component initial, final = 0.0562305 3.65345e-05 Final line search alpha, max atom move = 1 3.65345e-05 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25818 | 0.25818 | 0.25818 | 0.0 | 85.13 Neigh | 0.013255 | 0.013255 | 0.013255 | 0.0 | 4.37 Comm | 0.0084169 | 0.0084169 | 0.0084169 | 0.0 | 2.78 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.09 Other | | 0.02309 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326896 -524.06154 -524.06154 -136.13412 -145.59019 15.029431 -277.84161 -524.06154 0 326900 -524.06196 -524.06196 -382.71651 -159.55453 -471.81816 -516.77684 -524.06196 0 327000 -524.06227 -524.06227 5.3144204 7.8248331 3.24432 4.874108 -524.06227 0 327100 -524.06228 -524.06228 0.22685534 0.18913203 -0.47416375 0.96559774 -524.06228 0 327200 -524.06228 -524.06228 -0.15819745 -0.22848699 0.14862314 -0.39472848 -524.06228 0 327300 -524.06228 -524.06228 -0.02452701 -0.035771952 -0.0015747446 -0.036234335 -524.06228 0 327400 -524.06228 -524.06228 -3.9571587e-05 -3.7790613e-05 -4.0237863e-05 -4.0686284e-05 -524.06228 0 327500 -524.06228 -524.06228 -1.0244495e-06 1.6514492e-06 -4.1891835e-06 -5.3561422e-07 -524.06228 0 327556 -524.06228 -524.06228 -1.5040389e-09 -1.3667733e-09 -5.538679e-09 2.3933356e-09 -524.06228 0 Loop time of 0.57603 on 1 procs for 660 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.061536968 -524.062277794 -524.062277794 Force two-norm initial, final = 0.276989 1.38551e-11 Force max component initial, final = 0.221149 4.40755e-12 Final line search alpha, max atom move = 1 4.40755e-12 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49126 | 0.49126 | 0.49126 | 0.0 | 85.28 Neigh | 0.023591 | 0.023591 | 0.023591 | 0.0 | 4.10 Comm | 0.016043 | 0.016043 | 0.016043 | 0.0 | 2.79 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.08 Other | | 0.04456 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 327556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327556 -524.11903 -524.11903 -144.31735 -61.238715 34.756607 -406.46995 -524.11903 0 327600 -524.12021 -524.12021 53.743899 84.604924 88.191063 -11.564289 -524.12021 0 327700 -524.12036 -524.12036 -1.6340621 0.91137837 -5.3441277 -0.46943706 -524.12036 0 327800 -524.12036 -524.12036 0.45434601 -1.7801941 0.67861289 2.4646192 -524.12036 0 327900 -524.12036 -524.12036 0.41959875 0.60855473 0.92022601 -0.26998448 -524.12036 0 328000 -524.12036 -524.12036 0.00042914866 0.0019314891 0.0011605837 -0.0018046268 -524.12036 0 328100 -524.12036 -524.12036 0.00013600979 0.00017905982 0.00010578685 0.0001231827 -524.12036 0 328170 -524.12036 -524.12036 3.2308008e-08 6.4099399e-08 1.1389715e-07 -8.1072528e-08 -524.12036 0 Loop time of 0.569819 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 = -524.119028043 -524.120359545 -524.120359545 Force two-norm initial, final = 0.363524 7.20429e-10 Force max component initial, final = 0.323471 1.46886e-10 Final line search alpha, max atom move = 1 1.46886e-10 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46286 | 0.46286 | 0.46286 | 0.0 | 81.23 Neigh | 0.04723 | 0.04723 | 0.04723 | 0.0 | 8.29 Comm | 0.016851 | 0.016851 | 0.016851 | 0.0 | 2.96 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00048161 | 0.00048161 | 0.00048161 | 0.0 | 0.08 Other | | 0.04231 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 120 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 328170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328170 -524.19427 -524.19427 -90.276677 159.4059 55.780506 -486.01644 -524.19427 0 328200 -524.19576 -524.19576 -113.86626 -203.65531 -38.834321 -99.109143 -524.19576 0 328300 -524.19598 -524.19598 4.4436106 25.266523 14.149327 -26.085018 -524.19598 0 328400 -524.19599 -524.19599 -0.98019857 -2.7082265 -1.6984153 1.466046 -524.19599 0 328500 -524.19599 -524.19599 0.23672758 -0.024178975 -0.19087111 0.92523282 -524.19599 0 328600 -524.19599 -524.19599 5.2647288e-05 -0.0021210442 0.00011421187 0.0021647742 -524.19599 0 328671 -524.19599 -524.19599 -8.5624307e-06 6.0909943e-05 3.2524055e-05 -0.00011912129 -524.19599 0 Loop time of 0.461008 on 1 procs for 501 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.194265752 -524.19599354 -524.19599354 Force two-norm initial, final = 0.446149 1.19359e-07 Force max component initial, final = 0.386686 9.47821e-08 Final line search alpha, max atom move = 1 9.47821e-08 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37438 | 0.37438 | 0.37438 | 0.0 | 81.21 Neigh | 0.038979 | 0.038979 | 0.038979 | 0.0 | 8.46 Comm | 0.013583 | 0.013583 | 0.013583 | 0.0 | 2.95 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.08 Other | | 0.03361 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 100 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 328671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328671 -524.28186 -524.28186 -68.249376 313.12752 59.086994 -576.96265 -524.28186 0 328700 -524.28361 -524.28361 126.66113 79.482983 131.98028 168.52014 -524.28361 0 328800 -524.28397 -524.28397 -15.950116 11.647332 -59.467075 -0.03060564 -524.28397 0 328900 -524.28401 -524.28401 -0.60272212 -1.204616 -0.67795159 0.074401233 -524.28401 0 329000 -524.28401 -524.28401 0.22129483 0.4537548 0.12186812 0.088261567 -524.28401 0 329100 -524.28401 -524.28401 -0.0421444 -0.10850634 -0.15806345 0.1401366 -524.28401 0 329154 -524.28401 -524.28401 -0.0077810168 -0.0098947563 -0.02511677 0.011668476 -524.28401 0 Loop time of 0.45567 on 1 procs for 483 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.281862376 -524.284007307 -524.284007307 Force two-norm initial, final = 0.559802 2.94325e-05 Force max component initial, final = 0.458949 1.99755e-05 Final line search alpha, max atom move = 1 1.99755e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35955 | 0.35955 | 0.35955 | 0.0 | 78.91 Neigh | 0.049069 | 0.049069 | 0.049069 | 0.0 | 10.77 Comm | 0.014039 | 0.014039 | 0.014039 | 0.0 | 3.08 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.07 Other | | 0.03259 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 126 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 : 329154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329154 -524.37781 -524.37781 -195.17233 186.2904 -19.690614 -752.11678 -524.37781 0 329200 -524.38068 -524.38068 -62.023508 -108.54405 -130.14317 52.616688 -524.38068 0 329300 -524.38082 -524.38082 -6.0619346 -7.1595446 -2.3194163 -8.7068431 -524.38082 0 329400 -524.38082 -524.38082 -2.7181863 -2.719283 -2.2749676 -3.1603084 -524.38082 0 329500 -524.38082 -524.38082 -1.4360041 -2.1972649 -0.10538335 -2.0053641 -524.38082 0 329600 -524.38082 -524.38082 0.039029673 0.19272185 0.030231939 -0.10586477 -524.38082 0 329613 -524.38082 -524.38082 -0.027710279 0.0087214676 -0.058697366 -0.033154939 -524.38082 0 Loop time of 0.405577 on 1 procs for 459 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 = -524.377812596 -524.380821071 -524.380821071 Force two-norm initial, final = 0.658054 7.18032e-05 Force max component initial, final = 0.598159 4.667e-05 Final line search alpha, max atom move = 1 4.667e-05 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33963 | 0.33963 | 0.33963 | 0.0 | 83.74 Neigh | 0.023331 | 0.023331 | 0.023331 | 0.0 | 5.75 Comm | 0.011544 | 0.011544 | 0.011544 | 0.0 | 2.85 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.09 Other | | 0.03066 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 329613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329613 -524.47974 -524.47974 -303.93754 82.486096 -104.79719 -889.50153 -524.47974 0 329700 -524.48346 -524.48346 -2.7889971 -2.7618057 4.5920224 -10.197208 -524.48346 0 329800 -524.48348 -524.48348 -3.2016552 -5.7675869 -1.1564037 -2.680975 -524.48348 0 329900 -524.48348 -524.48348 -0.0054451346 -0.018200465 0.040943076 -0.039078015 -524.48348 0 330000 -524.48348 -524.48348 0.020506757 0.094553156 -0.028687919 -0.0043449661 -524.48348 0 330038 -524.48348 -524.48348 -2.8054676e-05 0.00074994596 0.00058271067 -0.0014168207 -524.48348 0 Loop time of 0.396204 on 1 procs for 425 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.479742841 -524.483484429 -524.483484429 Force two-norm initial, final = 0.758428 1.56871e-06 Force max component initial, final = 0.707226 1.12654e-06 Final line search alpha, max atom move = 1 1.12654e-06 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31648 | 0.31648 | 0.31648 | 0.0 | 79.88 Neigh | 0.038882 | 0.038882 | 0.038882 | 0.0 | 9.81 Comm | 0.011997 | 0.011997 | 0.011997 | 0.0 | 3.03 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.08 Other | | 0.02847 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 102 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 330038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330038 -524.58067 -524.58067 -409.64497 38.683869 -152.7455 -1114.8733 -524.58067 0 330100 -524.58494 -524.58494 117.41857 67.331881 169.75333 115.17048 -524.58494 0 330200 -524.58512 -524.58512 -2.4757403 -4.2531111 1.6162332 -4.7903429 -524.58512 0 330300 -524.58512 -524.58512 -0.54180162 -0.23135536 0.31953566 -1.7135852 -524.58512 0 330400 -524.58512 -524.58512 1.6695721 1.1897887 1.1395391 2.6793886 -524.58512 0 330500 -524.58512 -524.58512 -0.0026845731 -0.0041345828 0.02230736 -0.026226497 -524.58512 0 330600 -524.58512 -524.58512 0.0052313338 0.0010789107 0.007425453 0.0071896378 -524.58512 0 330648 -524.58512 -524.58512 0.0014074436 0.001971857 0.0053981156 -0.0031476418 -524.58512 0 Loop time of 0.542057 on 1 procs for 610 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.580667786 -524.585122615 -524.585122615 Force two-norm initial, final = 0.93147 5.46538e-06 Force max component initial, final = 0.886109 4.2889e-06 Final line search alpha, max atom move = 1 4.2889e-06 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45372 | 0.45372 | 0.45372 | 0.0 | 83.70 Neigh | 0.031794 | 0.031794 | 0.031794 | 0.0 | 5.87 Comm | 0.015414 | 0.015414 | 0.015414 | 0.0 | 2.84 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.01 Modify | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.09 Other | | 0.04057 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 82 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 330648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330648 -524.67402 -524.67402 -430.21637 42.911747 -116.35483 -1217.206 -524.67402 0 330700 -524.67816 -524.67816 173.4361 178.55805 -28.453448 370.20369 -524.67816 0 330800 -524.67851 -524.67851 -25.532605 -34.361821 -13.591152 -28.644841 -524.67851 0 330900 -524.67854 -524.67854 -0.032250897 0.48675799 0.14409576 -0.72760644 -524.67854 0 331000 -524.67854 -524.67854 0.12553674 0.50530396 0.18049325 -0.309187 -524.67854 0 331100 -524.67854 -524.67854 0.00047888081 0.029116633 -0.053882468 0.026202478 -524.67854 0 331179 -524.67854 -524.67854 -5.8491978e-05 -0.00013227428 -0.00035104702 0.00030784537 -524.67854 0 Loop time of 0.495181 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 = -524.674017534 -524.678539794 -524.678539794 Force two-norm initial, final = 1.00123 1.60442e-06 Force max component initial, final = 0.96707 4.38883e-07 Final line search alpha, max atom move = 1 4.38883e-07 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39732 | 0.39732 | 0.39732 | 0.0 | 80.24 Neigh | 0.046622 | 0.046622 | 0.046622 | 0.0 | 9.42 Comm | 0.014924 | 0.014924 | 0.014924 | 0.0 | 3.01 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.08 Other | | 0.03586 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 122 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 : 331179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331179 -524.75039 -524.75039 -340.63869 48.866452 -63.910331 -1006.8722 -524.75039 0 331200 -524.75248 -524.75248 -234.14152 -170.39396 -311.61682 -220.4138 -524.75248 0 331300 -524.75309 -524.75309 4.6296799 5.9577116 5.1930096 2.7383184 -524.75309 0 331400 -524.75311 -524.75311 0.1212978 -3.2096961 6.7263469 -3.1527574 -524.75311 0 331500 -524.75311 -524.75311 -0.099296967 0.25196648 -0.17266409 -0.37719329 -524.75311 0 331600 -524.75311 -524.75311 0.39465453 -0.31705857 0.79548254 0.7055396 -524.75311 0 331698 -524.75311 -524.75311 -0.0011522038 -0.012244449 0.022611737 -0.013823899 -524.75311 0 Loop time of 0.477251 on 1 procs for 519 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 = -524.750386991 -524.753107275 -524.753107275 Force two-norm initial, final = 0.823512 2.91283e-05 Force max component initial, final = 0.799634 1.79524e-05 Final line search alpha, max atom move = 1 1.79524e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38812 | 0.38812 | 0.38812 | 0.0 | 81.32 Neigh | 0.039203 | 0.039203 | 0.039203 | 0.0 | 8.21 Comm | 0.014211 | 0.014211 | 0.014211 | 0.0 | 2.98 Output | 6.4373e-05 | 6.4373e-05 | 6.4373e-05 | 0.0 | 0.01 Modify | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.08 Other | | 0.03528 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 100 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 331698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331698 -524.79702 -524.79702 -210.53999 9.334714 -5.8367821 -635.11791 -524.79702 0 331700 -524.79709 -524.79709 -49.963533 -74.688328 -77.162332 1.9600622 -524.79709 0 331800 -524.79796 -524.79796 -0.96954804 -1.1323936 -0.60835688 -1.1678936 -524.79796 0 331900 -524.79797 -524.79797 0.70589589 0.80336626 1.2523812 0.06194017 -524.79797 0 332000 -524.79797 -524.79797 0.026292351 0.00070392334 0.046072614 0.032100515 -524.79797 0 332021 -524.79797 -524.79797 -0.0052416574 -0.0069215793 -0.0044947567 -0.0043086363 -524.79797 0 Loop time of 0.290414 on 1 procs for 323 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 = -524.797024336 -524.797968951 -524.797968951 Force two-norm initial, final = 0.515969 7.49165e-06 Force max component initial, final = 0.504247 5.49404e-06 Final line search alpha, max atom move = 1 5.49404e-06 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24053 | 0.24053 | 0.24053 | 0.0 | 82.82 Neigh | 0.019436 | 0.019436 | 0.019436 | 0.0 | 6.69 Comm | 0.0084059 | 0.0084059 | 0.0084059 | 0.0 | 2.89 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.02 Modify | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.08 Other | | 0.02176 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 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 : 332021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332021 -524.80641 -524.80641 -83.193122 -74.003969 53.721007 -229.2964 -524.80641 0 332100 -524.80649 -524.80649 0.75517118 6.5248019 -9.1988755 4.9395871 -524.80649 0 332200 -524.80649 -524.80649 0.0066782735 0.038122655 -0.018908493 0.00082065926 -524.80649 0 332300 -524.80649 -524.80649 0.028895415 0.017244183 -0.00022577712 0.069667838 -524.80649 0 332400 -524.80649 -524.80649 -0.0020367102 0.0040713582 0.0057178612 -0.01589935 -524.80649 0 332500 -524.80649 -524.80649 3.7956281e-08 -5.7453105e-08 1.7505149e-07 -3.729544e-09 -524.80649 0 332504 -524.80649 -524.80649 8.9111891e-07 7.0458888e-07 7.3045231e-07 1.2383155e-06 -524.80649 0 Loop time of 0.418917 on 1 procs for 483 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 = -524.806410609 -524.806491975 -524.806491975 Force two-norm initial, final = 0.197441 1.28881e-09 Force max component initial, final = 0.182018 9.83013e-10 Final line search alpha, max atom move = 1 9.83013e-10 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35973 | 0.35973 | 0.35973 | 0.0 | 85.87 Neigh | 0.014715 | 0.014715 | 0.014715 | 0.0 | 3.51 Comm | 0.011577 | 0.011577 | 0.011577 | 0.0 | 2.76 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.08 Other | | 0.03249 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332504 -524.77734 -524.77734 34.604084 -169.5799 111.91532 161.47684 -524.77734 0 332600 -524.77753 -524.77753 3.4233999 -5.1360335 10.279302 5.1269316 -524.77753 0 332700 -524.77753 -524.77753 0.48651049 -0.74485724 0.89559239 1.3087963 -524.77753 0 332800 -524.77753 -524.77753 0.89774517 1.2626628 0.16564083 1.2649318 -524.77753 0 332900 -524.77753 -524.77753 -0.036323312 -0.1311726 -0.032957974 0.055160636 -524.77753 0 333000 -524.77753 -524.77753 -0.018619133 -0.007645349 -0.042573028 -0.0056390214 -524.77753 0 333056 -524.77753 -524.77753 -0.01675881 -0.017739162 0.0019255004 -0.034462768 -524.77753 0 Loop time of 0.466228 on 1 procs for 552 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 = -524.77733816 -524.777528216 -524.777528216 Force two-norm initial, final = 0.217206 3.93646e-05 Force max component initial, final = 0.134607 2.73545e-05 Final line search alpha, max atom move = 1 2.73545e-05 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40932 | 0.40932 | 0.40932 | 0.0 | 87.79 Neigh | 0.0076706 | 0.0076706 | 0.0076706 | 0.0 | 1.65 Comm | 0.012321 | 0.012321 | 0.012321 | 0.0 | 2.64 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.09 Other | | 0.03642 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 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 : 333056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333056 -524.71421 -524.71421 128.2552 -260.50851 144.89339 500.38072 -524.71421 0 333100 -524.71518 -524.71518 2.7611303 3.3520674 -3.4828178 8.4141413 -524.71518 0 333200 -524.71522 -524.71522 -1.7345463 -2.3079916 3.0630865 -5.9587339 -524.71522 0 333300 -524.71522 -524.71522 -0.055152056 1.9884333 -1.47509 -0.67879945 -524.71522 0 333400 -524.71522 -524.71522 0.40679496 0.12167043 0.50815216 0.59056229 -524.71522 0 333500 -524.71522 -524.71522 0.012573083 0.021202278 0.01501559 0.0015013795 -524.71522 0 333597 -524.71522 -524.71522 2.016542e-05 -0.0014661441 0.00028417662 0.0012424638 -524.71522 0 Loop time of 0.47612 on 1 procs for 541 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.714205897 -524.715220335 -524.715220335 Force two-norm initial, final = 0.484682 1.77863e-06 Force max component initial, final = 0.397198 1.16413e-06 Final line search alpha, max atom move = 1 1.16413e-06 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40329 | 0.40329 | 0.40329 | 0.0 | 84.70 Neigh | 0.023058 | 0.023058 | 0.023058 | 0.0 | 4.84 Comm | 0.013258 | 0.013258 | 0.013258 | 0.0 | 2.78 Output | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.01 Modify | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.09 Other | | 0.03605 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 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 : 333597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333597 -524.6266 -524.6266 167.38981 -347.42759 107.53586 742.06116 -524.6266 0 333600 -524.627 -524.627 35.928278 31.47392 -709.40033 785.71125 -524.627 0 333700 -524.62863 -524.62863 -1.8139852 -4.6769396 4.0470764 -4.8120925 -524.62863 0 333800 -524.62864 -524.62864 0.45846825 0.46269556 0.41075338 0.50195582 -524.62864 0 333900 -524.62864 -524.62864 0.015944539 -0.016984196 0.0073446461 0.057473166 -524.62864 0 333998 -524.62864 -524.62864 0.00055544904 0.00011506775 0.0010100472 0.00054123217 -524.62864 0 Loop time of 0.36019 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 = -524.626595692 -524.628640347 -524.628640347 Force two-norm initial, final = 0.685752 9.17665e-07 Force max component initial, final = 0.58911 8.01946e-07 Final line search alpha, max atom move = 1 8.01946e-07 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29825 | 0.29825 | 0.29825 | 0.0 | 82.80 Neigh | 0.02463 | 0.02463 | 0.02463 | 0.0 | 6.84 Comm | 0.010354 | 0.010354 | 0.010354 | 0.0 | 2.87 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Modify | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.08 Other | | 0.02663 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 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 : 333998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333998 -524.52684 -524.52684 225.56524 -326.63923 82.628797 920.70614 -524.52684 0 334000 -524.52702 -524.52702 84.897444 197.41878 143.99024 -86.716687 -524.52702 0 334100 -524.5299 -524.5299 28.261686 34.122228 37.038271 13.62456 -524.5299 0 334200 -524.5299 -524.5299 -1.681337 -5.5803996 0.69089612 -0.15450758 -524.5299 0 334300 -524.5299 -524.5299 -0.57450783 1.9873947 -2.6885819 -1.0223362 -524.5299 0 334400 -524.5299 -524.5299 0.021510612 -0.19763834 0.46844575 -0.20627557 -524.5299 0 334500 -524.5299 -524.5299 0.0053536637 0.0013072848 0.00705037 0.0077033361 -524.5299 0 334547 -524.5299 -524.5299 -0.0001473576 0.00027176729 -0.0021856303 0.0014717902 -524.5299 0 Loop time of 0.479366 on 1 procs for 549 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.526835429 -524.52990306 -524.52990306 Force two-norm initial, final = 0.814033 2.16173e-06 Force max component initial, final = 0.73106 1.73579e-06 Final line search alpha, max atom move = 1 1.73579e-06 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40522 | 0.40522 | 0.40522 | 0.0 | 84.53 Neigh | 0.023834 | 0.023834 | 0.023834 | 0.0 | 4.97 Comm | 0.013463 | 0.013463 | 0.013463 | 0.0 | 2.81 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.02 Modify | 0.00036645 | 0.00036645 | 0.00036645 | 0.0 | 0.08 Other | | 0.03641 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334547 -524.42726 -524.42726 317.66235 -197.15707 98.311175 1051.8329 -524.42726 0 334600 -524.43099 -524.43099 57.249493 49.304811 24.011127 98.432542 -524.43099 0 334700 -524.43117 -524.43117 -22.153373 -6.603538 -43.603586 -16.252994 -524.43117 0 334800 -524.43118 -524.43118 0.35064414 1.1567503 0.42113331 -0.52595121 -524.43118 0 334900 -524.43118 -524.43118 1.1392093 2.3647564 0.48282666 0.57004489 -524.43118 0 335000 -524.43118 -524.43118 0.38979175 0.61852675 0.31982694 0.23102156 -524.43118 0 335100 -524.43118 -524.43118 0.018251029 0.034448299 -0.0018279417 0.02213273 -524.43118 0 335200 -524.43118 -524.43118 0.00010122939 9.6382856e-05 0.00014195937 6.5345947e-05 -524.43118 0 335244 -524.43118 -524.43118 0.00021280855 -8.4773883e-05 0.00053556405 0.00018763547 -524.43118 0 Loop time of 0.615367 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 = -524.427260803 -524.431176546 -524.431176546 Force two-norm initial, final = 0.892753 4.57831e-07 Force max component initial, final = 0.835385 4.25489e-07 Final line search alpha, max atom move = 1 4.25489e-07 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51653 | 0.51653 | 0.51653 | 0.0 | 83.94 Neigh | 0.034418 | 0.034418 | 0.034418 | 0.0 | 5.59 Comm | 0.017409 | 0.017409 | 0.017409 | 0.0 | 2.83 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.08 Other | | 0.04642 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 87 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335244 -524.33748 -524.33748 340.57435 -142.72454 90.902843 1073.5448 -524.33748 0 335300 -524.34128 -524.34128 -26.086491 -47.375805 -21.473766 -9.4099019 -524.34128 0 335400 -524.34141 -524.34141 -2.052415 -1.381663 -3.5598289 -1.215753 -524.34141 0 335500 -524.34142 -524.34142 -3.6125419 -4.5570256 1.2506918 -7.531292 -524.34142 0 335600 -524.34142 -524.34142 0.19059039 0.30636447 0.65258214 -0.38717543 -524.34142 0 335700 -524.34142 -524.34142 -0.043353513 -0.010165085 -0.036017252 -0.083878203 -524.34142 0 335707 -524.34142 -524.34142 0.003515566 -0.071213972 0.046429597 0.035331073 -524.34142 0 Loop time of 0.416598 on 1 procs for 463 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.337478324 -524.341418423 -524.341418423 Force two-norm initial, final = 0.900841 7.35928e-05 Force max component initial, final = 0.852918 5.66031e-05 Final line search alpha, max atom move = 1 5.66031e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34381 | 0.34381 | 0.34381 | 0.0 | 82.53 Neigh | 0.028777 | 0.028777 | 0.028777 | 0.0 | 6.91 Comm | 0.012285 | 0.012285 | 0.012285 | 0.0 | 2.95 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.08 Other | | 0.03134 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335707 -524.25997 -524.25997 289.5885 -179.52608 60.757078 987.53451 -524.25997 0 335800 -524.26311 -524.26311 29.224999 39.81877 43.129127 4.7271001 -524.26311 0 335900 -524.26312 -524.26312 1.8450469 2.3296477 0.76138735 2.4441055 -524.26312 0 336000 -524.26313 -524.26313 -0.20870968 -2.8742422 1.5996655 0.64844765 -524.26313 0 336055 -524.26313 -524.26313 0.01588031 0.020662588 0.030390754 -0.0034124112 -524.26313 0 Loop time of 0.311971 on 1 procs for 348 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.259974153 -524.263126243 -524.263126243 Force two-norm initial, final = 0.830586 5.77399e-05 Force max component initial, final = 0.78485 2.41611e-05 Final line search alpha, max atom move = 1 2.41611e-05 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25754 | 0.25754 | 0.25754 | 0.0 | 82.55 Neigh | 0.021511 | 0.021511 | 0.021511 | 0.0 | 6.90 Comm | 0.0091066 | 0.0091066 | 0.0091066 | 0.0 | 2.92 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.01 Modify | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.08 Other | | 0.02352 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 55 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 336055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336055 -524.19668 -524.19668 293.2119 -0.46037879 30.062403 850.03367 -524.19668 0 336100 -524.19899 -524.19899 19.316036 15.766693 23.406337 18.775079 -524.19899 0 336200 -524.1991 -524.1991 -1.306192 -0.73883678 -1.0397263 -2.1400128 -524.1991 0 336300 -524.1991 -524.1991 1.8161857 0.16475373 4.1124659 1.1713375 -524.1991 0 336400 -524.1991 -524.1991 1.2864018 1.9731511 0.080692316 1.805362 -524.1991 0 336500 -524.1991 -524.1991 -0.0013888951 -0.0025116516 -0.0028679753 0.0012129416 -524.1991 0 336595 -524.1991 -524.1991 0.00020398075 -0.00021175458 0.00031001051 0.00051368631 -524.1991 0 Loop time of 0.470533 on 1 procs for 540 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 = -524.196677637 -524.199099803 -524.199099803 Force two-norm initial, final = 0.705178 5.09138e-07 Force max component initial, final = 0.675787 4.08374e-07 Final line search alpha, max atom move = 1 4.08374e-07 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40002 | 0.40002 | 0.40002 | 0.0 | 85.01 Neigh | 0.020352 | 0.020352 | 0.020352 | 0.0 | 4.33 Comm | 0.013217 | 0.013217 | 0.013217 | 0.0 | 2.81 Output | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.01 Modify | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.09 Other | | 0.03646 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 336595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336595 -524.1515 -524.1515 308.58492 208.44693 26.424812 690.88302 -524.1515 0 336600 -524.15247 -524.15247 -251.53422 -193.22049 -249.04043 -312.34174 -524.15247 0 336700 -524.15311 -524.15311 0.3877765 -0.45666207 1.6004827 0.019508839 -524.15311 0 336800 -524.15311 -524.15311 -0.37574553 -0.43630853 0.042484556 -0.73341261 -524.15311 0 336900 -524.15311 -524.15311 -0.0039948539 -0.068005586 0.016627672 0.039393352 -524.15311 0 336967 -524.15311 -524.15311 0.0060778159 -0.0035642879 -0.0029835279 0.024781263 -524.15311 0 Loop time of 0.33121 on 1 procs for 372 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.151501245 -524.153112471 -524.153112471 Force two-norm initial, final = 0.597759 3.98212e-05 Force max component initial, final = 0.549422 1.97077e-05 Final line search alpha, max atom move = 1 1.97077e-05 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27809 | 0.27809 | 0.27809 | 0.0 | 83.96 Neigh | 0.017886 | 0.017886 | 0.017886 | 0.0 | 5.40 Comm | 0.0094006 | 0.0094006 | 0.0094006 | 0.0 | 2.84 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.08 Other | | 0.02552 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 336967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336967 -524.12461 -524.12461 202.35874 124.43568 9.1383055 473.50222 -524.12461 0 337000 -524.12529 -524.12529 14.353154 42.774285 -3.614149 3.8993259 -524.12529 0 337100 -524.12535 -524.12535 1.6452784 -3.5016301 1.5613971 6.8760681 -524.12535 0 337200 -524.12535 -524.12535 0.072527954 0.46377809 -0.13135385 -0.11484038 -524.12535 0 337300 -524.12535 -524.12535 0.09144441 -0.034514309 -0.26607328 0.57492082 -524.12535 0 337400 -524.12535 -524.12535 -0.0010895695 0.040253709 -0.098558924 0.055036507 -524.12535 0 337456 -524.12535 -524.12535 0.0097329885 0.0076572767 0.0010131122 0.020528576 -524.12535 0 Loop time of 0.424991 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 = -524.124613862 -524.125353937 -524.125353937 Force two-norm initial, final = 0.4046 1.75652e-05 Force max component initial, final = 0.376652 1.63298e-05 Final line search alpha, max atom move = 1 1.63298e-05 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36438 | 0.36438 | 0.36438 | 0.0 | 85.74 Neigh | 0.016235 | 0.016235 | 0.016235 | 0.0 | 3.82 Comm | 0.011575 | 0.011575 | 0.011575 | 0.0 | 2.72 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.08 Other | | 0.0324 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 337456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337456 -524.1112 -524.1112 75.412088 -42.070961 -4.0733452 272.38057 -524.1112 0 337500 -524.11138 -524.11138 8.3792989 -27.537347 27.072762 25.602481 -524.11138 0 337600 -524.1114 -524.1114 -0.44001632 0.29494121 -0.48985933 -1.1251308 -524.1114 0 337700 -524.1114 -524.1114 -0.047756809 0.48452601 0.13362259 -0.76141903 -524.1114 0 337800 -524.1114 -524.1114 0.10184367 0.17522114 0.06802236 0.062287507 -524.1114 0 337885 -524.1114 -524.1114 0.017292247 -0.047477899 0.017804797 0.081549844 -524.1114 0 Loop time of 0.36914 on 1 procs for 429 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.111197802 -524.111396592 -524.111396592 Force two-norm initial, final = 0.224934 7.67797e-05 Force max component initial, final = 0.216707 6.48793e-05 Final line search alpha, max atom move = 1 6.48793e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31963 | 0.31963 | 0.31963 | 0.0 | 86.59 Neigh | 0.010876 | 0.010876 | 0.010876 | 0.0 | 2.95 Comm | 0.0099738 | 0.0099738 | 0.0099738 | 0.0 | 2.70 Output | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.01 Modify | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.08 Other | | 0.0283 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337885 -524.10982 -524.10982 53.341579 28.066218 -11.999774 143.95829 -524.10982 0 337900 -524.10984 -524.10984 -26.039052 -8.1674597 -33.673901 -36.275795 -524.10984 0 338000 -524.10985 -524.10985 -0.018759558 -0.23904796 0.15380464 0.028964644 -524.10985 0 338100 -524.10985 -524.10985 0.015111433 0.010205051 0.03910734 -0.0039780921 -524.10985 0 338200 -524.10985 -524.10985 0.059617724 0.040840026 0.096131208 0.041881937 -524.10985 0 338299 -524.10985 -524.10985 -0.0041983568 -0.0058394458 -0.0028847147 -0.0038709097 -524.10985 0 Loop time of 0.345224 on 1 procs for 414 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 = -524.109817943 -524.10985038 -524.10985038 Force two-norm initial, final = 0.117764 6.0398e-06 Force max component initial, final = 0.114543 4.64645e-06 Final line search alpha, max atom move = 1 4.64645e-06 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30435 | 0.30435 | 0.30435 | 0.0 | 88.16 Neigh | 0.0038669 | 0.0038669 | 0.0038669 | 0.0 | 1.12 Comm | 0.0091913 | 0.0091913 | 0.0091913 | 0.0 | 2.66 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.02 Modify | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.08 Other | | 0.02748 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 338299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338299 -524.1208 -524.1208 31.851657 93.408009 -18.264876 20.411837 -524.1208 0 338300 -524.1208 -524.1208 -36.86667 -27.666474 -47.804556 -35.128979 -524.1208 0 338400 -524.12084 -524.12084 -0.0014874578 -0.0098540899 0.001852898 0.0035388183 -524.12084 0 338424 -524.12084 -524.12084 -0.0003240683 -0.0014121705 -0.0011917386 0.0016317042 -524.12084 0 Loop time of 0.10719 on 1 procs for 125 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 = -524.120795618 -524.120835341 -524.120835341 Force two-norm initial, final = 0.0854802 4.05408e-06 Force max component initial, final = 0.0743253 1.29837e-06 Final line search alpha, max atom move = 1 1.29837e-06 Iterations, force evaluations = 125 250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091929 | 0.091929 | 0.091929 | 0.0 | 85.76 Neigh | 0.0038691 | 0.0038691 | 0.0038691 | 0.0 | 3.61 Comm | 0.0029788 | 0.0029788 | 0.0029788 | 0.0 | 2.78 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.02 Modify | 7.844e-05 | 7.844e-05 | 7.844e-05 | 0.0 | 0.07 Other | | 0.008311 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 338424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338424 -524.14582 -524.14582 -88.040882 -72.222611 -26.204655 -165.69538 -524.14582 0 338500 -524.14618 -524.14618 -8.7773288 -4.1736314 -2.317857 -19.840498 -524.14618 0 338600 -524.14619 -524.14619 1.3950684 1.5648148 1.6946101 0.92578018 -524.14619 0 338700 -524.14619 -524.14619 0.00059299474 -0.00029701647 0.0023243658 -0.00024836511 -524.14619 0 338800 -524.14619 -524.14619 -4.8178204e-07 -6.2681516e-07 -3.5654775e-07 -4.619832e-07 -524.14619 0 338845 -524.14619 -524.14619 7.5299317e-07 5.5626218e-06 -2.0179851e-06 -1.2856573e-06 -524.14619 0 Loop time of 0.362239 on 1 procs for 421 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 = -524.1458196 -524.146187706 -524.146187706 Force two-norm initial, final = 0.171501 4.85734e-09 Force max component initial, final = 0.131845 4.42589e-09 Final line search alpha, max atom move = 1 4.42589e-09 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30906 | 0.30906 | 0.30906 | 0.0 | 85.32 Neigh | 0.014199 | 0.014199 | 0.014199 | 0.0 | 3.92 Comm | 0.010582 | 0.010582 | 0.010582 | 0.0 | 2.92 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.01 Modify | 0.00031567 | 0.00031567 | 0.00031567 | 0.0 | 0.09 Other | | 0.02803 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 338845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338845 -524.18921 -524.18921 -166.94143 -145.13341 -26.793397 -328.89747 -524.18921 0 338900 -524.19016 -524.19016 -29.631314 -35.950209 -18.256524 -34.68721 -524.19016 0 339000 -524.19019 -524.19019 0.24409342 0.18406349 0.41832364 0.12989314 -524.19019 0 339100 -524.19019 -524.19019 -0.027691972 -0.072560752 0.016827819 -0.027342983 -524.19019 0 339200 -524.19019 -524.19019 -0.39456003 -0.42200481 -0.38466612 -0.37700915 -524.19019 0 339261 -524.19019 -524.19019 -0.0015672463 -0.021269486 0.010043508 0.0065242395 -524.19019 0 Loop time of 0.370866 on 1 procs for 416 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 = -524.189206117 -524.190185514 -524.190185514 Force two-norm initial, final = 0.318696 1.94779e-05 Force max component initial, final = 0.261677 1.692e-05 Final line search alpha, max atom move = 1 1.692e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30927 | 0.30927 | 0.30927 | 0.0 | 83.39 Neigh | 0.021944 | 0.021944 | 0.021944 | 0.0 | 5.92 Comm | 0.010777 | 0.010777 | 0.010777 | 0.0 | 2.91 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.02 Modify | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.08 Other | | 0.02852 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 339261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339261 -524.25056 -524.25056 -124.12398 47.190133 -14.513012 -405.04905 -524.25056 0 339300 -524.25176 -524.25176 -116.40065 -117.04554 -140.74039 -91.416026 -524.25176 0 339400 -524.25192 -524.25192 -18.470932 -20.980972 -13.198222 -21.233602 -524.25192 0 339500 -524.25193 -524.25193 0.011470226 -8.2468044 7.3695109 0.9117042 -524.25193 0 339600 -524.25193 -524.25193 0.31395946 0.36218586 0.61169669 -0.032004169 -524.25193 0 339700 -524.25193 -524.25193 -0.00073835424 -0.0011068587 -0.0020997561 0.00099155209 -524.25193 0 339728 -524.25193 -524.25193 -0.0022290093 -0.0024169107 -0.0065884431 0.002318326 -524.25193 0 Loop time of 0.431878 on 1 procs for 467 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 = -524.25056263 -524.251927273 -524.251927273 Force two-norm initial, final = 0.363029 6.92694e-06 Force max component initial, final = 0.322197 5.23966e-06 Final line search alpha, max atom move = 1 5.23966e-06 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34292 | 0.34292 | 0.34292 | 0.0 | 79.40 Neigh | 0.04344 | 0.04344 | 0.04344 | 0.0 | 10.06 Comm | 0.013325 | 0.013325 | 0.013325 | 0.0 | 3.09 Output | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.01 Modify | 0.00036454 | 0.00036454 | 0.00036454 | 0.0 | 0.08 Other | | 0.03176 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 111 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 : 339728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339728 -524.32506 -524.32506 -74.130563 241.73585 -0.50647842 -463.62106 -524.32506 0 339800 -524.32664 -524.32664 -42.588636 -0.70992215 -49.921913 -77.134072 -524.32664 0 339900 -524.32671 -524.32671 0.087200936 -1.3555795 0.885989 0.73119332 -524.32671 0 340000 -524.32671 -524.32671 0.2405678 0.8495068 0.82613315 -0.95393654 -524.32671 0 340100 -524.32671 -524.32671 -0.53692664 -0.48113216 -0.69100352 -0.43864423 -524.32671 0 340200 -524.32671 -524.32671 0.018138118 0.030148963 0.017813622 0.0064517702 -524.32671 0 340207 -524.32671 -524.32671 0.0047834938 0.0064852527 -0.06030941 0.068174639 -524.32671 0 Loop time of 0.426731 on 1 procs for 479 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 = -524.325060368 -524.326707357 -524.326707357 Force two-norm initial, final = 0.452098 7.28411e-05 Force max component initial, final = 0.368713 5.4223e-05 Final line search alpha, max atom move = 1 5.4223e-05 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35012 | 0.35012 | 0.35012 | 0.0 | 82.05 Neigh | 0.031736 | 0.031736 | 0.031736 | 0.0 | 7.44 Comm | 0.012527 | 0.012527 | 0.012527 | 0.0 | 2.94 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.08 Other | | 0.03195 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 82 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 340207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340207 -524.40902 -524.40902 -150.41641 178.7798 -35.34821 -594.68082 -524.40902 0 340300 -524.41126 -524.41126 13.526174 25.730156 -4.4569329 19.305299 -524.41126 0 340400 -524.41128 -524.41128 -1.8999934 -4.0289929 -1.4489017 -0.22208546 -524.41128 0 340500 -524.41128 -524.41128 -0.86386407 -1.3187341 -1.3154814 0.042623373 -524.41128 0 340600 -524.41128 -524.41128 -0.02176184 -0.0026182376 -0.027209836 -0.035457447 -524.41128 0 340700 -524.41128 -524.41128 0.0013676778 -0.010165812 -0.0041421749 0.01841102 -524.41128 0 340800 -524.41128 -524.41128 3.6953172e-05 0.00010738515 -0.00011610496 0.00011957932 -524.41128 0 340820 -524.41128 -524.41128 -0.00028561224 -0.00034307412 -4.9470295e-05 -0.00046429229 -524.41128 0 Loop time of 0.524122 on 1 procs for 613 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.409017508 -524.411282555 -524.411282555 Force two-norm initial, final = 0.534769 4.63866e-07 Force max component initial, final = 0.472859 3.69201e-07 Final line search alpha, max atom move = 1 3.69201e-07 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4466 | 0.4466 | 0.4466 | 0.0 | 85.21 Neigh | 0.021626 | 0.021626 | 0.021626 | 0.0 | 4.13 Comm | 0.014699 | 0.014699 | 0.014699 | 0.0 | 2.80 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.08 Other | | 0.04068 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 340820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340820 -524.5007 -524.5007 -178.53358 178.814 -43.269714 -671.14502 -524.5007 0 340900 -524.50323 -524.50323 -3.5340041 -0.99762384 -9.6409147 0.036526338 -524.50323 0 341000 -524.50325 -524.50325 0.32716562 0.19761546 0.24572513 0.53815628 -524.50325 0 341100 -524.50325 -524.50325 -0.53003483 -0.41317603 -0.47290241 -0.70402605 -524.50325 0 341200 -524.50326 -524.50326 -0.088881345 -0.063685555 -0.069788674 -0.13316981 -524.50326 0 341300 -524.50326 -524.50326 -0.0017606247 0.005435077 -0.0065861793 -0.0041307718 -524.50326 0 341313 -524.50326 -524.50326 0.028435022 0.091770182 -0.012407904 0.0059427859 -524.50326 0 Loop time of 0.431704 on 1 procs for 493 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.500703219 -524.503255057 -524.503255057 Force two-norm initial, final = 0.593273 7.42115e-05 Force max component initial, final = 0.533524 7.29271e-05 Final line search alpha, max atom move = 1 7.29271e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35816 | 0.35816 | 0.35816 | 0.0 | 82.96 Neigh | 0.027745 | 0.027745 | 0.027745 | 0.0 | 6.43 Comm | 0.012614 | 0.012614 | 0.012614 | 0.0 | 2.92 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00037432 | 0.00037432 | 0.00037432 | 0.0 | 0.09 Other | | 0.03274 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 341313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341313 -524.59249 -524.59249 -224.04669 204.22528 -77.693538 -798.67181 -524.59249 0 341400 -524.59507 -524.59507 -7.0446987 1.8296785 -30.162027 7.1982521 -524.59507 0 341500 -524.59513 -524.59513 3.5681977 2.6321259 7.0480486 1.0244185 -524.59513 0 341600 -524.59513 -524.59513 2.0376135 -0.16149495 2.2431425 4.0311931 -524.59513 0 341700 -524.59513 -524.59513 -0.084541058 -0.022776995 0.64862729 -0.87947347 -524.59513 0 341800 -524.59513 -524.59513 0.0074849263 -0.0055074562 -0.002010862 0.029973097 -524.59513 0 341824 -524.59513 -524.59513 0.015971091 0.010763934 -0.021571054 0.058720394 -524.59513 0 Loop time of 0.453772 on 1 procs for 511 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 = -524.592487233 -524.595130787 -524.595130787 Force two-norm initial, final = 0.690625 5.08746e-05 Force max component initial, final = 0.634743 4.66736e-05 Final line search alpha, max atom move = 1 4.66736e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36986 | 0.36986 | 0.36986 | 0.0 | 81.51 Neigh | 0.035664 | 0.035664 | 0.035664 | 0.0 | 7.86 Comm | 0.013703 | 0.013703 | 0.013703 | 0.0 | 3.02 Output | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.01 Modify | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.08 Other | | 0.03413 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 94 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 : 341824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341824 -524.67575 -524.67575 -320.76355 151.06251 -115.85048 -997.50267 -524.67575 0 341900 -524.67887 -524.67887 43.22064 -44.267829 97.68448 76.245269 -524.67887 0 342000 -524.67899 -524.67899 -0.43653674 -1.3675544 -0.45789993 0.51584412 -524.67899 0 342100 -524.67899 -524.67899 -0.0071349175 0.33029889 -0.72023214 0.3685285 -524.67899 0 342200 -524.67899 -524.67899 -0.24178015 -0.45478657 -0.024828455 -0.24572541 -524.67899 0 342300 -524.67899 -524.67899 -0.00056462239 -0.00097251709 0.00054942053 -0.0012707706 -524.67899 0 342400 -524.67899 -524.67899 2.2557095e-05 2.8112156e-05 1.1471849e-05 2.8087281e-05 -524.67899 0 342451 -524.67899 -524.67899 -5.417185e-05 -7.0239328e-05 -3.313629e-05 -5.9139934e-05 -524.67899 0 Loop time of 0.544848 on 1 procs for 627 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.675753576 -524.678988261 -524.678988261 Force two-norm initial, final = 0.831793 7.7877e-08 Force max component initial, final = 0.792572 5.57816e-08 Final line search alpha, max atom move = 1 5.57816e-08 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4525 | 0.4525 | 0.4525 | 0.0 | 83.05 Neigh | 0.034151 | 0.034151 | 0.034151 | 0.0 | 6.27 Comm | 0.016048 | 0.016048 | 0.016048 | 0.0 | 2.95 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.08 Other | | 0.04163 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 91 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 : 342451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342451 -524.74299 -524.74299 -325.68523 93.707838 -132.19105 -938.57246 -524.74299 0 342500 -524.74511 -524.74511 24.222257 73.182855 74.66122 -75.177304 -524.74511 0 342600 -524.74536 -524.74536 0.12058833 -3.1764553 5.2355269 -1.6973067 -524.74536 0 342700 -524.74537 -524.74537 -0.12844329 -0.16050073 -0.17201537 -0.052813763 -524.74537 0 342800 -524.74537 -524.74537 0.013027092 0.015535014 0.021694428 0.0018518336 -524.74537 0 342838 -524.74537 -524.74537 0.011790561 -0.019835554 0.027754589 0.027452648 -524.74537 0 Loop time of 0.356018 on 1 procs for 387 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.742988854 -524.745369058 -524.745369058 Force two-norm initial, final = 0.774291 3.49555e-05 Force max component initial, final = 0.745499 2.20393e-05 Final line search alpha, max atom move = 1 2.20393e-05 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28102 | 0.28102 | 0.28102 | 0.0 | 78.93 Neigh | 0.037645 | 0.037645 | 0.037645 | 0.0 | 10.57 Comm | 0.011159 | 0.011159 | 0.011159 | 0.0 | 3.13 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.08 Other | | 0.02586 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 100 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 : 342838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342838 -524.78301 -524.78301 -215.16157 58.068152 -89.39254 -614.16033 -524.78301 0 342900 -524.78379 -524.78379 -18.469608 -37.817391 -2.0547503 -15.536681 -524.78379 0 343000 -524.78386 -524.78386 2.1949488 2.4497009 2.321843 1.8133025 -524.78386 0 343100 -524.78386 -524.78386 -0.34044622 -1.2174546 0.0838375 0.11227846 -524.78386 0 343200 -524.78386 -524.78386 0.63471467 0.2058549 1.0117551 0.68653404 -524.78386 0 343300 -524.78386 -524.78386 -0.1026838 -0.085685674 -0.12350472 -0.098861015 -524.78386 0 343397 -524.78386 -524.78386 -0.033647804 -0.01340254 -0.063405835 -0.024135037 -524.78386 0 Loop time of 0.486327 on 1 procs for 559 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 = -524.783013352 -524.783858514 -524.783858514 Force two-norm initial, final = 0.503711 6.17773e-05 Force max component initial, final = 0.487676 5.03398e-05 Final line search alpha, max atom move = 1 5.03398e-05 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40406 | 0.40406 | 0.40406 | 0.0 | 83.08 Neigh | 0.029682 | 0.029682 | 0.029682 | 0.0 | 6.10 Comm | 0.014297 | 0.014297 | 0.014297 | 0.0 | 2.94 Output | 6.2466e-05 | 6.2466e-05 | 6.2466e-05 | 0.0 | 0.01 Modify | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.09 Other | | 0.03777 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343397 -524.78741 -524.78741 -85.69021 -12.930422 -33.73726 -210.40295 -524.78741 0 343400 -524.78742 -524.78742 21.151348 0.36977982 11.912478 51.171784 -524.78742 0 343500 -524.78747 -524.78747 0.4639961 4.2731924 6.5028969 -9.384101 -524.78747 0 343600 -524.78747 -524.78747 0.056707798 -0.15221531 -0.20022025 0.52255896 -524.78747 0 343700 -524.78747 -524.78747 -0.002185813 -0.0079998598 -0.020630121 0.022072542 -524.78747 0 343800 -524.78747 -524.78747 -1.6542222e-05 -2.3284053e-05 -3.4961735e-05 8.6191219e-06 -524.78747 0 343813 -524.78747 -524.78747 -2.2612047e-06 -8.5689123e-06 4.0494993e-06 -2.264201e-06 -524.78747 0 Loop time of 0.342054 on 1 procs for 416 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 = -524.787410592 -524.78746937 -524.78746937 Force two-norm initial, final = 0.170466 7.78571e-09 Force max component initial, final = 0.167042 6.80244e-09 Final line search alpha, max atom move = 1 6.80244e-09 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30133 | 0.30133 | 0.30133 | 0.0 | 88.10 Neigh | 0.0030119 | 0.0030119 | 0.0030119 | 0.0 | 0.88 Comm | 0.009315 | 0.009315 | 0.009315 | 0.0 | 2.72 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.09 Other | | 0.02801 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 343813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343813 -524.75424 -524.75424 37.367591 -103.36571 25.861607 189.60688 -524.75424 0 343900 -524.75452 -524.75452 3.3640436 12.314391 -3.426247 1.2039873 -524.75452 0 344000 -524.75453 -524.75453 0.43786384 -0.55015836 0.75713982 1.1066101 -524.75453 0 344100 -524.75453 -524.75453 0.36680228 0.14813303 0.38305525 0.56921856 -524.75453 0 344200 -524.75453 -524.75453 -0.00047219323 -0.0056682287 -0.011701483 0.015953132 -524.75453 0 344279 -524.75453 -524.75453 1.7632169e-05 0.00026464205 -1.523689e-05 -0.00019650865 -524.75453 0 Loop time of 0.391678 on 1 procs for 466 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.754242111 -524.754525606 -524.754525606 Force two-norm initial, final = 0.192674 1.28275e-06 Force max component initial, final = 0.150522 3.15931e-07 Final line search alpha, max atom move = 1 3.15931e-07 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33586 | 0.33586 | 0.33586 | 0.0 | 85.75 Neigh | 0.013595 | 0.013595 | 0.013595 | 0.0 | 3.47 Comm | 0.011045 | 0.011045 | 0.011045 | 0.0 | 2.82 Output | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.01 Modify | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.08 Other | | 0.0308 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344279 -524.68738 -524.68738 150.67728 -178.4962 84.89292 545.63512 -524.68738 0 344300 -524.68855 -524.68855 93.085562 138.00529 54.187712 87.063685 -524.68855 0 344400 -524.68868 -524.68868 -1.4249772 -1.3359386 -1.2474873 -1.6915058 -524.68868 0 344500 -524.68868 -524.68868 0.096516021 0.058928397 0.15222262 0.078397046 -524.68868 0 344600 -524.68868 -524.68868 0.078121092 0.033363082 0.13110529 0.069894907 -524.68868 0 344700 -524.68868 -524.68868 0.024806513 0.015641777 0.029989743 0.028788019 -524.68868 0 344777 -524.68868 -524.68868 -4.6618389e-05 0.002243751 -0.0021934229 -0.00019018323 -524.68868 0 Loop time of 0.421153 on 1 procs for 498 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.687378775 -524.688680684 -524.688680684 Force two-norm initial, final = 0.489496 3.3001e-06 Force max component initial, final = 0.43318 1.7818e-06 Final line search alpha, max atom move = 1 1.7818e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36012 | 0.36012 | 0.36012 | 0.0 | 85.51 Neigh | 0.015853 | 0.015853 | 0.015853 | 0.0 | 3.76 Comm | 0.011844 | 0.011844 | 0.011844 | 0.0 | 2.81 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.02 Modify | 0.00037432 | 0.00037432 | 0.00037432 | 0.0 | 0.09 Other | | 0.0329 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344777 -524.59525 -524.59525 252.23047 -206.86792 136.7449 826.81442 -524.59525 0 344800 -524.59761 -524.59761 -7.8874402 -6.585512 32.00259 -49.079398 -524.59761 0 344900 -524.59796 -524.59796 -1.0698845 -9.728778 4.2280638 2.2910607 -524.59796 0 345000 -524.59797 -524.59797 -0.86141554 -0.59921845 -0.15844816 -1.82658 -524.59797 0 345100 -524.59797 -524.59797 0.031977704 0.0010988367 0.028659852 0.066174424 -524.59797 0 345128 -524.59797 -524.59797 0.063049021 0.101966 0.043780412 0.043400653 -524.59797 0 Loop time of 0.31132 on 1 procs for 351 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.59524974 -524.597965108 -524.597965108 Force two-norm initial, final = 0.722988 0.000101609 Force max component initial, final = 0.656502 8.09951e-05 Final line search alpha, max atom move = 1 8.09951e-05 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2555 | 0.2555 | 0.2555 | 0.0 | 82.07 Neigh | 0.022632 | 0.022632 | 0.022632 | 0.0 | 7.27 Comm | 0.0092962 | 0.0092962 | 0.0092962 | 0.0 | 2.99 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.09 Other | | 0.02355 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 345128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345128 -524.48946 -524.48946 323.72743 -191.88483 145.43377 1017.6333 -524.48946 0 345200 -524.49341 -524.49341 -7.6006774 -2.9207727 -14.142218 -5.7390419 -524.49341 0 345300 -524.49347 -524.49347 0.098400185 -4.0018766 0.82589153 3.4711856 -524.49347 0 345400 -524.49347 -524.49347 0.14575546 0.80730147 -0.30355549 -0.066479605 -524.49347 0 345500 -524.49347 -524.49347 0.014083541 0.032232472 0.089119855 -0.079101705 -524.49347 0 345600 -524.49347 -524.49347 0.00077518036 0.0079150043 -0.0012176595 -0.0043718037 -524.49347 0 345615 -524.49347 -524.49347 -0.0013902639 -0.0041398906 0.0016369446 -0.0016678457 -524.49347 0 Loop time of 0.432074 on 1 procs for 487 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.489460435 -524.49347248 -524.49347248 Force two-norm initial, final = 0.873766 4.04185e-06 Force max component initial, final = 0.808211 3.28952e-06 Final line search alpha, max atom move = 1 3.28952e-06 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35595 | 0.35595 | 0.35595 | 0.0 | 82.38 Neigh | 0.030778 | 0.030778 | 0.030778 | 0.0 | 7.12 Comm | 0.012696 | 0.012696 | 0.012696 | 0.0 | 2.94 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.0003686 | 0.0003686 | 0.0003686 | 0.0 | 0.09 Other | | 0.03222 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 80 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 : 345615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345615 -524.43978 -524.43978 305.60905 132.09766 -41.471434 826.20094 -524.43978 0 345700 -524.44173 -524.44173 44.128288 74.561394 60.228801 -2.4053303 -524.44173 0 345800 -524.44176 -524.44176 3.8135344 4.1975857 8.6767753 -1.4337579 -524.44176 0 345900 -524.44176 -524.44176 0.13594884 0.024758123 0.10265608 0.28043231 -524.44176 0 346000 -524.44176 -524.44176 0.1043321 0.15489377 0.016236143 0.14186638 -524.44176 0 346100 -524.44176 -524.44176 -0.023271131 0.047196543 -0.19104069 0.074030752 -524.44176 0 346200 -524.44176 -524.44176 -0.0014700173 0.0061831062 -0.0081945887 -0.0023985696 -524.44176 0 346238 -524.44176 -524.44176 -0.0049647595 -0.010349416 -0.0010609264 -0.0034839359 -524.44176 0 Loop time of 0.543599 on 1 procs for 623 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 = -524.439778919 -524.44176369 -524.44176369 Force two-norm initial, final = 0.685711 9.17859e-06 Force max component initial, final = 0.656393 8.22471e-06 Final line search alpha, max atom move = 1 8.22471e-06 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4568 | 0.4568 | 0.4568 | 0.0 | 84.03 Neigh | 0.029267 | 0.029267 | 0.029267 | 0.0 | 5.38 Comm | 0.015596 | 0.015596 | 0.015596 | 0.0 | 2.87 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.01 Modify | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.08 Other | | 0.04141 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 346238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346238 -524.32901 -524.32901 415.65677 -60.013363 151.07683 1155.9069 -524.32901 0 346300 -524.33399 -524.33399 -100.86371 -53.18042 -163.96518 -85.445545 -524.33399 0 346400 -524.33414 -524.33414 0.3774794 0.54287894 0.58778448 0.0017747701 -524.33414 0 346500 -524.33414 -524.33414 0.68841697 0.22924112 -0.25575838 2.0917682 -524.33414 0 346552 -524.33414 -524.33414 0.034830047 -0.0040019272 0.066113294 0.042378775 -524.33414 0 Loop time of 0.284962 on 1 procs for 314 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.329010363 -524.33414311 -524.33414311 Force two-norm initial, final = 0.976647 8.10038e-05 Force max component initial, final = 0.9186 5.256e-05 Final line search alpha, max atom move = 1 5.256e-05 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22979 | 0.22979 | 0.22979 | 0.0 | 80.64 Neigh | 0.02534 | 0.02534 | 0.02534 | 0.0 | 8.89 Comm | 0.008616 | 0.008616 | 0.008616 | 0.0 | 3.02 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.01 Modify | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.08 Other | | 0.02095 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 346552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346552 -524.22948 -524.22948 259.018 -225.23222 6.1690081 996.1172 -524.22948 0 346600 -524.23334 -524.23334 -8.272952 -10.112723 -0.60584355 -14.100289 -524.23334 0 346700 -524.2335 -524.2335 1.0610233 -0.90328444 3.5806901 0.50566423 -524.2335 0 346800 -524.2335 -524.2335 -1.0742864 -1.8547302 -1.5388418 0.17071283 -524.2335 0 346900 -524.2335 -524.2335 -0.13857612 -0.56403827 -0.059291774 0.20760168 -524.2335 0 347000 -524.2335 -524.2335 -0.0064053463 -0.0062676724 -0.0041638008 -0.0087845657 -524.2335 0 347100 -524.2335 -524.2335 -8.7551498e-07 -1.0356324e-06 -4.9983567e-06 3.4074441e-06 -524.2335 0 347156 -524.2335 -524.2335 9.1519979e-09 1.1463549e-07 3.5116591e-07 -4.3834541e-07 -524.2335 0 Loop time of 0.515015 on 1 procs for 604 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.229483016 -524.233502697 -524.233502697 Force two-norm initial, final = 0.855767 5.95831e-10 Force max component initial, final = 0.791943 3.48466e-10 Final line search alpha, max atom move = 1 3.48466e-10 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44166 | 0.44166 | 0.44166 | 0.0 | 85.76 Neigh | 0.018429 | 0.018429 | 0.018429 | 0.0 | 3.58 Comm | 0.014367 | 0.014367 | 0.014367 | 0.0 | 2.79 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.02 Modify | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.09 Other | | 0.04003 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347156 -524.13847 -524.13847 159.01026 -275.05464 -79.450386 831.5358 -524.13847 0 347200 -524.14114 -524.14114 -3.3694476 18.91066 -9.5174896 -19.501513 -524.14114 0 347300 -524.14124 -524.14124 -5.350035 1.7554894 -4.1025683 -13.703026 -524.14124 0 347400 -524.14125 -524.14125 0.032278578 1.449866 -0.75269009 -0.60034014 -524.14125 0 347500 -524.14125 -524.14125 0.18999486 0.2492235 0.30623176 0.014529307 -524.14125 0 347598 -524.14125 -524.14125 0.00022792872 0.00067838164 0.00020569956 -0.00020029504 -524.14125 0 Loop time of 0.390716 on 1 procs for 442 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 = -524.138471133 -524.141248871 -524.141248871 Force two-norm initial, final = 0.736558 2.25054e-06 Force max component initial, final = 0.661307 5.39676e-07 Final line search alpha, max atom move = 1 5.39676e-07 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32732 | 0.32732 | 0.32732 | 0.0 | 83.77 Neigh | 0.021852 | 0.021852 | 0.021852 | 0.0 | 5.59 Comm | 0.01123 | 0.01123 | 0.01123 | 0.0 | 2.87 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.08 Other | | 0.02994 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 55 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347598 -524.05968 -524.05968 173.57139 -109.46825 -100.91865 731.10106 -524.05968 0 347600 -524.0598 -524.0598 87.740755 172.06683 169.83918 -78.683754 -524.0598 0 347700 -524.0619 -524.0619 -11.384779 -8.1805442 -2.1990009 -23.774793 -524.0619 0 347800 -524.06191 -524.06191 0.29838264 0.45644938 0.41636064 0.022337907 -524.06191 0 347900 -524.06191 -524.06191 -0.015433701 -0.021902469 0.082610947 -0.10700958 -524.06191 0 348000 -524.06191 -524.06191 -0.00033222902 -0.00068837221 -7.6927301e-05 -0.00023138754 -524.06191 0 348068 -524.06191 -524.06191 -5.7505962e-07 9.8072736e-06 5.0715702e-06 -1.6604023e-05 -524.06191 0 Loop time of 0.430761 on 1 procs for 470 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 = -524.059684083 -524.061913077 -524.061913077 Force two-norm initial, final = 0.628019 1.71132e-08 Force max component initial, final = 0.581559 1.32069e-08 Final line search alpha, max atom move = 1 1.32069e-08 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34714 | 0.34714 | 0.34714 | 0.0 | 80.59 Neigh | 0.038417 | 0.038417 | 0.038417 | 0.0 | 8.92 Comm | 0.013041 | 0.013041 | 0.013041 | 0.0 | 3.03 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.08 Other | | 0.03175 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 98 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 348068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348068 -523.99896 -523.99896 229.53143 115.47947 -87.123896 660.23871 -523.99896 0 348100 -524.0006 -524.0006 -35.840418 -28.06856 -50.558694 -28.894001 -524.0006 0 348200 -524.00076 -524.00076 -1.6894318 -2.673583 0.43586615 -2.8305787 -524.00076 0 348300 -524.00076 -524.00076 -0.37647571 -1.1441724 -1.0947126 1.1094579 -524.00076 0 348400 -524.00076 -524.00076 -0.78539667 -0.81165702 -0.69220248 -0.8523305 -524.00076 0 348466 -524.00076 -524.00076 -0.10217272 -0.050608146 -0.15753118 -0.09837882 -524.00076 0 Loop time of 0.361356 on 1 procs for 398 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 = -523.998962801 -524.000762237 -524.000762237 Force two-norm initial, final = 0.566709 0.000158133 Force max component initial, final = 0.52531 0.000125379 Final line search alpha, max atom move = 1 0.000125379 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29471 | 0.29471 | 0.29471 | 0.0 | 81.56 Neigh | 0.029113 | 0.029113 | 0.029113 | 0.0 | 8.06 Comm | 0.010629 | 0.010629 | 0.010629 | 0.0 | 2.94 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.08 Other | | 0.02655 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 75 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 : 348466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348466 -523.95956 -523.95956 223.61639 201.38249 -66.747351 536.21402 -523.95956 0 348500 -523.96061 -523.96061 -11.354258 -9.6272109 -15.882242 -8.553321 -523.96061 0 348600 -523.9607 -523.9607 0.13796138 -0.34390678 -0.32515442 1.0829453 -523.9607 0 348700 -523.9607 -523.9607 -1.2326299 -1.1853305 -1.6609155 -0.85164369 -523.9607 0 348800 -523.9607 -523.9607 -0.20484575 -0.022583652 -0.40354232 -0.18841129 -523.9607 0 348900 -523.9607 -523.9607 -0.0010583124 0.015498826 -0.018162383 -0.00051138004 -523.9607 0 348974 -523.9607 -523.9607 -6.1834363e-05 5.903886e-05 -0.000183237 -6.1304946e-05 -523.9607 0 Loop time of 0.44614 on 1 procs for 508 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 = -523.959558119 -523.960703766 -523.960703766 Force two-norm initial, final = 0.478904 1.65079e-07 Force max component initial, final = 0.426741 1.45872e-07 Final line search alpha, max atom move = 1 1.45872e-07 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37519 | 0.37519 | 0.37519 | 0.0 | 84.10 Neigh | 0.024031 | 0.024031 | 0.024031 | 0.0 | 5.39 Comm | 0.012681 | 0.012681 | 0.012681 | 0.0 | 2.84 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.01 Modify | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.09 Other | | 0.03378 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 348974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348974 -523.93831 -523.93831 87.206237 -13.610319 -48.764206 323.99324 -523.93831 0 349000 -523.93863 -523.93863 -54.063016 -27.384079 -81.460964 -53.344004 -523.93863 0 349100 -523.93868 -523.93868 -0.28385768 -1.1118363 -0.0011052239 0.26136848 -523.93868 0 349200 -523.93868 -523.93868 0.075768309 -0.24517974 -0.11910167 0.59158633 -523.93868 0 349300 -523.93868 -523.93868 -0.0093151536 -0.15954627 0.0095567931 0.12204401 -523.93868 0 349310 -523.93868 -523.93868 -0.04732271 -0.073466809 -0.046183391 -0.02231793 -523.93868 0 Loop time of 0.292852 on 1 procs for 336 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 = -523.938307155 -523.938676492 -523.938676492 Force two-norm initial, final = 0.270905 8.62944e-05 Force max component initial, final = 0.257908 5.84884e-05 Final line search alpha, max atom move = 1 5.84884e-05 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24739 | 0.24739 | 0.24739 | 0.0 | 84.47 Neigh | 0.014709 | 0.014709 | 0.014709 | 0.0 | 5.02 Comm | 0.0082433 | 0.0082433 | 0.0082433 | 0.0 | 2.81 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.02 Modify | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.09 Other | | 0.02221 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 349310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349310 -523.93097 -523.93097 47.853454 -10.924661 -27.128548 181.61357 -523.93097 0 349400 -523.93105 -523.93105 -12.710712 -11.552958 -22.394982 -4.1841959 -523.93105 0 349500 -523.93105 -523.93105 0.093955397 0.48223599 -0.083345815 -0.11702399 -523.93105 0 349600 -523.93105 -523.93105 -0.0082943624 0.087979407 -0.11652511 0.0036626147 -523.93105 0 349700 -523.93105 -523.93105 -0.00011994928 -0.00012745974 -0.00012326657 -0.00010912152 -523.93105 0 349789 -523.93105 -523.93105 1.190274e-07 -2.3456604e-06 5.739247e-06 -3.0365044e-06 -523.93105 0 Loop time of 0.413693 on 1 procs for 479 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 = -523.930971784 -523.931053744 -523.931053744 Force two-norm initial, final = 0.14887 5.78696e-09 Force max component initial, final = 0.144586 4.56949e-09 Final line search alpha, max atom move = 1 4.56949e-09 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35977 | 0.35977 | 0.35977 | 0.0 | 86.97 Neigh | 0.010105 | 0.010105 | 0.010105 | 0.0 | 2.44 Comm | 0.011149 | 0.011149 | 0.011149 | 0.0 | 2.69 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.09 Other | | 0.03222 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 349789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349789 -523.93769 -523.93769 46.607203 76.160922 -3.0019975 66.662685 -523.93769 0 349800 -523.9377 -523.9377 -2.7230276 0.80632912 -5.8257791 -3.1496328 -523.9377 0 349900 -523.9377 -523.9377 -0.031816807 -0.36543 0.28086198 -0.010882402 -523.9377 0 350000 -523.9377 -523.9377 -0.046564184 0.3412224 -0.16754696 -0.31336799 -523.9377 0 350100 -523.9377 -523.9377 -0.023587769 -0.19015428 0.021761448 0.097629526 -523.9377 0 350200 -523.9377 -523.9377 0.00026695915 -0.0007364415 0.0015789562 -4.1637234e-05 -523.9377 0 350300 -523.9377 -523.9377 7.3594089e-06 -1.5555182e-06 -2.2131568e-05 4.5765313e-05 -523.9377 0 350301 -523.9377 -523.9377 -0.00011458732 -0.00010039236 -0.00017133861 -7.2031002e-05 -523.9377 0 Loop time of 0.426379 on 1 procs for 512 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.937692686 -523.937704614 -523.937704614 Force two-norm initial, final = 0.0824739 1.7546e-07 Force max component initial, final = 0.0606369 1.3642e-07 Final line search alpha, max atom move = 1 1.3642e-07 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37955 | 0.37955 | 0.37955 | 0.0 | 89.02 Neigh | 0.001554 | 0.001554 | 0.001554 | 0.0 | 0.36 Comm | 0.011 | 0.011 | 0.011 | 0.0 | 2.58 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00039744 | 0.00039744 | 0.00039744 | 0.0 | 0.09 Other | | 0.03381 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 350301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350301 -523.95891 -523.95891 2.1683721 63.412089 21.20533 -78.112302 -523.95891 0 350400 -523.95906 -523.95906 0.043030581 -0.098916089 -0.071483734 0.29949157 -523.95906 0 350500 -523.95906 -523.95906 0.1508169 0.009602608 0.098887213 0.34396087 -523.95906 0 350506 -523.95906 -523.95906 0.0014946254 -0.0067083332 0.024160406 -0.012968197 -523.95906 0 Loop time of 0.179029 on 1 procs for 205 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 = -523.95890873 -523.959062714 -523.959062714 Force two-norm initial, final = 0.102064 3.12515e-05 Force max component initial, final = 0.0621923 1.92354e-05 Final line search alpha, max atom move = 1 1.92354e-05 Iterations, force evaluations = 205 410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15259 | 0.15259 | 0.15259 | 0.0 | 85.23 Neigh | 0.0077562 | 0.0077562 | 0.0077562 | 0.0 | 4.33 Comm | 0.0049365 | 0.0049365 | 0.0049365 | 0.0 | 2.76 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.01 Modify | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.08 Other | | 0.01358 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 350506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350506 -523.99836 -523.99836 -129.32702 -138.43492 43.101457 -292.64759 -523.99836 0 350600 -523.99915 -523.99915 2.1658251 2.1673546 2.7122646 1.6178563 -523.99915 0 350700 -523.99915 -523.99915 0.76027365 -1.5720811 2.3813487 1.4715533 -523.99915 0 350800 -523.99915 -523.99915 0.36305837 -0.0061148226 0.79077596 0.30451397 -523.99915 0 350900 -523.99915 -523.99915 0.21662249 0.27605532 0.18594475 0.18786741 -523.99915 0 350934 -523.99915 -523.99915 -0.00013951665 -0.0015661102 0.0024731665 -0.0013256063 -523.99915 0 Loop time of 0.386084 on 1 procs for 428 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 = -523.998359457 -523.999150492 -523.999150492 Force two-norm initial, final = 0.286498 7.18589e-06 Force max component initial, final = 0.232992 1.96855e-06 Final line search alpha, max atom move = 1 1.96855e-06 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32142 | 0.32142 | 0.32142 | 0.0 | 83.25 Neigh | 0.02388 | 0.02388 | 0.02388 | 0.0 | 6.19 Comm | 0.011134 | 0.011134 | 0.011134 | 0.0 | 2.88 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.01 Modify | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.09 Other | | 0.02926 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 350934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350934 -524.05929 -524.05929 -142.57276 -58.649642 65.235856 -434.3045 -524.05929 0 351000 -524.06067 -524.06067 -99.561109 -156.80072 -137.73648 -4.1461227 -524.06067 0 351100 -524.06074 -524.06074 2.9526254 4.7031232 3.1740322 0.98072088 -524.06074 0 351200 -524.06074 -524.06074 0.5471596 0.98497716 0.15339589 0.50310575 -524.06074 0 351300 -524.06074 -524.06074 0.0064381241 -0.05260655 0.14009037 -0.068169446 -524.06074 0 351400 -524.06074 -524.06074 3.6673837e-06 -5.1151182e-05 0.00013468767 -7.2534342e-05 -524.06074 0 351439 -524.06074 -524.06074 -3.230934e-06 -4.069231e-06 2.5071619e-06 -8.1307331e-06 -524.06074 0 Loop time of 0.461837 on 1 procs for 505 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 = -524.059294846 -524.060741644 -524.060741644 Force two-norm initial, final = 0.38688 8.64306e-09 Force max component initial, final = 0.345705 6.47207e-09 Final line search alpha, max atom move = 1 6.47207e-09 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37541 | 0.37541 | 0.37541 | 0.0 | 81.29 Neigh | 0.038075 | 0.038075 | 0.038075 | 0.0 | 8.24 Comm | 0.013787 | 0.013787 | 0.013787 | 0.0 | 2.99 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.09 Other | | 0.03409 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 351439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351439 -524.13896 -524.13896 -103.02606 149.88594 75.623517 -534.58764 -524.13896 0 351500 -524.14078 -524.14078 91.815582 130.12882 52.244064 93.07386 -524.14078 0 351600 -524.1409 -524.1409 4.3656816 0.81410589 7.6191757 4.6637633 -524.1409 0 351700 -524.1409 -524.1409 -0.62966956 -0.92930207 -0.55970175 -0.40000487 -524.1409 0 351800 -524.1409 -524.1409 1.5129442 1.9468329 1.6979817 0.89401798 -524.1409 0 351900 -524.1409 -524.1409 0.1582301 0.072508759 0.055427517 0.34675403 -524.1409 0 352000 -524.1409 -524.1409 0.051870663 0.045967182 0.070463092 0.039181715 -524.1409 0 352043 -524.1409 -524.1409 -0.0069015667 -0.010520754 -0.0085505717 -0.0016333744 -524.1409 0 Loop time of 0.554435 on 1 procs for 604 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 = -524.13896124 -524.140903446 -524.140903446 Force two-norm initial, final = 0.482495 2.16678e-05 Force max component initial, final = 0.425427 8.37011e-06 Final line search alpha, max atom move = 1 8.37011e-06 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44972 | 0.44972 | 0.44972 | 0.0 | 81.11 Neigh | 0.047539 | 0.047539 | 0.047539 | 0.0 | 8.57 Comm | 0.016453 | 0.016453 | 0.016453 | 0.0 | 2.97 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Modify | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.08 Other | | 0.04023 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 122 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 : 352043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352043 -524.23181 -524.23181 -100.26645 294.65481 54.39617 -649.85034 -524.23181 0 352100 -524.2341 -524.2341 -53.77721 12.919886 -115.14684 -59.104677 -524.2341 0 352200 -524.23429 -524.23429 -12.266734 -9.8406972 -22.34219 -4.6173142 -524.23429 0 352300 -524.2343 -524.2343 1.0043153 -2.7309657 3.3587369 2.3851747 -524.2343 0 352400 -524.2343 -524.2343 -9.9994433 -11.18726 -5.6789876 -13.132082 -524.2343 0 352500 -524.2343 -524.2343 0.18245952 0.1038055 0.36539724 0.078175829 -524.2343 0 352600 -524.2343 -524.2343 -0.023356909 -0.044233532 -0.020576684 -0.0052605114 -524.2343 0 352700 -524.2343 -524.2343 0.00040201008 0.00060975445 0.00069633081 -0.00010005502 -524.2343 0 352702 -524.2343 -524.2343 -0.00067993433 -0.00070627237 -0.0016218436 0.000288313 -524.2343 0 Loop time of 0.585489 on 1 procs for 659 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 = -524.231810079 -524.234299061 -524.234299061 Force two-norm initial, final = 0.606329 1.63145e-06 Force max component initial, final = 0.517034 1.29009e-06 Final line search alpha, max atom move = 1 1.29009e-06 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48952 | 0.48952 | 0.48952 | 0.0 | 83.61 Neigh | 0.034966 | 0.034966 | 0.034966 | 0.0 | 5.97 Comm | 0.016598 | 0.016598 | 0.016598 | 0.0 | 2.83 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.01 Modify | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.09 Other | | 0.04382 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 90 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 : 352702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352702 -524.33243 -524.33243 -223.82145 201.72644 -42.660425 -830.53036 -524.33243 0 352800 -524.33587 -524.33587 13.994243 -5.9535152 15.16053 32.775713 -524.33587 0 352900 -524.33588 -524.33588 2.4062138 3.8307049 1.0443765 2.34356 -524.33588 0 353000 -524.33588 -524.33588 -0.3387441 -0.404639 -3.1602677 2.5486744 -524.33588 0 353100 -524.33588 -524.33588 -0.031101821 0.12072891 -0.84058916 0.62655479 -524.33588 0 353200 -524.33588 -524.33588 -0.80190931 -2.3759581 -0.73002545 0.70025564 -524.33588 0 353300 -524.33588 -524.33588 0.48987931 0.56310365 0.50477825 0.40175604 -524.33588 0 353400 -524.33588 -524.33588 -0.11634212 -0.10384684 0.48524377 -0.73042328 -524.33588 0 353500 -524.33588 -524.33588 0.0011733062 0.00027347366 0.00094689408 0.0022995508 -524.33588 0 353521 -524.33588 -524.33588 -0.0011680354 -0.00096206502 -0.00096248455 -0.0015795567 -524.33588 0 Loop time of 0.70318 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 = -524.332429605 -524.335882211 -524.335882211 Force two-norm initial, final = 0.723336 2.30293e-06 Force max component initial, final = 0.660639 1.25656e-06 Final line search alpha, max atom move = 1 1.25656e-06 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6079 | 0.6079 | 0.6079 | 0.0 | 86.45 Neigh | 0.020697 | 0.020697 | 0.020697 | 0.0 | 2.94 Comm | 0.019197 | 0.019197 | 0.019197 | 0.0 | 2.73 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.02 Modify | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 0.08 Other | | 0.05469 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 353521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353521 -524.43854 -524.43854 -383.61385 11.438799 -153.16117 -1009.1192 -524.43854 0 353600 -524.44291 -524.44291 -101.2423 -52.805315 -71.602665 -179.31893 -524.44291 0 353700 -524.44305 -524.44305 2.1721464 0.003298489 3.2633244 3.2498164 -524.44305 0 353800 -524.44305 -524.44305 1.9939104 0.49653814 4.0760463 1.4091467 -524.44305 0 353900 -524.44305 -524.44305 0.11627506 0.10626274 0.11170648 0.13085596 -524.44305 0 354000 -524.44305 -524.44305 0.022781919 -0.027101145 0.055165144 0.040281758 -524.44305 0 354010 -524.44305 -524.44305 0.005785728 0.014212674 0.0044601374 -0.0013156272 -524.44305 0 Loop time of 0.447033 on 1 procs for 489 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 = -524.43854137 -524.443054131 -524.443054131 Force two-norm initial, final = 0.857664 1.22967e-05 Force max component initial, final = 0.802462 1.12966e-05 Final line search alpha, max atom move = 1 1.12966e-05 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36477 | 0.36477 | 0.36477 | 0.0 | 81.60 Neigh | 0.035905 | 0.035905 | 0.035905 | 0.0 | 8.03 Comm | 0.013211 | 0.013211 | 0.013211 | 0.0 | 2.96 Output | 6.3419e-05 | 6.3419e-05 | 6.3419e-05 | 0.0 | 0.01 Modify | 0.00033569 | 0.00033569 | 0.00033569 | 0.0 | 0.08 Other | | 0.03275 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 94 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 354010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354010 -524.5459 -524.5459 -454.57947 -7.3054471 -140.81939 -1215.6136 -524.5459 0 354100 -524.55116 -524.55116 2.1468733 -36.4502 -67.544282 110.4351 -524.55116 0 354200 -524.55128 -524.55128 0.23546172 5.7203777 6.6704086 -11.684401 -524.55128 0 354300 -524.55129 -524.55129 -0.23143374 0.47764399 -0.50891276 -0.66303244 -524.55129 0 354400 -524.55129 -524.55129 0.49509194 -0.12034875 1.640827 -0.035202411 -524.55129 0 354500 -524.55129 -524.55129 0.18257338 0.35380073 -0.12419169 0.3181111 -524.55129 0 354600 -524.55129 -524.55129 0.013825227 -0.00063889079 0.033650034 0.0084645371 -524.55129 0 354665 -524.55129 -524.55129 -0.0049903089 -0.01347633 0.0014598786 -0.0029544757 -524.55129 0 Loop time of 0.609621 on 1 procs for 655 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.545899359 -524.551287077 -524.551287077 Force two-norm initial, final = 1.01339 1.11434e-05 Force max component initial, final = 0.966275 1.07063e-05 Final line search alpha, max atom move = 1 1.07063e-05 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49215 | 0.49215 | 0.49215 | 0.0 | 80.73 Neigh | 0.054442 | 0.054442 | 0.054442 | 0.0 | 8.93 Comm | 0.018211 | 0.018211 | 0.018211 | 0.0 | 2.99 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.01 Modify | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.08 Other | | 0.04427 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 141 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 : 354665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354665 -524.64897 -524.64897 -473.25769 8.2063287 -90.900702 -1337.0787 -524.64897 0 354700 -524.65375 -524.65375 -58.242386 101.17701 -93.241474 -182.66269 -524.65375 0 354800 -524.65449 -524.65449 -11.752478 -21.462074 -36.066324 22.270963 -524.65449 0 354900 -524.65452 -524.65452 0.76234189 0.13377557 0.023468178 2.1297819 -524.65452 0 355000 -524.65452 -524.65452 -2.5245405 -0.47213837 -4.4669297 -2.6345533 -524.65452 0 355100 -524.65452 -524.65452 0.31818365 0.091550729 0.5498628 0.31313743 -524.65452 0 355197 -524.65452 -524.65452 -0.0013560324 0.00017334292 -0.00036828148 -0.0038731586 -524.65452 0 Loop time of 0.488326 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 = -524.648973374 -524.654521191 -524.654521191 Force two-norm initial, final = 1.09838 3.12276e-06 Force max component initial, final = 1.06237 3.07781e-06 Final line search alpha, max atom move = 1 3.07781e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39612 | 0.39612 | 0.39612 | 0.0 | 81.12 Neigh | 0.041356 | 0.041356 | 0.041356 | 0.0 | 8.47 Comm | 0.014524 | 0.014524 | 0.014524 | 0.0 | 2.97 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.08 Other | | 0.03588 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 108 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 : 355197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355197 -524.73818 -524.73818 -380.56454 26.267342 -32.137612 -1135.8234 -524.73818 0 355200 -524.73865 -524.73865 350.78701 -234.18742 2.261496 1284.287 -524.73865 0 355300 -524.74172 -524.74172 -12.362758 -72.021382 23.428531 11.504577 -524.74172 0 355400 -524.74174 -524.74174 -3.896369 -6.2230751 2.496003 -7.9620347 -524.74174 0 355500 -524.74175 -524.74175 -0.10242129 0.36383955 -1.560078 0.88897456 -524.74175 0 355600 -524.74175 -524.74175 0.00033438124 -0.001548822 -0.0060110502 0.0085630159 -524.74175 0 355606 -524.74175 -524.74175 0.00061533197 0.0021530097 -0.00053012766 0.00022311389 -524.74175 0 Loop time of 0.367669 on 1 procs for 409 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 = -524.738179041 -524.741745514 -524.741745514 Force two-norm initial, final = 0.929007 2.49618e-06 Force max component initial, final = 0.902057 1.70912e-06 Final line search alpha, max atom move = 1 1.70912e-06 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30348 | 0.30348 | 0.30348 | 0.0 | 82.54 Neigh | 0.025506 | 0.025506 | 0.025506 | 0.0 | 6.94 Comm | 0.010759 | 0.010759 | 0.010759 | 0.0 | 2.93 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.08 Other | | 0.02757 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 355606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355606 -524.79952 -524.79952 -248.49462 -5.4884389 31.364462 -771.35988 -524.79952 0 355700 -524.801 -524.801 4.7139593 -6.5280758 2.6998789 17.970075 -524.801 0 355800 -524.80101 -524.80101 -5.3174922 -12.212402 6.4954784 -10.235553 -524.80101 0 355900 -524.80102 -524.80102 -2.7988848 -0.79922512 -6.0067748 -1.5906545 -524.80102 0 356000 -524.80102 -524.80102 0.26124408 0.19652187 0.31892516 0.2682852 -524.80102 0 356100 -524.80102 -524.80102 -0.066891588 -0.037875976 -0.10126393 -0.061534862 -524.80102 0 356200 -524.80102 -524.80102 -6.8970696e-05 1.4532852e-05 -0.00013985046 -8.1594486e-05 -524.80102 0 356227 -524.80102 -524.80102 3.4404814e-06 1.7281191e-06 -6.4394133e-06 1.5032738e-05 -524.80102 0 Loop time of 0.555957 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 = -524.799522138 -524.801021973 -524.801021973 Force two-norm initial, final = 0.629934 2.09756e-08 Force max component initial, final = 0.612405 1.19362e-08 Final line search alpha, max atom move = 1 1.19362e-08 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46176 | 0.46176 | 0.46176 | 0.0 | 83.06 Neigh | 0.035645 | 0.035645 | 0.035645 | 0.0 | 6.41 Comm | 0.016148 | 0.016148 | 0.016148 | 0.0 | 2.90 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.08 Other | | 0.04191 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 92 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 356227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356227 -524.82415 -524.82415 -120.86009 -86.993646 93.844607 -369.43123 -524.82415 0 356300 -524.82443 -524.82443 -1.8591505 0.34245188 -0.58726408 -5.3326393 -524.82443 0 356400 -524.82444 -524.82444 -0.3842452 1.4951857 -1.2056468 -1.4422745 -524.82444 0 356500 -524.82444 -524.82444 0.007447397 0.0200049 -0.010530719 0.01286801 -524.82444 0 356600 -524.82444 -524.82444 3.5726802e-05 -0.0044412101 0.00095234119 0.0035960493 -524.82444 0 356692 -524.82444 -524.82444 -2.932122e-06 -5.3122728e-06 -2.6083448e-07 -3.2232587e-06 -524.82444 0 Loop time of 0.401668 on 1 procs for 465 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 = -524.824152038 -524.824437228 -524.824437228 Force two-norm initial, final = 0.315999 4.94912e-09 Force max component initial, final = 0.293245 4.21641e-09 Final line search alpha, max atom move = 1 4.21641e-09 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34482 | 0.34482 | 0.34482 | 0.0 | 85.85 Neigh | 0.014704 | 0.014704 | 0.014704 | 0.0 | 3.66 Comm | 0.011065 | 0.011065 | 0.011065 | 0.0 | 2.75 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.09 Other | | 0.03069 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 356692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356692 -524.8095 -524.8095 -9.0215244 -192.77086 146.47562 19.230672 -524.8095 0 356700 -524.80954 -524.80954 7.3911524 11.44897 17.640063 -6.9155748 -524.80954 0 356800 -524.80954 -524.80954 -1.056614 -0.88767354 -1.1800092 -1.1021592 -524.80954 0 356900 -524.80954 -524.80954 0.096261436 -0.029938361 0.054122723 0.26459995 -524.80954 0 357000 -524.80954 -524.80954 0.0060627678 0.055422235 0.06447811 -0.10171204 -524.80954 0 357050 -524.80954 -524.80954 0.015274467 0.0085023503 0.022814988 0.014506063 -524.80954 0 Loop time of 0.302303 on 1 procs for 358 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 = -524.809502463 -524.809541707 -524.809541707 Force two-norm initial, final = 0.195224 2.67723e-05 Force max component initial, final = 0.153003 1.8107e-05 Final line search alpha, max atom move = 1 1.8107e-05 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26496 | 0.26496 | 0.26496 | 0.0 | 87.65 Neigh | 0.0053642 | 0.0053642 | 0.0053642 | 0.0 | 1.77 Comm | 0.0080435 | 0.0080435 | 0.0080435 | 0.0 | 2.66 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.02 Modify | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.09 Other | | 0.02362 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 357050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357050 -524.75932 -524.75932 43.507295 -340.7592 128.57719 342.7039 -524.75932 0 357100 -524.75981 -524.75981 33.725072 44.149815 26.0984 30.927002 -524.75981 0 357200 -524.75983 -524.75983 -6.2633105 -10.788586 -6.6878821 -1.3134637 -524.75983 0 357300 -524.75983 -524.75983 1.1112011 0.83876488 1.0912897 1.4035486 -524.75983 0 357400 -524.75983 -524.75983 -0.35870036 -0.91613597 -0.19054098 0.03057586 -524.75983 0 357500 -524.75983 -524.75983 0.00075320671 -0.0010989657 -0.001898588 0.0052571739 -524.75983 0 357600 -524.75983 -524.75983 -0.0020083948 -0.001847106 -0.0046830967 0.00050501824 -524.75983 0 357700 -524.75983 -524.75983 -1.7661026e-06 -9.2252184e-07 1.0510472e-05 -1.4886258e-05 -524.75983 0 357751 -524.75983 -524.75983 3.1599008e-06 1.9632843e-06 3.9438588e-06 3.5725594e-06 -524.75983 0 Loop time of 0.596999 on 1 procs for 701 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.759318075 -524.759827049 -524.759827049 Force two-norm initial, final = 0.410116 5.33131e-09 Force max component initial, final = 0.272006 3.13017e-09 Final line search alpha, max atom move = 1 3.13017e-09 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52113 | 0.52113 | 0.52113 | 0.0 | 87.29 Neigh | 0.013079 | 0.013079 | 0.013079 | 0.0 | 2.19 Comm | 0.015952 | 0.015952 | 0.015952 | 0.0 | 2.67 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.08 Other | | 0.04624 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 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 : 357751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357751 -524.6827 -524.6827 85.776647 -435.95989 89.778633 603.51119 -524.6827 0 357800 -524.68396 -524.68396 1.0421427 13.803564 -21.835096 11.157959 -524.68396 0 357900 -524.68403 -524.68403 -1.0831925 -2.9487505 0.51878397 -0.81961112 -524.68403 0 358000 -524.68403 -524.68403 -1.0581216 -0.71748107 -1.5933864 -0.86349728 -524.68403 0 358100 -524.68403 -524.68403 -0.73832285 -1.0021796 -0.72423596 -0.48855295 -524.68403 0 358200 -524.68403 -524.68403 -0.0014845085 0.013557587 0.026088641 -0.044099754 -524.68403 0 358288 -524.68403 -524.68403 0.0035601824 0.0022374215 0.0046939119 0.0037492137 -524.68403 0 Loop time of 0.457309 on 1 procs for 537 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.682699342 -524.684029614 -524.684029614 Force two-norm initial, final = 0.616865 5.09495e-06 Force max component initial, final = 0.479035 3.7259e-06 Final line search alpha, max atom move = 1 3.7259e-06 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39508 | 0.39508 | 0.39508 | 0.0 | 86.39 Neigh | 0.013856 | 0.013856 | 0.013856 | 0.0 | 3.03 Comm | 0.012458 | 0.012458 | 0.012458 | 0.0 | 2.72 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.01 Modify | 0.0003643 | 0.0003643 | 0.0003643 | 0.0 | 0.08 Other | | 0.03549 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 358288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358288 -524.5907 -524.5907 178.49765 -388.58183 102.19914 821.87563 -524.5907 0 358300 -524.59255 -524.59255 -172.91339 -553.0252 72.107639 -37.822597 -524.59255 0 358400 -524.59304 -524.59304 0.65709154 -0.043919468 -0.79738452 2.8125786 -524.59304 0 358500 -524.59304 -524.59304 -0.11629381 -0.09488756 -0.12635879 -0.12763508 -524.59304 0 358581 -524.59304 -524.59304 0.03125792 -0.011533645 0.065700884 0.03960652 -524.59304 0 Loop time of 0.274335 on 1 procs for 293 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 = -524.590698945 -524.593044998 -524.593044998 Force two-norm initial, final = 0.756342 7.84809e-05 Force max component initial, final = 0.652427 5.2162e-05 Final line search alpha, max atom move = 1 5.2162e-05 Iterations, force evaluations = 293 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21694 | 0.21694 | 0.21694 | 0.0 | 79.08 Neigh | 0.028849 | 0.028849 | 0.028849 | 0.0 | 10.52 Comm | 0.0084898 | 0.0084898 | 0.0084898 | 0.0 | 3.09 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.02 Modify | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.08 Other | | 0.01979 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 75 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 : 358581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358581 -524.49507 -524.49507 299.86546 -231.0128 141.60475 989.00444 -524.49507 0 358600 -524.49785 -524.49785 -5.912799 7.212948 -7.4386431 -17.512702 -524.49785 0 358700 -524.4984 -524.4984 -5.8430336 -7.9580742 -7.444514 -2.1265127 -524.4984 0 358800 -524.4984 -524.4984 -2.9125041 -2.1877097 -2.5836744 -3.9661282 -524.4984 0 358900 -524.4984 -524.4984 -0.10734599 -0.3439007 -0.16501303 0.18687577 -524.4984 0 359000 -524.4984 -524.4984 -0.47072795 -0.46098771 -0.42333376 -0.52786237 -524.4984 0 359100 -524.4984 -524.4984 -0.37099129 -0.30613853 -0.26685124 -0.53998408 -524.4984 0 359200 -524.4984 -524.4984 -0.1857822 -0.094636876 -0.20324097 -0.25946875 -524.4984 0 359300 -524.4984 -524.4984 0.0015615145 0.017836592 -0.0078316928 -0.0053203559 -524.4984 0 359374 -524.4984 -524.4984 -0.0005723529 -0.000432727 -0.001042384 -0.00024194767 -524.4984 0 Loop time of 0.684619 on 1 procs for 793 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.49507025 -524.498403407 -524.498403407 Force two-norm initial, final = 0.850508 9.6702e-07 Force max component initial, final = 0.785246 8.27841e-07 Final line search alpha, max atom move = 1 8.27841e-07 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58498 | 0.58498 | 0.58498 | 0.0 | 85.45 Neigh | 0.027678 | 0.027678 | 0.027678 | 0.0 | 4.04 Comm | 0.019031 | 0.019031 | 0.019031 | 0.0 | 2.78 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.01 Modify | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.08 Other | | 0.05227 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359374 -524.40659 -524.40659 380.61743 -91.415136 161.66998 1071.5974 -524.40659 0 359400 -524.41 -524.41 -18.422527 -0.66389352 143.7751 -198.37878 -524.41 0 359500 -524.4104 -524.4104 -3.5005198 -4.8240921 -5.2899828 -0.38748433 -524.4104 0 359600 -524.4104 -524.4104 -4.2761296 -3.3421616 -4.498824 -4.9874031 -524.4104 0 359700 -524.4104 -524.4104 -1.9205438 -2.8196733 -1.3716359 -1.570322 -524.4104 0 359800 -524.4104 -524.4104 -0.46699283 -0.70466635 -1.2866612 0.59034905 -524.4104 0 359900 -524.4104 -524.4104 -0.62175504 -1.7350836 0.13542597 -0.26560745 -524.4104 0 360000 -524.4104 -524.4104 -0.051540681 0.012618786 -0.1177822 -0.049458633 -524.4104 0 360100 -524.4104 -524.4104 -0.00086704773 0.0034270385 0.0035734391 -0.0096016207 -524.4104 0 360145 -524.4104 -524.4104 0.0049010362 0.055252188 0.002595562 -0.043144641 -524.4104 0 Loop time of 0.6599 on 1 procs for 771 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.406588518 -524.410404223 -524.410404223 Force two-norm initial, final = 0.900648 5.58403e-05 Force max component initial, final = 0.851073 4.39012e-05 Final line search alpha, max atom move = 1 4.39012e-05 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56894 | 0.56894 | 0.56894 | 0.0 | 86.22 Neigh | 0.020283 | 0.020283 | 0.020283 | 0.0 | 3.07 Comm | 0.018053 | 0.018053 | 0.018053 | 0.0 | 2.74 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.09 Other | | 0.05195 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 360145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360145 -524.33065 -524.33065 332.21617 -137.7185 117.60494 1016.7621 -524.33065 0 360200 -524.33378 -524.33378 -28.541713 -28.989777 -43.760316 -12.875044 -524.33378 0 360300 -524.33394 -524.33394 7.1370199 10.57785 3.9909969 6.8422128 -524.33394 0 360400 -524.33394 -524.33394 -0.32782578 1.0915258 -0.9436975 -1.1313056 -524.33394 0 360500 -524.33394 -524.33394 0.01256847 0.015113293 0.01086593 0.011726188 -524.33394 0 360600 -524.33394 -524.33394 0.001877405 0.0025219762 0.0025126165 0.00059762225 -524.33394 0 360688 -524.33394 -524.33394 3.548374e-05 1.5891641e-05 -4.9662146e-05 0.00014022173 -524.33394 0 Loop time of 0.486929 on 1 procs for 543 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 = -524.330651625 -524.333937292 -524.333937292 Force two-norm initial, final = 0.852067 3.89558e-07 Force max component initial, final = 0.80782 1.11396e-07 Final line search alpha, max atom move = 1 1.11396e-07 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40136 | 0.40136 | 0.40136 | 0.0 | 82.43 Neigh | 0.034268 | 0.034268 | 0.034268 | 0.0 | 7.04 Comm | 0.014333 | 0.014333 | 0.014333 | 0.0 | 2.94 Output | 5.9605e-05 | 5.9605e-05 | 5.9605e-05 | 0.0 | 0.01 Modify | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.08 Other | | 0.03652 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 360688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360688 -524.2686 -524.2686 359.08586 16.981196 108.4927 951.78369 -524.2686 0 360700 -524.27076 -524.27076 41.227328 260.83826 -52.776724 -84.379547 -524.27076 0 360800 -524.27133 -524.27133 9.5074639 13.772933 7.9105446 6.8389142 -524.27133 0 360900 -524.27135 -524.27135 2.1534979 1.2464972 0.47778776 4.7362088 -524.27135 0 361000 -524.27136 -524.27136 -0.13961875 -0.15672633 -0.11650247 -0.14562744 -524.27136 0 361074 -524.27136 -524.27136 -0.00048311066 0.0025246365 -0.00026046725 -0.0037135012 -524.27136 0 Loop time of 0.361913 on 1 procs for 386 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 = -524.268596323 -524.27135518 -524.27135518 Force two-norm initial, final = 0.78866 5.80973e-06 Force max component initial, final = 0.756432 2.95124e-06 Final line search alpha, max atom move = 1 2.95124e-06 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28654 | 0.28654 | 0.28654 | 0.0 | 79.17 Neigh | 0.037489 | 0.037489 | 0.037489 | 0.0 | 10.36 Comm | 0.011226 | 0.011226 | 0.011226 | 0.0 | 3.10 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.08 Other | | 0.0263 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 96 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 361074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361074 -524.22499 -524.22499 353.38729 205.56302 71.136218 783.46264 -524.22499 0 361100 -524.2266 -524.2266 40.524045 -81.153831 -7.8662319 210.5922 -524.2266 0 361200 -524.22689 -524.22689 2.359708 2.117905 5.9089515 -0.94773263 -524.22689 0 361300 -524.2269 -524.2269 -0.18871067 -0.068135626 0.076355998 -0.57435237 -524.2269 0 361400 -524.2269 -524.2269 0.086386875 0.43506999 0.34619338 -0.52210274 -524.2269 0 361500 -524.2269 -524.2269 -0.0033349144 0.18334769 -0.0068770627 -0.18647537 -524.2269 0 361550 -524.2269 -524.2269 0.0054064401 -0.0086925247 0.0069017187 0.018010126 -524.2269 0 Loop time of 0.421727 on 1 procs for 476 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 = -524.224985073 -524.226896047 -524.226896047 Force two-norm initial, final = 0.668725 1.94699e-05 Force max component initial, final = 0.622879 1.4319e-05 Final line search alpha, max atom move = 1 1.4319e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35149 | 0.35149 | 0.35149 | 0.0 | 83.35 Neigh | 0.026103 | 0.026103 | 0.026103 | 0.0 | 6.19 Comm | 0.012077 | 0.012077 | 0.012077 | 0.0 | 2.86 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.09 Other | | 0.03162 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 361550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361550 -524.19954 -524.19954 228.69053 124.2575 41.688251 520.12585 -524.19954 0 361600 -524.20028 -524.20028 0.25841672 -5.1723823 5.0920872 0.85554527 -524.20028 0 361700 -524.20033 -524.20033 0.52348311 -0.45536053 1.5358637 0.48994618 -524.20033 0 361800 -524.20034 -524.20034 1.4850636 2.8847786 0.29562576 1.2747865 -524.20034 0 361900 -524.20034 -524.20034 -0.097526567 0.16677341 -0.74082029 0.28146717 -524.20034 0 362000 -524.20034 -524.20034 -0.00060718509 -0.0089092124 0.031726587 -0.02463893 -524.20034 0 362100 -524.20034 -524.20034 -2.288565e-05 -0.0005035124 -0.00019830852 0.00063316397 -524.20034 0 362200 -524.20034 -524.20034 1.8243543e-06 4.4006794e-06 6.3031054e-07 4.4207292e-07 -524.20034 0 362300 -524.20034 -524.20034 6.2274862e-08 -7.9924643e-08 4.5305212e-07 -1.8630289e-07 -524.20034 0 362386 -524.20034 -524.20034 -4.3376433e-09 -3.2485e-09 -1.5301835e-08 5.5374055e-09 -524.20034 0 Loop time of 0.720567 on 1 procs for 836 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.199536677 -524.200335391 -524.200335391 Force two-norm initial, final = 0.440878 1.49647e-11 Force max component initial, final = 0.413646 1.2172e-11 Final line search alpha, max atom move = 1 1.2172e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62613 | 0.62613 | 0.62613 | 0.0 | 86.89 Neigh | 0.018683 | 0.018683 | 0.018683 | 0.0 | 2.59 Comm | 0.019388 | 0.019388 | 0.019388 | 0.0 | 2.69 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.09 Other | | 0.05564 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 362386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362386 -524.18669 -524.18669 83.018755 -42.731572 9.05697 282.73087 -524.18669 0 362400 -524.18683 -524.18683 -62.815017 -29.987336 -104.18877 -54.268947 -524.18683 0 362500 -524.18688 -524.18688 7.0739372 11.868304 6.2902061 3.0633017 -524.18688 0 362600 -524.18688 -524.18688 -2.3961577 -0.97590941 1.9020935 -8.1146571 -524.18688 0 362700 -524.18689 -524.18689 -1.1974903 2.160561 -3.2618497 -2.4911821 -524.18689 0 362800 -524.18689 -524.18689 0.28985008 0.48066457 0.2867384 0.10214726 -524.18689 0 362900 -524.18689 -524.18689 0.075227375 0.086860206 0.12327069 0.015551227 -524.18689 0 362940 -524.18689 -524.18689 0.00534453 0.037224071 0.044593951 -0.065784433 -524.18689 0 Loop time of 0.478771 on 1 procs for 554 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 = -524.186685438 -524.186886815 -524.186886815 Force two-norm initial, final = 0.233011 7.08963e-05 Force max component initial, final = 0.224893 5.23254e-05 Final line search alpha, max atom move = 1 5.23254e-05 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41246 | 0.41246 | 0.41246 | 0.0 | 86.15 Neigh | 0.016262 | 0.016262 | 0.016262 | 0.0 | 3.40 Comm | 0.013036 | 0.013036 | 0.013036 | 0.0 | 2.72 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.08 Other | | 0.03657 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 362940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362940 -524.18515 -524.18515 56.399025 28.273725 -10.020514 150.94386 -524.18515 0 363000 -524.18519 -524.18519 -6.6208565 -8.3551103 -1.4954904 -10.011969 -524.18519 0 363100 -524.18519 -524.18519 -2.6293517 -3.6490325 -2.4373663 -1.8016565 -524.18519 0 363200 -524.18519 -524.18519 -1.1367155 -0.97129843 -0.99326879 -1.4455792 -524.18519 0 363300 -524.18519 -524.18519 0.0053320247 0.071634382 0.25658558 -0.31222389 -524.18519 0 363400 -524.18519 -524.18519 0.21902716 0.1690501 0.30766784 0.18036354 -524.18519 0 363500 -524.18519 -524.18519 0.018627008 0.02310986 0.048130804 -0.01535964 -524.18519 0 363600 -524.18519 -524.18519 0.042358801 -0.0027815327 0.13240405 -0.0025461187 -524.18519 0 363610 -524.18519 -524.18519 0.0069492663 0.009413111 -0.0036158335 0.015050521 -524.18519 0 Loop time of 0.554952 on 1 procs for 670 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.185154521 -524.185189008 -524.185189008 Force two-norm initial, final = 0.123125 3.13228e-05 Force max component initial, final = 0.120075 1.19725e-05 Final line search alpha, max atom move = 1 1.19725e-05 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49088 | 0.49088 | 0.49088 | 0.0 | 88.45 Neigh | 0.0046122 | 0.0046122 | 0.0046122 | 0.0 | 0.83 Comm | 0.014672 | 0.014672 | 0.014672 | 0.0 | 2.64 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.09 Other | | 0.0442 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 363610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363610 -524.19532 -524.19532 30.731808 91.933406 -27.096202 27.358219 -524.19532 0 363700 -524.19536 -524.19536 -0.078920563 -0.10507888 -0.045084462 -0.086598344 -524.19536 0 363706 -524.19536 -524.19536 -0.015331809 -0.0049800881 -0.030762441 -0.010252898 -524.19536 0 Loop time of 0.0790479 on 1 procs for 96 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 = -524.195320567 -524.19535984 -524.19535984 Force two-norm initial, final = 0.0871902 2.77693e-05 Force max component initial, final = 0.0731363 2.44733e-05 Final line search alpha, max atom move = 1 2.44733e-05 Iterations, force evaluations = 96 192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070543 | 0.070543 | 0.070543 | 0.0 | 89.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020711 | 0.0020711 | 0.0020711 | 0.0 | 2.62 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.02 Modify | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.10 Other | | 0.006345 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 363706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363706 -524.21886 -524.21886 -93.585344 -77.498905 -46.936057 -156.32107 -524.21886 0 363800 -524.21921 -524.21921 -1.1432092 -0.35086079 -1.4165216 -1.6622451 -524.21921 0 363900 -524.21921 -524.21921 0.088698851 1.5347858 0.34002074 -1.60871 -524.21921 0 364000 -524.21921 -524.21921 -1.0250449 -0.68267302 -1.1722076 -1.220254 -524.21921 0 364100 -524.21921 -524.21921 1.3371785 1.2094293 1.2865521 1.5155542 -524.21921 0 364200 -524.21921 -524.21921 -0.0032694781 0.0048549546 0.033109516 -0.047772905 -524.21921 0 364300 -524.21921 -524.21921 -0.019489988 -0.15051532 0.056673159 0.035372194 -524.21921 0 364323 -524.21921 -524.21921 0.0032176928 -0.0065245237 0.089881561 -0.073703959 -524.21921 0 Loop time of 0.524159 on 1 procs for 617 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.218858171 -524.219209721 -524.219209721 Force two-norm initial, final = 0.169964 9.55763e-05 Force max component initial, final = 0.12436 7.1496e-05 Final line search alpha, max atom move = 1 7.1496e-05 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45364 | 0.45364 | 0.45364 | 0.0 | 86.55 Neigh | 0.014699 | 0.014699 | 0.014699 | 0.0 | 2.80 Comm | 0.01435 | 0.01435 | 0.01435 | 0.0 | 2.74 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.01 Modify | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 0.09 Other | | 0.04093 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 364323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364323 -524.25986 -524.25986 -171.1517 -144.50269 -58.272994 -310.67941 -524.25986 0 364400 -524.26077 -524.26077 -1.1774 -0.015940558 -3.101829 -0.41443042 -524.26077 0 364500 -524.26078 -524.26078 0.46661867 -1.703862 3.4348935 -0.33117549 -524.26078 0 364600 -524.26078 -524.26078 0.0056132387 -0.20777269 0.12013102 0.10448139 -524.26078 0 364700 -524.26078 -524.26078 7.9486938e-06 0.00072125901 0.00068941572 -0.0013868287 -524.26078 0 364706 -524.26078 -524.26078 -4.2911424e-05 0.0005613506 0.00090717693 -0.0015972618 -524.26078 0 Loop time of 0.333559 on 1 procs for 383 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 = -524.259859744 -524.260775769 -524.260775769 Force two-norm initial, final = 0.308536 3.02048e-06 Force max component initial, final = 0.24713 1.27049e-06 Final line search alpha, max atom move = 1 1.27049e-06 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28061 | 0.28061 | 0.28061 | 0.0 | 84.12 Neigh | 0.017204 | 0.017204 | 0.017204 | 0.0 | 5.16 Comm | 0.0095601 | 0.0095601 | 0.0095601 | 0.0 | 2.87 Output | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.02 Modify | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.08 Other | | 0.02587 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 364706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364706 -524.31755 -524.31755 -128.60485 47.800655 -56.31679 -377.29842 -524.31755 0 364800 -524.31879 -524.31879 8.9111488 18.090901 6.3212424 2.3213031 -524.31879 0 364900 -524.3188 -524.3188 -0.85480523 -0.96918453 -1.1487905 -0.44644065 -524.3188 0 365000 -524.3188 -524.3188 -0.0069615729 -0.02206987 -0.0016844693 0.002869621 -524.3188 0 365100 -524.3188 -524.3188 2.1603205e-05 0.00026259797 -0.0014718305 0.0012740422 -524.3188 0 365115 -524.3188 -524.3188 -0.00021769972 -0.00020629904 -0.0002502458 -0.00019655433 -524.3188 0 Loop time of 0.361698 on 1 procs for 409 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 = -524.317553149 -524.318800222 -524.318800222 Force two-norm initial, final = 0.344465 3.03823e-07 Force max component initial, final = 0.300063 1.98981e-07 Final line search alpha, max atom move = 1 1.98981e-07 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29806 | 0.29806 | 0.29806 | 0.0 | 82.41 Neigh | 0.024955 | 0.024955 | 0.024955 | 0.0 | 6.90 Comm | 0.010686 | 0.010686 | 0.010686 | 0.0 | 2.95 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.01 Modify | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.08 Other | | 0.02765 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 365115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365115 -524.38711 -524.38711 -106.66573 184.94684 -62.567225 -442.37681 -524.38711 0 365200 -524.38867 -524.38867 4.0826245 5.5755075 2.1164887 4.5558773 -524.38867 0 365300 -524.38868 -524.38868 -0.56707978 -0.83206275 -0.82788145 -0.04129515 -524.38868 0 365400 -524.38868 -524.38868 -0.44588991 -0.99447945 -0.53940993 0.19621965 -524.38868 0 365500 -524.38868 -524.38868 0.037769315 -0.29308003 0.43227488 -0.025886905 -524.38868 0 365578 -524.38868 -524.38868 0.010706221 -0.0067071253 0.0062918236 0.032533963 -524.38868 0 Loop time of 0.406557 on 1 procs for 463 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 = -524.387110062 -524.388679749 -524.388679749 Force two-norm initial, final = 0.422507 3.78844e-05 Force max component initial, final = 0.351753 2.58704e-05 Final line search alpha, max atom move = 1 2.58704e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33965 | 0.33965 | 0.33965 | 0.0 | 83.54 Neigh | 0.023889 | 0.023889 | 0.023889 | 0.0 | 5.88 Comm | 0.011686 | 0.011686 | 0.011686 | 0.0 | 2.87 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.09 Other | | 0.03092 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 365578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365578 -524.46617 -524.46617 -169.13945 124.95165 -86.061144 -546.30886 -524.46617 0 365600 -524.468 -524.468 156.84833 235.59231 205.13435 29.818334 -524.468 0 365700 -524.46828 -524.46828 1.0139735 9.0139145 -15.662172 9.6901784 -524.46828 0 365800 -524.46829 -524.46829 -2.825194 -2.125368 0.85516892 -7.2053829 -524.46829 0 365900 -524.46829 -524.46829 -0.24056335 -1.266513 -0.68855652 1.2333795 -524.46829 0 366000 -524.46829 -524.46829 0.0051523958 0.058435146 -0.058245348 0.015267389 -524.46829 0 366100 -524.46829 -524.46829 -0.00042042544 -0.00064323016 -0.00068406757 6.6021419e-05 -524.46829 0 366142 -524.46829 -524.46829 7.6613457e-07 -1.8606459e-05 1.4854125e-05 6.0507369e-06 -524.46829 0 Loop time of 0.503331 on 1 procs for 564 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.466170832 -524.468287207 -524.468287207 Force two-norm initial, final = 0.492302 3.81749e-08 Force max component initial, final = 0.434307 1.47871e-08 Final line search alpha, max atom move = 1 1.47871e-08 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41047 | 0.41047 | 0.41047 | 0.0 | 81.55 Neigh | 0.039996 | 0.039996 | 0.039996 | 0.0 | 7.95 Comm | 0.014909 | 0.014909 | 0.014909 | 0.0 | 2.96 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.01 Modify | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.08 Other | | 0.03748 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 104 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 : 366142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366142 -524.55153 -524.55153 -157.72334 201.14007 -82.804659 -591.50542 -524.55153 0 366200 -524.55348 -524.55348 -23.144917 -43.353555 28.305289 -54.386486 -524.55348 0 366300 -524.55353 -524.55353 -1.1174096 -1.0632604 0.5203392 -2.8093077 -524.55353 0 366400 -524.55353 -524.55353 -0.025125184 -0.05849897 0.0140182 -0.030894783 -524.55353 0 366500 -524.55353 -524.55353 -0.026320097 0.019142468 -0.079909742 -0.018193016 -524.55353 0 366534 -524.55353 -524.55353 0.025087986 0.017040655 0.034549933 0.023673369 -524.55353 0 Loop time of 0.336763 on 1 procs for 392 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.551528207 -524.553526962 -524.553526962 Force two-norm initial, final = 0.537807 3.8165e-05 Force max component initial, final = 0.470114 2.74553e-05 Final line search alpha, max atom move = 1 2.74553e-05 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28476 | 0.28476 | 0.28476 | 0.0 | 84.56 Neigh | 0.016134 | 0.016134 | 0.016134 | 0.0 | 4.79 Comm | 0.0095918 | 0.0095918 | 0.0095918 | 0.0 | 2.85 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.09 Other | | 0.02593 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 366534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366534 -524.63406 -524.63406 -155.08477 282.0723 -67.519127 -679.80748 -524.63406 0 366600 -524.63598 -524.63598 -13.039827 -31.963962 20.026111 -27.181628 -524.63598 0 366700 -524.63604 -524.63604 2.3153543 0.039235999 -2.1916601 9.098487 -524.63604 0 366800 -524.63605 -524.63605 0.350533 0.50686785 0.45806713 0.086664009 -524.63605 0 366900 -524.63605 -524.63605 -0.0151077 0.013481393 -0.068602783 0.0097982912 -524.63605 0 367000 -524.63605 -524.63605 0.0062621292 -0.024571133 0.039336664 0.0040208564 -524.63605 0 367008 -524.63605 -524.63605 0.0082102568 0.0059948246 0.0069998451 0.011636101 -524.63605 0 Loop time of 0.414179 on 1 procs for 474 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 = -524.634057703 -524.636045182 -524.636045182 Force two-norm initial, final = 0.61413 1.46728e-05 Force max component initial, final = 0.540194 9.2475e-06 Final line search alpha, max atom move = 1 9.2475e-06 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34287 | 0.34287 | 0.34287 | 0.0 | 82.78 Neigh | 0.027144 | 0.027144 | 0.027144 | 0.0 | 6.55 Comm | 0.012213 | 0.012213 | 0.012213 | 0.0 | 2.95 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.09 Other | | 0.03151 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 367008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367008 -524.70586 -524.70586 -227.46063 246.04385 -83.282247 -845.14349 -524.70586 0 367100 -524.70805 -524.70805 5.0348876 -21.772097 -32.646965 69.523725 -524.70805 0 367200 -524.7081 -524.7081 1.9222448 1.82546 2.0444681 1.8968062 -524.7081 0 367300 -524.7081 -524.7081 0.31587752 0.73900429 0.028380109 0.18024816 -524.7081 0 367400 -524.7081 -524.7081 -0.9595354 -0.92209902 1.2111154 -3.1676226 -524.7081 0 367476 -524.7081 -524.7081 0.033074022 0.024947573 0.037646917 0.036627576 -524.7081 0 Loop time of 0.411608 on 1 procs for 468 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.705862017 -524.708099416 -524.708099416 Force two-norm initial, final = 0.721148 5.26441e-05 Force max component initial, final = 0.671438 2.99024e-05 Final line search alpha, max atom move = 1 2.99024e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33778 | 0.33778 | 0.33778 | 0.0 | 82.06 Neigh | 0.030048 | 0.030048 | 0.030048 | 0.0 | 7.30 Comm | 0.01229 | 0.01229 | 0.01229 | 0.0 | 2.99 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.08 Other | | 0.03111 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 367476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367476 -524.75908 -524.75908 -254.61693 149.46371 -132.40044 -780.91406 -524.75908 0 367500 -524.76031 -524.76031 29.8703 53.478491 -12.897918 49.030327 -524.76031 0 367600 -524.76063 -524.76063 1.1325133 2.5883237 5.0033017 -4.1940855 -524.76063 0 367700 -524.76064 -524.76064 0.21268592 -0.30702515 0.93907641 0.006006495 -524.76064 0 367800 -524.76064 -524.76064 -0.19673352 -0.24907839 -0.16948384 -0.17163832 -524.76064 0 367818 -524.76064 -524.76064 0.0052937768 0.020150175 0.0082263713 -0.012495216 -524.76064 0 Loop time of 0.308156 on 1 procs for 342 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.759084055 -524.760636226 -524.760636226 Force two-norm initial, final = 0.652357 2.0655e-05 Force max component initial, final = 0.620249 1.59982e-05 Final line search alpha, max atom move = 1 1.59982e-05 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24841 | 0.24841 | 0.24841 | 0.0 | 80.61 Neigh | 0.027046 | 0.027046 | 0.027046 | 0.0 | 8.78 Comm | 0.0093925 | 0.0093925 | 0.0093925 | 0.0 | 3.05 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.02 Modify | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.08 Other | | 0.02301 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 367818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367818 -524.78333 -524.78333 -172.89631 71.646012 -124.41163 -465.92332 -524.78333 0 367900 -524.78374 -524.78374 3.4520456 -13.571883 10.97705 12.950969 -524.78374 0 368000 -524.78375 -524.78375 -1.0158905 1.2893289 1.4415171 -5.7785174 -524.78375 0 368100 -524.78375 -524.78375 -0.85725635 1.9797236 -3.9510005 -0.60049215 -524.78375 0 368200 -524.78375 -524.78375 -0.3362021 0.24842281 0.020975377 -1.2780045 -524.78375 0 368300 -524.78375 -524.78375 -0.030909095 -0.1170416 -0.059183479 0.083497796 -524.78375 0 368388 -524.78375 -524.78375 -0.0069363308 0.0045746137 -0.010587619 -0.014795987 -524.78375 0 Loop time of 0.490384 on 1 procs for 570 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 = -524.783333594 -524.783754795 -524.783754795 Force two-norm initial, final = 0.391238 3.9797e-05 Force max component initial, final = 0.369975 1.17496e-05 Final line search alpha, max atom move = 1 1.17496e-05 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41068 | 0.41068 | 0.41068 | 0.0 | 83.75 Neigh | 0.026698 | 0.026698 | 0.026698 | 0.0 | 5.44 Comm | 0.014246 | 0.014246 | 0.014246 | 0.0 | 2.91 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.01 Modify | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.08 Other | | 0.03828 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 368388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368388 -524.77169 -524.77169 -45.666246 -4.0120986 -70.221515 -62.765124 -524.77169 0 368400 -524.77173 -524.77173 -2.6603762 -5.448491 3.256008 -5.7886458 -524.77173 0 368500 -524.77173 -524.77173 -0.025012766 -0.12656097 -0.021628187 0.073150858 -524.77173 0 368558 -524.77173 -524.77173 0.043329974 0.03327099 0.057333837 0.039385094 -524.77173 0 Loop time of 0.140443 on 1 procs for 170 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.771689169 -524.77173436 -524.77173436 Force two-norm initial, final = 0.085319 7.34832e-05 Force max component initial, final = 0.0557529 4.55204e-05 Final line search alpha, max atom move = 1 4.55204e-05 Iterations, force evaluations = 170 340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1228 | 0.1228 | 0.1228 | 0.0 | 87.44 Neigh | 0.0022609 | 0.0022609 | 0.0022609 | 0.0 | 1.61 Comm | 0.0038807 | 0.0038807 | 0.0038807 | 0.0 | 2.76 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.02 Modify | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.09 Other | | 0.01135 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 368558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368558 -524.7238 -524.7238 77.059665 -90.445659 -8.7725689 330.39722 -524.7238 0 368600 -524.72443 -524.72443 -8.088112 -7.0652303 12.520909 -29.720015 -524.72443 0 368700 -524.72446 -524.72446 -0.08025836 0.49320331 -1.4373323 0.70335386 -524.72446 0 368800 -524.72446 -524.72446 -0.0025072101 -0.014408885 0.012425957 -0.0055387025 -524.72446 0 368876 -524.72446 -524.72446 0.0019355605 0.016110499 -0.0086947878 -0.0016090298 -524.72446 0 Loop time of 0.274906 on 1 procs for 318 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 = -524.7238004 -524.724460237 -524.724460237 Force two-norm initial, final = 0.299033 1.49335e-05 Force max component initial, final = 0.262315 1.27928e-05 Final line search alpha, max atom move = 1 1.27928e-05 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23043 | 0.23043 | 0.23043 | 0.0 | 83.82 Neigh | 0.015086 | 0.015086 | 0.015086 | 0.0 | 5.49 Comm | 0.0079534 | 0.0079534 | 0.0079534 | 0.0 | 2.89 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.01 Modify | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.08 Other | | 0.02118 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 368876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368876 -524.64502 -524.64502 186.76357 -155.72443 52.529425 663.4857 -524.64502 0 368900 -524.6468 -524.6468 -56.790995 -228.90997 120.80279 -62.265809 -524.6468 0 369000 -524.64699 -524.64699 0.19495236 0.42773138 6.7903507 -6.6332251 -524.64699 0 369100 -524.64699 -524.64699 2.4877213 3.0708089 2.8528654 1.5394896 -524.64699 0 369200 -524.64699 -524.64699 -0.0013182627 -0.0053832658 -0.0060313803 0.007459858 -524.64699 0 369234 -524.64699 -524.64699 5.0648115e-05 0.0010694191 -0.0059131921 0.0049957174 -524.64699 0 Loop time of 0.31594 on 1 procs for 358 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.645024472 -524.646990017 -524.646990017 Force two-norm initial, final = 0.578364 6.36454e-06 Force max component initial, final = 0.526813 4.69584e-06 Final line search alpha, max atom move = 1 4.69584e-06 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25893 | 0.25893 | 0.25893 | 0.0 | 81.96 Neigh | 0.023368 | 0.023368 | 0.023368 | 0.0 | 7.40 Comm | 0.0095317 | 0.0095317 | 0.0095317 | 0.0 | 3.02 Output | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.02 Modify | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.08 Other | | 0.0238 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 369234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369234 -524.54486 -524.54486 288.10631 -165.7351 111.46483 918.58921 -524.54486 0 369300 -524.54832 -524.54832 1.2952529 3.1315964 -21.186496 21.940658 -524.54832 0 369400 -524.54838 -524.54838 -0.52983043 -1.8319546 2.1482529 -1.9057896 -524.54838 0 369500 -524.54838 -524.54838 -1.1159171 -1.3358763 -2.7558022 0.74392723 -524.54838 0 369600 -524.54838 -524.54838 1.5270765 1.8703892 3.2784069 -0.56756665 -524.54838 0 369700 -524.54838 -524.54838 0.10682212 -0.026928412 0.5199423 -0.17254754 -524.54838 0 369800 -524.54838 -524.54838 0.24398091 0.41648172 0.13710506 0.17835596 -524.54838 0 369900 -524.54838 -524.54838 0.085422005 0.030134315 -0.0081636344 0.23429533 -524.54838 0 369998 -524.54838 -524.54838 0.005003012 0.00085333029 0.0071849416 0.006970764 -524.54838 0 Loop time of 0.647576 on 1 procs for 764 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.544861861 -524.548379224 -524.548379224 Force two-norm initial, final = 0.790208 3.52838e-05 Force max component initial, final = 0.729506 8.10071e-06 Final line search alpha, max atom move = 1 8.10071e-06 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5517 | 0.5517 | 0.5517 | 0.0 | 85.19 Neigh | 0.026333 | 0.026333 | 0.026333 | 0.0 | 4.07 Comm | 0.01835 | 0.01835 | 0.01835 | 0.0 | 2.83 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.08 Other | | 0.05057 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 369998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369998 -524.43504 -524.43504 385.19454 -105.59932 162.72483 1098.4581 -524.43504 0 370000 -524.43528 -524.43528 54.77775 205.75025 152.5073 -193.9243 -524.43528 0 370100 -524.43992 -524.43992 0.44316703 1.3721673 2.9267467 -2.9694129 -524.43992 0 370200 -524.43993 -524.43993 -0.07519034 0.78846601 -0.052900304 -0.96113673 -524.43993 0 370300 -524.43993 -524.43993 -0.67840597 -0.9893094 -0.67282521 -0.3730833 -524.43993 0 370380 -524.43993 -524.43993 5.9068101e-05 0.00091339829 -0.00050980097 -0.00022639302 -524.43993 0 Loop time of 0.342065 on 1 procs for 382 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 = -524.435043853 -524.439926815 -524.439926815 Force two-norm initial, final = 0.934808 2.96229e-06 Force max component initial, final = 0.872608 7.25977e-07 Final line search alpha, max atom move = 1 7.25977e-07 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27974 | 0.27974 | 0.27974 | 0.0 | 81.78 Neigh | 0.02637 | 0.02637 | 0.02637 | 0.0 | 7.71 Comm | 0.01008 | 0.01008 | 0.01008 | 0.0 | 2.95 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.09 Other | | 0.02552 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 67 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 : 370380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370380 -524.39071 -524.39071 278.49602 123.75011 -49.019919 760.75787 -524.39071 0 370400 -524.39208 -524.39208 62.158092 38.676824 100.47526 47.322191 -524.39208 0 370500 -524.39233 -524.39233 -10.642006 -5.2462148 -13.810744 -12.869057 -524.39233 0 370600 -524.39233 -524.39233 0.48808417 0.59857568 -0.77680167 1.6424785 -524.39233 0 370700 -524.39233 -524.39233 -0.71243274 -0.68556199 -1.5084287 0.056692462 -524.39233 0 370800 -524.39233 -524.39233 0.49204079 0.24228747 0.6256291 0.60820579 -524.39233 0 370900 -524.39233 -524.39233 -0.0027866433 -0.011984382 -0.013717669 0.017342121 -524.39233 0 371000 -524.39233 -524.39233 0.040840038 0.036649722 0.043453042 0.04241735 -524.39233 0 371007 -524.39233 -524.39233 -0.0032650095 -0.03692414 -0.0096036246 0.036732737 -524.39233 0 Loop time of 0.53335 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 = -524.390709853 -524.392332652 -524.392332652 Force two-norm initial, final = 0.632256 4.76713e-05 Force max component initial, final = 0.604579 2.93511e-05 Final line search alpha, max atom move = 1 2.93511e-05 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45743 | 0.45743 | 0.45743 | 0.0 | 85.77 Neigh | 0.019167 | 0.019167 | 0.019167 | 0.0 | 3.59 Comm | 0.014811 | 0.014811 | 0.014811 | 0.0 | 2.78 Output | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.02 Modify | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.09 Other | | 0.04139 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 371007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371007 -524.27841 -524.27841 410.0977 -41.050595 147.14963 1124.1941 -524.27841 0 371100 -524.28362 -524.28362 10.654481 12.105316 10.260598 9.5975296 -524.28362 0 371200 -524.28367 -524.28367 -1.2284037 -2.1608703 -2.0952691 0.57092839 -524.28367 0 371300 -524.28367 -524.28367 0.30114928 0.16180489 1.4965366 -0.75489365 -524.28367 0 371400 -524.28367 -524.28367 -0.69840418 -0.89077161 0.33331449 -1.5377554 -524.28367 0 371500 -524.28367 -524.28367 0.40926443 0.30788425 1.4507388 -0.53082977 -524.28367 0 371600 -524.28367 -524.28367 -0.0085530498 -0.022866775 -0.018533683 0.015741309 -524.28367 0 371691 -524.28367 -524.28367 0.0024483775 -0.0011997942 -0.022144996 0.030689922 -524.28367 0 Loop time of 0.587238 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 = -524.278410418 -524.283672667 -524.283672667 Force two-norm initial, final = 0.954963 3.93264e-05 Force max component initial, final = 0.89362 2.43948e-05 Final line search alpha, max atom move = 1 2.43948e-05 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49985 | 0.49985 | 0.49985 | 0.0 | 85.12 Neigh | 0.024794 | 0.024794 | 0.024794 | 0.0 | 4.22 Comm | 0.016615 | 0.016615 | 0.016615 | 0.0 | 2.83 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.01 Modify | 0.00050879 | 0.00050879 | 0.00050879 | 0.0 | 0.09 Other | | 0.04539 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 371691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371691 -524.17642 -524.17642 249.87217 -229.14098 31.819225 946.93825 -524.17642 0 371700 -524.17933 -524.17933 -178.50128 -373.46572 -53.128137 -108.90997 -524.17933 0 371800 -524.1802 -524.1802 5.4187748 3.8905777 14.928027 -2.5622801 -524.1802 0 371900 -524.18021 -524.18021 -1.9669099 -1.2329295 -1.8096965 -2.8581036 -524.18021 0 372000 -524.18021 -524.18021 -0.97953227 -0.31230344 -0.86567742 -1.760616 -524.18021 0 372100 -524.18021 -524.18021 -0.01356379 0.0057058182 -0.01017622 -0.036220968 -524.18021 0 372200 -524.18021 -524.18021 0.011722744 0.00027902119 0.019532552 0.01535666 -524.18021 0 372300 -524.18021 -524.18021 0.0013877426 0.0055183751 0.0054884246 -0.0068435719 -524.18021 0 372376 -524.18021 -524.18021 0.0010178167 0.00093617172 0.002610583 -0.00049330472 -524.18021 0 Loop time of 0.593331 on 1 procs for 685 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 = -524.176422112 -524.180208545 -524.180208545 Force two-norm initial, final = 0.822265 3.51461e-06 Force max component initial, final = 0.75304 2.07656e-06 Final line search alpha, max atom move = 1 2.07656e-06 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50596 | 0.50596 | 0.50596 | 0.0 | 85.28 Neigh | 0.024764 | 0.024764 | 0.024764 | 0.0 | 4.17 Comm | 0.016584 | 0.016584 | 0.016584 | 0.0 | 2.80 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.09 Other | | 0.04541 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 372376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372376 -524.08139 -524.08139 173.07409 -234.17416 -61.157652 814.55409 -524.08139 0 372400 -524.08409 -524.08409 53.346752 46.754507 33.478484 79.807266 -524.08409 0 372500 -524.08432 -524.08432 1.9539581 1.9264975 2.0017989 1.9335777 -524.08432 0 372600 -524.08432 -524.08432 -0.69574559 1.7164341 -0.55122592 -3.252445 -524.08432 0 372700 -524.08432 -524.08432 -0.046209775 0.055258294 -0.18796542 -0.0059222027 -524.08432 0 372800 -524.08432 -524.08432 -0.0079898382 0.0058042451 -0.00025504164 -0.029518718 -524.08432 0 372900 -524.08432 -524.08432 -4.0735592e-07 8.5178882e-06 -7.3392881e-06 -2.4006679e-06 -524.08432 0 373000 -524.08432 -524.08432 2.6420544e-08 1.4421836e-09 1.4497971e-08 6.3321479e-08 -524.08432 0 373013 -524.08432 -524.08432 -1.2309823e-08 -4.468425e-09 -1.881969e-09 -3.0579075e-08 -524.08432 0 Loop time of 0.557727 on 1 procs for 637 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.081392532 -524.084322868 -524.084322868 Force two-norm initial, final = 0.717101 2.81021e-11 Force max component initial, final = 0.647943 2.43221e-11 Final line search alpha, max atom move = 1 2.43221e-11 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46955 | 0.46955 | 0.46955 | 0.0 | 84.19 Neigh | 0.028892 | 0.028892 | 0.028892 | 0.0 | 5.18 Comm | 0.015901 | 0.015901 | 0.015901 | 0.0 | 2.85 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.09 Other | | 0.04282 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 373013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373013 -523.99967 -523.99967 179.66257 -85.53548 -104.59839 729.12159 -523.99967 0 373100 -524.00201 -524.00201 -18.61831 -18.04006 -35.510216 -2.304653 -524.00201 0 373200 -524.00202 -524.00202 -1.3769323 -0.4570414 -0.65034234 -3.0234132 -524.00202 0 373300 -524.00202 -524.00202 -0.33383654 0.29220531 -0.87781846 -0.41589645 -524.00202 0 373400 -524.00202 -524.00202 0.0086822655 0.023454395 0.015599745 -0.013007344 -524.00202 0 373500 -524.00202 -524.00202 -0.045369963 -0.026073423 -0.041272452 -0.068764015 -524.00202 0 373546 -524.00202 -524.00202 -0.0019251179 -0.0098639179 0.0124979 -0.0084093359 -524.00202 0 Loop time of 0.467292 on 1 procs for 533 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 = -523.99966596 -524.002022618 -524.002022618 Force two-norm initial, final = 0.626168 1.62066e-05 Force max component initial, final = 0.580124 9.94684e-06 Final line search alpha, max atom move = 1 9.94684e-06 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39622 | 0.39622 | 0.39622 | 0.0 | 84.79 Neigh | 0.021186 | 0.021186 | 0.021186 | 0.0 | 4.53 Comm | 0.013174 | 0.013174 | 0.013174 | 0.0 | 2.82 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.09 Other | | 0.03624 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 373546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373546 -523.93703 -523.93703 220.40273 123.35853 -109.40981 647.25949 -523.93703 0 373600 -523.9388 -523.9388 9.1064767 4.7453938 0.82889234 21.745144 -523.9388 0 373700 -523.93887 -523.93887 2.849883 2.7535031 -10.495437 16.291583 -523.93887 0 373800 -523.93887 -523.93887 0.3524617 -0.067282946 -0.58215831 1.7068264 -523.93887 0 373900 -523.93887 -523.93887 -0.080456477 -0.055502936 -0.049363472 -0.13650302 -523.93887 0 373991 -523.93887 -523.93887 -0.033602992 0.017532773 -0.07988324 -0.038458509 -523.93887 0 Loop time of 0.399207 on 1 procs for 445 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 = -523.937030859 -523.938874582 -523.938874582 Force two-norm initial, final = 0.560858 7.25588e-05 Force max component initial, final = 0.515118 6.35965e-05 Final line search alpha, max atom move = 1 6.35965e-05 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32812 | 0.32812 | 0.32812 | 0.0 | 82.19 Neigh | 0.029526 | 0.029526 | 0.029526 | 0.0 | 7.40 Comm | 0.01169 | 0.01169 | 0.01169 | 0.0 | 2.93 Output | 4.9591e-05 | 4.9591e-05 | 4.9591e-05 | 0.0 | 0.01 Modify | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.09 Other | | 0.02948 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 373991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373991 -523.89655 -523.89655 205.52039 192.10606 -91.797861 516.25298 -523.89655 0 374000 -523.8973 -523.8973 -228.81642 -346.92195 61.15552 -400.68281 -523.8973 0 374100 -523.89769 -523.89769 -3.1710133 -4.6216386 -6.898492 2.0070906 -523.89769 0 374200 -523.89769 -523.89769 0.19956883 -0.17802022 -0.13178083 0.90850753 -523.89769 0 374300 -523.89769 -523.89769 0.32109109 0.7893898 -0.18830292 0.36218639 -523.89769 0 374400 -523.89769 -523.89769 0.042986225 0.10298449 0.054983792 -0.029009606 -523.89769 0 374492 -523.89769 -523.89769 0.00057817516 0.00063943174 0.0011848996 -8.9805882e-05 -523.89769 0 Loop time of 0.430621 on 1 procs for 501 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 = -523.896554341 -523.897687062 -523.897687062 Force two-norm initial, final = 0.464364 2.17999e-06 Force max component initial, final = 0.410968 9.43541e-07 Final line search alpha, max atom move = 1 9.43541e-07 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36878 | 0.36878 | 0.36878 | 0.0 | 85.64 Neigh | 0.016332 | 0.016332 | 0.016332 | 0.0 | 3.79 Comm | 0.011942 | 0.011942 | 0.011942 | 0.0 | 2.77 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00034547 | 0.00034547 | 0.00034547 | 0.0 | 0.08 Other | | 0.03316 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 374492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374492 -523.87479 -523.87479 71.165554 -25.099698 -66.442171 305.03853 -523.87479 0 374500 -523.87501 -523.87501 138.84632 221.88412 12.448707 182.20613 -523.87501 0 374600 -523.87514 -523.87514 -6.0260392 -10.414073 0.86987818 -8.5339233 -523.87514 0 374700 -523.87514 -523.87514 -0.14661475 0.37916676 -1.8559841 1.036973 -523.87514 0 374800 -523.87514 -523.87514 0.71859661 1.1857117 0.27295374 0.69712435 -523.87514 0 374900 -523.87514 -523.87514 0.055639555 0.038039878 0.080670437 0.04820835 -523.87514 0 374962 -523.87514 -523.87514 -0.0051892478 -0.0085490537 -0.0079179974 0.00089930778 -523.87514 0 Loop time of 0.410313 on 1 procs for 470 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 = -523.874792151 -523.875142434 -523.875142434 Force two-norm initial, final = 0.258863 9.8632e-06 Force max component initial, final = 0.242886 6.80796e-06 Final line search alpha, max atom move = 1 6.80796e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34675 | 0.34675 | 0.34675 | 0.0 | 84.51 Neigh | 0.020312 | 0.020312 | 0.020312 | 0.0 | 4.95 Comm | 0.011577 | 0.011577 | 0.011577 | 0.0 | 2.82 Output | 6.2466e-05 | 6.2466e-05 | 6.2466e-05 | 0.0 | 0.02 Modify | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.08 Other | | 0.03127 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 374962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374962 -523.86768 -523.86768 42.615958 -9.2944952 -33.34257 170.48494 -523.86768 0 375000 -523.86774 -523.86774 -2.5757372 12.588998 1.8121827 -22.128392 -523.86774 0 375100 -523.86776 -523.86776 0.29479394 0.37383664 0.29225491 0.21829026 -523.86776 0 375200 -523.86776 -523.86776 0.06825362 -0.029772991 0.00022117539 0.23431268 -523.86776 0 375300 -523.86776 -523.86776 0.018269443 0.03893589 0.050416598 -0.034544159 -523.86776 0 375352 -523.86776 -523.86776 0.0073957096 0.01822737 0.018041278 -0.014081519 -523.86776 0 Loop time of 0.330703 on 1 procs for 390 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 = -523.867681349 -523.867757424 -523.867757424 Force two-norm initial, final = 0.140792 2.56128e-05 Force max component initial, final = 0.135763 1.45161e-05 Final line search alpha, max atom move = 1 1.45161e-05 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28959 | 0.28959 | 0.28959 | 0.0 | 87.57 Neigh | 0.0062275 | 0.0062275 | 0.0062275 | 0.0 | 1.88 Comm | 0.0087562 | 0.0087562 | 0.0087562 | 0.0 | 2.65 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.08 Other | | 0.02581 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 375352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375352 -523.87542 -523.87542 47.664039 80.859938 2.9046057 59.227573 -523.87542 0 375400 -523.87543 -523.87543 -1.4684985 -3.9991426 2.4956365 -2.9019894 -523.87543 0 375500 -523.87543 -523.87543 -0.099252344 -0.25679216 0.26064287 -0.30160774 -523.87543 0 375600 -523.87543 -523.87543 2.1302551e-05 0.00015792786 -0.00027765747 0.00018363726 -523.87543 0 375643 -523.87543 -523.87543 -3.3639272e-06 0.00022431609 -9.7870393e-05 -0.00013653748 -523.87543 0 Loop time of 0.244174 on 1 procs for 291 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.875420313 -523.875431776 -523.875431776 Force two-norm initial, final = 0.0817957 2.23568e-07 Force max component initial, final = 0.0643957 1.78643e-07 Final line search alpha, max atom move = 1 1.78643e-07 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21597 | 0.21597 | 0.21597 | 0.0 | 88.45 Neigh | 0.0023379 | 0.0023379 | 0.0023379 | 0.0 | 0.96 Comm | 0.0063889 | 0.0063889 | 0.0063889 | 0.0 | 2.62 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.01 Modify | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.09 Other | | 0.01923 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 375643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375643 -523.8984 -523.8984 7.6181503 72.330849 37.109449 -86.585847 -523.8984 0 375700 -523.89856 -523.89856 -1.9989929 -8.2913895 0.56874327 1.7256677 -523.89856 0 375800 -523.89857 -523.89857 1.5638544 2.5017287 -0.065073829 2.2549082 -523.89857 0 375900 -523.89857 -523.89857 -0.72559907 0.47153091 -2.1489597 -0.49936841 -523.89857 0 376000 -523.89857 -523.89857 0.31959695 0.55739743 0.17932488 0.22206854 -523.89857 0 376100 -523.89857 -523.89857 -0.0056333183 5.6888898e-05 0.02954674 -0.046503584 -523.89857 0 376171 -523.89857 -523.89857 0.0051415941 0.0052702751 0.0064149709 0.0037395363 -523.89857 0 Loop time of 0.45363 on 1 procs for 528 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 = -523.898402264 -523.898566695 -523.898566695 Force two-norm initial, final = 0.112595 9.1235e-06 Force max component initial, final = 0.0689576 5.10865e-06 Final line search alpha, max atom move = 1 5.10865e-06 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39629 | 0.39629 | 0.39629 | 0.0 | 87.36 Neigh | 0.0093148 | 0.0093148 | 0.0093148 | 0.0 | 2.05 Comm | 0.012081 | 0.012081 | 0.012081 | 0.0 | 2.66 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 0.08 Other | | 0.03551 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 376171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376171 -523.94031 -523.94031 -128.03647 -133.82677 62.399284 -312.68192 -523.94031 0 376200 -523.94108 -523.94108 16.507449 26.454199 7.9244651 15.143683 -523.94108 0 376300 -523.94117 -523.94117 -0.46247553 2.5927638 -0.28963369 -3.6905567 -523.94117 0 376400 -523.94117 -523.94117 0.63585233 1.4953808 -1.8674516 2.2796278 -523.94117 0 376500 -523.94117 -523.94117 -0.85829972 -1.813244 0.25118361 -1.0128387 -523.94117 0 376600 -523.94117 -523.94117 0.038046949 0.064909794 0.091951085 -0.042720033 -523.94117 0 376700 -523.94117 -523.94117 0.058176278 0.11137821 0.076840303 -0.013689677 -523.94117 0 376725 -523.94117 -523.94117 -0.0024547179 -0.011780983 -0.024353531 0.02877036 -523.94117 0 Loop time of 0.472698 on 1 procs for 554 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.940307541 -523.941167759 -523.941167759 Force two-norm initial, final = 0.301093 3.14996e-05 Force max component initial, final = 0.24901 2.29112e-05 Final line search alpha, max atom move = 1 2.29112e-05 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41173 | 0.41173 | 0.41173 | 0.0 | 87.10 Neigh | 0.010596 | 0.010596 | 0.010596 | 0.0 | 2.24 Comm | 0.012785 | 0.012785 | 0.012785 | 0.0 | 2.70 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.08 Other | | 0.03713 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 27 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 376725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376725 -524.00445 -524.00445 -155.9375 -68.003654 74.300624 -474.10946 -524.00445 0 376800 -524.00602 -524.00602 -36.957673 -19.124786 -36.692128 -55.056104 -524.00602 0 376900 -524.00606 -524.00606 0.57637798 -1.6270112 6.4233762 -3.0672311 -524.00606 0 377000 -524.00606 -524.00606 0.55104781 0.59408923 1.1109344 -0.051880162 -524.00606 0 377100 -524.00606 -524.00606 0.052655864 0.096393095 -0.39506904 0.45664354 -524.00606 0 377200 -524.00606 -524.00606 -0.0060713959 -0.0011471352 0.019466869 -0.036533922 -524.00606 0 377278 -524.00606 -524.00606 0.0006965958 0.0017374518 -0.00095105962 0.0013033952 -524.00606 0 Loop time of 0.49346 on 1 procs for 553 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 = -524.004445056 -524.006062934 -524.006062934 Force two-norm initial, final = 0.419278 2.04636e-06 Force max component initial, final = 0.377485 1.38304e-06 Final line search alpha, max atom move = 1 1.38304e-06 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41236 | 0.41236 | 0.41236 | 0.0 | 83.56 Neigh | 0.028991 | 0.028991 | 0.028991 | 0.0 | 5.87 Comm | 0.014133 | 0.014133 | 0.014133 | 0.0 | 2.86 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.08 Other | | 0.0375 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 377278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377278 -524.08795 -524.08795 -142.67719 117.13555 56.756767 -601.92388 -524.08795 0 377300 -524.08968 -524.08968 52.948111 -75.277947 32.689159 201.43312 -524.08968 0 377400 -524.0902 -524.0902 8.8361263 18.959553 8.4542191 -0.90539293 -524.0902 0 377500 -524.09021 -524.09021 -0.26504716 0.27762762 -1.1012996 0.028530529 -524.09021 0 377600 -524.09022 -524.09022 0.030462194 0.10910963 0.13457361 -0.15229666 -524.09022 0 377638 -524.09022 -524.09022 -0.003247178 0.064975649 -0.023384907 -0.051332276 -524.09022 0 Loop time of 0.343845 on 1 procs for 360 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.087952704 -524.09021506 -524.09021506 Force two-norm initial, final = 0.527561 7.51712e-05 Force max component initial, final = 0.479123 5.17037e-05 Final line search alpha, max atom move = 1 5.17037e-05 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26781 | 0.26781 | 0.26781 | 0.0 | 77.89 Neigh | 0.040872 | 0.040872 | 0.040872 | 0.0 | 11.89 Comm | 0.010724 | 0.010724 | 0.010724 | 0.0 | 3.12 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.08 Other | | 0.0241 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 105 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 : 377638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377638 -524.18504 -524.18504 -169.55176 234.93495 1.7851519 -745.37537 -524.18504 0 377700 -524.18793 -524.18793 -190.94149 -143.34045 -189.87691 -239.60711 -524.18793 0 377800 -524.18803 -524.18803 -1.5355396 -1.8778997 -1.1858542 -1.5428649 -524.18803 0 377900 -524.18804 -524.18804 -0.87155243 -1.210562 -0.28880314 -1.1152921 -524.18804 0 378000 -524.18804 -524.18804 -0.050858805 -0.067093116 -0.010966572 -0.074516727 -524.18804 0 378032 -524.18804 -524.18804 0.0048591201 0.0078302973 0.0025573749 0.004189688 -524.18804 0 Loop time of 0.35482 on 1 procs for 394 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 = -524.185037519 -524.188035135 -524.188035135 Force two-norm initial, final = 0.661754 2.30454e-05 Force max component initial, final = 0.593151 6.22874e-06 Final line search alpha, max atom move = 1 6.22874e-06 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29322 | 0.29322 | 0.29322 | 0.0 | 82.64 Neigh | 0.024898 | 0.024898 | 0.024898 | 0.0 | 7.02 Comm | 0.010333 | 0.010333 | 0.010333 | 0.0 | 2.91 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.02 Modify | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.08 Other | | 0.02604 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 64 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 : 378032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378032 -524.28964 -524.28964 -256.83074 209.58035 -72.402207 -907.67037 -524.28964 0 378100 -524.29339 -524.29339 -9.2929068 42.288158 -124.91535 54.748473 -524.29339 0 378200 -524.29354 -524.29354 -0.096942326 -2.7572787 1.6088026 0.85764909 -524.29354 0 378300 -524.29355 -524.29355 0.83412652 1.6729885 -0.11510636 0.94449737 -524.29355 0 378400 -524.29355 -524.29355 0.67797863 0.97018136 1.60189 -0.53813549 -524.29355 0 378500 -524.29355 -524.29355 0.096300033 0.097967374 0.14090325 0.050029478 -524.29355 0 378600 -524.29355 -524.29355 -0.060619772 -0.14128802 -0.15086878 0.11029749 -524.29355 0 378700 -524.29355 -524.29355 0.023701772 -0.023754929 0.053292934 0.041567311 -524.29355 0 378776 -524.29355 -524.29355 0.00037784786 0.0034273634 0.0029236239 -0.0052174437 -524.29355 0 Loop time of 0.661127 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 = -524.289641708 -524.293546961 -524.293546961 Force two-norm initial, final = 0.787084 6.56623e-06 Force max component initial, final = 0.722104 4.15115e-06 Final line search alpha, max atom move = 1 4.15115e-06 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55051 | 0.55051 | 0.55051 | 0.0 | 83.27 Neigh | 0.041639 | 0.041639 | 0.041639 | 0.0 | 6.30 Comm | 0.018984 | 0.018984 | 0.018984 | 0.0 | 2.87 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.09 Other | | 0.04934 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 106 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 378776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378776 -524.39913 -524.39913 -405.13248 11.291993 -144.38313 -1082.3063 -524.39913 0 378800 -524.40325 -524.40325 -107.59301 -55.251422 -128.06603 -139.46158 -524.40325 0 378900 -524.40412 -524.40412 -3.8198582 -7.7197055 1.9643566 -5.7042258 -524.40412 0 379000 -524.40414 -524.40414 1.2586191 1.3003961 1.8478191 0.62764196 -524.40414 0 379100 -524.40414 -524.40414 1.0388798 1.5898446 1.0873349 0.43945985 -524.40414 0 379200 -524.40414 -524.40414 0.05480131 0.023255368 0.0709423 0.070206262 -524.40414 0 379300 -524.40414 -524.40414 -0.093681291 -0.22740529 0.019450216 -0.073088797 -524.40414 0 379400 -524.40414 -524.40414 0.0051697467 0.013918791 -0.0068402122 0.008430661 -524.40414 0 379500 -524.40414 -524.40414 -0.050575209 -0.054606381 -0.05349131 -0.043627935 -524.40414 0 379600 -524.40414 -524.40414 8.0199224e-06 -1.3443958e-06 1.5376448e-05 1.0027715e-05 -524.40414 0 379674 -524.40414 -524.40414 2.9037052e-07 -7.5126549e-06 4.2234601e-06 4.1603063e-06 -524.40414 0 Loop time of 0.780916 on 1 procs for 898 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 = -524.399127587 -524.404141777 -524.404141777 Force two-norm initial, final = 0.916304 8.69187e-09 Force max component initial, final = 0.860764 5.97187e-09 Final line search alpha, max atom move = 1 5.97187e-09 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66792 | 0.66792 | 0.66792 | 0.0 | 85.53 Neigh | 0.031255 | 0.031255 | 0.031255 | 0.0 | 4.00 Comm | 0.02151 | 0.02151 | 0.02151 | 0.0 | 2.75 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 0.08 Other | | 0.05947 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 379674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379674 -524.51164 -524.51164 -483.06487 -34.593095 -115.27219 -1299.3293 -524.51164 0 379700 -524.51715 -524.51715 103.42046 120.90785 15.641865 173.71166 -524.51715 0 379800 -524.51792 -524.51792 18.58039 35.080073 0.64387856 20.017219 -524.51792 0 379900 -524.51795 -524.51795 1.8569083 3.6143264 0.99642099 0.95997744 -524.51795 0 380000 -524.51795 -524.51795 0.55798116 -0.35461862 1.1853348 0.84322726 -524.51795 0 380100 -524.51795 -524.51795 0.022353029 0.020987388 0.024535573 0.021536127 -524.51795 0 380179 -524.51795 -524.51795 2.851036e-05 2.9297634e-05 3.4451408e-05 2.1782038e-05 -524.51795 0 Loop time of 0.4616 on 1 procs for 505 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.511636665 -524.517949743 -524.517949743 Force two-norm initial, final = 1.08146 4.38583e-08 Force max component initial, final = 1.03293 2.73751e-08 Final line search alpha, max atom move = 1 2.73751e-08 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37549 | 0.37549 | 0.37549 | 0.0 | 81.35 Neigh | 0.03843 | 0.03843 | 0.03843 | 0.0 | 8.33 Comm | 0.013725 | 0.013725 | 0.013725 | 0.0 | 2.97 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.08 Other | | 0.03355 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 101 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 : 380179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380179 -524.62341 -524.62341 -521.99372 -34.094939 -75.26338 -1456.6228 -524.62341 0 380200 -524.62856 -524.62856 -46.974903 -30.622624 -149.73977 39.437681 -524.62856 0 380300 -524.62999 -524.62999 2.0093653 4.497884 6.1083014 -4.5780895 -524.62999 0 380400 -524.63003 -524.63003 1.4988878 1.6090814 3.1153026 -0.22772041 -524.63003 0 380500 -524.63003 -524.63003 1.3505123 2.7647166 3.9160868 -2.6292665 -524.63003 0 380600 -524.63003 -524.63003 -0.039241946 -0.032564851 -0.18922026 0.10405927 -524.63003 0 380682 -524.63003 -524.63003 0.00010193284 -0.00013366026 -0.0017323231 0.0021717819 -524.63003 0 Loop time of 0.454757 on 1 procs for 503 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.623409049 -524.630031101 -524.630031101 Force two-norm initial, final = 1.19685 2.33538e-06 Force max component initial, final = 1.15742 1.72592e-06 Final line search alpha, max atom move = 1 1.72592e-06 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37427 | 0.37427 | 0.37427 | 0.0 | 82.30 Neigh | 0.033303 | 0.033303 | 0.033303 | 0.0 | 7.32 Comm | 0.013207 | 0.013207 | 0.013207 | 0.0 | 2.90 Output | 6.5565e-05 | 6.5565e-05 | 6.5565e-05 | 0.0 | 0.01 Modify | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.07 Other | | 0.03358 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 86 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 380682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380682 -524.7246 -524.7246 -420.81094 1.3246767 -4.0467998 -1259.7107 -524.7246 0 380700 -524.72823 -524.72823 -66.145159 -4.3674624 -37.838359 -156.22966 -524.72823 0 380800 -524.72908 -524.72908 11.588845 14.994783 32.074026 -12.302276 -524.72908 0 380900 -524.72909 -524.72909 -0.41811152 3.5248822 -4.7534406 -0.025776144 -524.72909 0 381000 -524.72909 -524.72909 -0.051338867 -0.022003859 -0.047395941 -0.084616802 -524.72909 0 381011 -524.72909 -524.72909 0.013530114 0.015409267 0.0181134 0.007067675 -524.72909 0 Loop time of 0.31095 on 1 procs for 329 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 = -524.724603887 -524.729089044 -524.729089044 Force two-norm initial, final = 1.03167 4.01195e-05 Force max component initial, final = 1.00047 1.43802e-05 Final line search alpha, max atom move = 1 1.43802e-05 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24474 | 0.24474 | 0.24474 | 0.0 | 78.71 Neigh | 0.033961 | 0.033961 | 0.033961 | 0.0 | 10.92 Comm | 0.0096834 | 0.0096834 | 0.0096834 | 0.0 | 3.11 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.02 Modify | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.08 Other | | 0.02226 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 381011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381011 -524.80005 -524.80005 -286.37042 -21.734665 66.223367 -903.59997 -524.80005 0 381100 -524.80218 -524.80218 -34.443803 -41.75888 -22.028976 -39.543554 -524.80218 0 381200 -524.80221 -524.80221 -0.64620062 -1.2178309 -0.75798331 0.037212402 -524.80221 0 381300 -524.80221 -524.80221 -1.3330895 -0.82804517 -0.32053939 -2.850684 -524.80221 0 381400 -524.80221 -524.80221 0.75919574 0.45239082 1.170653 0.65454336 -524.80221 0 381500 -524.80221 -524.80221 0.023561334 0.01093315 0.032848754 0.026902098 -524.80221 0 381590 -524.80221 -524.80221 0.0036760507 0.0098255846 -0.0043809041 0.0055834715 -524.80221 0 Loop time of 0.51283 on 1 procs for 579 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.800045796 -524.802206582 -524.802206582 Force two-norm initial, final = 0.741881 9.86962e-06 Force max component initial, final = 0.717387 7.79842e-06 Final line search alpha, max atom move = 1 7.79842e-06 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43146 | 0.43146 | 0.43146 | 0.0 | 84.13 Neigh | 0.027163 | 0.027163 | 0.027163 | 0.0 | 5.30 Comm | 0.014512 | 0.014512 | 0.014512 | 0.0 | 2.83 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.08 Other | | 0.0392 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 70 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 381590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381590 -524.83965 -524.83965 -159.14055 -100.95775 131.14863 -507.61253 -524.83965 0 381600 -524.84012 -524.84012 -32.663427 -43.467678 -41.750106 -12.772495 -524.84012 0 381700 -524.84027 -524.84027 -3.8426626 -4.3065745 -4.5995146 -2.6218988 -524.84027 0 381800 -524.84027 -524.84027 2.8568674 4.3771929 1.2103625 2.9830467 -524.84027 0 381900 -524.84027 -524.84027 0.007419723 0.011235822 -0.0019218605 0.012945208 -524.84027 0 381923 -524.84027 -524.84027 -0.018272776 -0.014074197 -0.015551436 -0.025192696 -524.84027 0 Loop time of 0.302031 on 1 procs for 333 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 = -524.839651742 -524.840273077 -524.840273077 Force two-norm initial, final = 0.434659 2.71691e-05 Force max component initial, final = 0.402915 1.9998e-05 Final line search alpha, max atom move = 1 1.9998e-05 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24712 | 0.24712 | 0.24712 | 0.0 | 81.82 Neigh | 0.023518 | 0.023518 | 0.023518 | 0.0 | 7.79 Comm | 0.0088594 | 0.0088594 | 0.0088594 | 0.0 | 2.93 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.02 Modify | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.09 Other | | 0.02221 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 61 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 381923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381923 -524.83983 -524.83983 -78.798918 -244.49618 145.72645 -137.62702 -524.83983 0 382000 -524.83987 -524.83987 0.45541577 0.99541384 0.087952496 0.28288097 -524.83987 0 382100 -524.83987 -524.83987 -0.26988931 -0.065025923 -0.31623237 -0.42840965 -524.83987 0 382167 -524.83987 -524.83987 0.00063602673 0.004958082 -0.0052471266 0.0021971248 -524.83987 0 Loop time of 0.20844 on 1 procs for 244 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 = -524.839826749 -524.839868341 -524.839868341 Force two-norm initial, final = 0.251379 7.21699e-06 Force max component initial, final = 0.194046 4.16385e-06 Final line search alpha, max atom move = 1 4.16385e-06 Iterations, force evaluations = 244 488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18114 | 0.18114 | 0.18114 | 0.0 | 86.90 Neigh | 0.0054502 | 0.0054502 | 0.0054502 | 0.0 | 2.61 Comm | 0.0055804 | 0.0055804 | 0.0055804 | 0.0 | 2.68 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.01 Modify | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.09 Other | | 0.01606 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 382167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382167 -524.8041 -524.8041 -54.309762 -426.18267 89.243968 174.00941 -524.8041 0 382200 -524.80427 -524.80427 -2.008964 4.1800211 -3.362395 -6.844518 -524.80427 0 382300 -524.80427 -524.80427 1.9941416 2.7537583 1.4423918 1.7862748 -524.80427 0 382400 -524.80428 -524.80428 1.5202634 1.0329606 1.0723462 2.4554834 -524.80428 0 382500 -524.80428 -524.80428 0.73139313 0.82578408 -0.54403901 1.9124343 -524.80428 0 382600 -524.80428 -524.80428 -0.0043534427 -0.035479235 -0.034337383 0.05675629 -524.80428 0 382700 -524.80428 -524.80428 0.025198099 0.061029855 0.071884076 -0.057319634 -524.80428 0 382774 -524.80428 -524.80428 -0.0010248449 -0.0013650298 -0.0010517006 -0.00065780424 -524.80428 0 Loop time of 0.509809 on 1 procs for 607 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 = -524.804098706 -524.804276047 -524.804276047 Force two-norm initial, final = 0.376663 2.34699e-06 Force max component initial, final = 0.338226 1.08349e-06 Final line search alpha, max atom move = 1 1.08349e-06 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45105 | 0.45105 | 0.45105 | 0.0 | 88.47 Neigh | 0.0046341 | 0.0046341 | 0.0046341 | 0.0 | 0.91 Comm | 0.013309 | 0.013309 | 0.013309 | 0.0 | 2.61 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 0.09 Other | | 0.04027 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 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 : 382774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382774 -524.74009 -524.74009 19.07027 -490.60907 81.457224 466.36265 -524.74009 0 382800 -524.74083 -524.74083 11.275459 7.0705121 15.672373 11.083493 -524.74083 0 382900 -524.74089 -524.74089 -0.18368999 0.367858 -0.5213222 -0.39760577 -524.74089 0 383000 -524.74089 -524.74089 -0.071538027 -0.13551198 0.061270422 -0.14037253 -524.74089 0 383100 -524.74089 -524.74089 -0.0047719724 -0.041548472 0.0045684006 0.022664154 -524.74089 0 383173 -524.74089 -524.74089 0.0012200495 -0.012967567 0.00359521 0.013032505 -524.74089 0 Loop time of 0.347156 on 1 procs for 399 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.740088619 -524.740893791 -524.740893791 Force two-norm initial, final = 0.555459 1.49522e-05 Force max component initial, final = 0.38935 1.03412e-05 Final line search alpha, max atom move = 1 1.03412e-05 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2938 | 0.2938 | 0.2938 | 0.0 | 84.63 Neigh | 0.016871 | 0.016871 | 0.016871 | 0.0 | 4.86 Comm | 0.0098474 | 0.0098474 | 0.0098474 | 0.0 | 2.84 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Modify | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.08 Other | | 0.02632 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 383173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383173 -524.65727 -524.65727 137.54141 -426.61345 119.96384 719.27384 -524.65727 0 383200 -524.65885 -524.65885 -34.271432 -45.222937 30.904991 -88.496351 -524.65885 0 383300 -524.65902 -524.65902 5.2772566 3.7428527 0.92385554 11.165061 -524.65902 0 383400 -524.65902 -524.65902 0.47457431 0.21821108 0.60161617 0.60389567 -524.65902 0 383500 -524.65902 -524.65902 -0.00018946603 -0.036503255 0.0004560648 0.035478792 -524.65902 0 383576 -524.65902 -524.65902 0.0054155841 0.0059740412 0.0055835715 0.0046891397 -524.65902 0 Loop time of 0.35943 on 1 procs for 403 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.657274624 -524.659022283 -524.659022283 Force two-norm initial, final = 0.695365 8.42254e-06 Force max component initial, final = 0.570845 4.74288e-06 Final line search alpha, max atom move = 1 4.74288e-06 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29633 | 0.29633 | 0.29633 | 0.0 | 82.44 Neigh | 0.025445 | 0.025445 | 0.025445 | 0.0 | 7.08 Comm | 0.010467 | 0.010467 | 0.010467 | 0.0 | 2.91 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.01 Modify | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.08 Other | | 0.02686 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 383576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383576 -524.56677 -524.56677 271.57687 -263.90043 167.5531 911.07793 -524.56677 0 383600 -524.56917 -524.56917 -9.8223234 -5.5537294 2.0269046 -25.940145 -524.56917 0 383700 -524.56951 -524.56951 -0.42479088 -4.7593621 -0.72286025 4.2078497 -524.56951 0 383800 -524.56951 -524.56951 -0.052121838 0.074354205 -0.068528636 -0.16219108 -524.56951 0 383900 -524.56951 -524.56951 -0.11694988 -0.11746615 -0.0060873479 -0.22729614 -524.56951 0 383989 -524.56951 -524.56951 0.00051086009 -0.0024993055 0.0040778853 -4.5999496e-05 -524.56951 0 Loop time of 0.361717 on 1 procs for 413 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 = -524.566772765 -524.569507346 -524.569507346 Force two-norm initial, final = 0.797436 4.47633e-06 Force max component initial, final = 0.72317 3.23747e-06 Final line search alpha, max atom move = 1 3.23747e-06 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30524 | 0.30524 | 0.30524 | 0.0 | 84.39 Neigh | 0.018462 | 0.018462 | 0.018462 | 0.0 | 5.10 Comm | 0.010213 | 0.010213 | 0.010213 | 0.0 | 2.82 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.01 Modify | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.09 Other | | 0.02743 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 383989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383989 -524.47997 -524.47997 382.49405 -76.602184 196.36117 1027.7232 -524.47997 0 384000 -524.48245 -524.48245 56.513718 55.018762 51.323834 63.198558 -524.48245 0 384100 -524.4834 -524.4834 -34.551529 -30.915806 -68.513168 -4.2256117 -524.4834 0 384200 -524.4834 -524.4834 1.9954495 1.825329 2.1961656 1.964854 -524.4834 0 384300 -524.48341 -524.48341 -0.08794678 -0.53473104 -1.0000072 1.2708979 -524.48341 0 384400 -524.48341 -524.48341 0.012316856 0.017809212 0.013407807 0.0057335483 -524.48341 0 384434 -524.48341 -524.48341 0.0026344044 0.016944491 -0.0036198766 -0.0054214009 -524.48341 0 Loop time of 0.400813 on 1 procs for 445 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.479973257 -524.483405269 -524.483405269 Force two-norm initial, final = 0.868535 1.57345e-05 Force max component initial, final = 0.815962 1.34587e-05 Final line search alpha, max atom move = 1 1.34587e-05 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32901 | 0.32901 | 0.32901 | 0.0 | 82.09 Neigh | 0.029595 | 0.029595 | 0.029595 | 0.0 | 7.38 Comm | 0.011822 | 0.011822 | 0.011822 | 0.0 | 2.95 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.02 Modify | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.09 Other | | 0.02999 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 76 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 384434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384434 -524.40477 -524.40477 379.84192 -55.148276 169.5748 1025.0992 -524.40477 0 384500 -524.40802 -524.40802 66.601142 -19.122207 141.15179 77.773843 -524.40802 0 384600 -524.40805 -524.40805 -1.171516 -0.99699102 -1.7784902 -0.73906684 -524.40805 0 384700 -524.40805 -524.40805 -1.8098867 -0.90223753 -2.2633649 -2.2640577 -524.40805 0 384800 -524.40806 -524.40806 -1.2659619 -4.7514808 3.6093333 -2.6557381 -524.40806 0 384900 -524.40806 -524.40806 0.070745776 0.092502578 0.11520011 0.0045346359 -524.40806 0 384994 -524.40806 -524.40806 4.1838167e-05 -0.00072374273 0.00039726482 0.00045199241 -524.40806 0 Loop time of 0.491605 on 1 procs for 560 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.404767366 -524.408055325 -524.408055325 Force two-norm initial, final = 0.858094 9.22701e-07 Force max component initial, final = 0.814159 5.7505e-07 Final line search alpha, max atom move = 1 5.7505e-07 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41744 | 0.41744 | 0.41744 | 0.0 | 84.91 Neigh | 0.021806 | 0.021806 | 0.021806 | 0.0 | 4.44 Comm | 0.01383 | 0.01383 | 0.01383 | 0.0 | 2.81 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.01 Modify | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.08 Other | | 0.03805 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 384994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384994 -524.34338 -524.34338 364.40588 0.039580762 128.29029 964.88777 -524.34338 0 385000 -524.34492 -524.34492 11.724787 34.590756 23.636141 -23.052536 -524.34492 0 385100 -524.34613 -524.34613 -7.3667396 -7.1627032 -7.3354066 -7.6021091 -524.34613 0 385200 -524.34616 -524.34616 -3.9633049 -4.1625235 -3.3257875 -4.4016039 -524.34616 0 385300 -524.34617 -524.34617 -1.0427048 0.85303062 -3.5421428 -0.43900217 -524.34617 0 385400 -524.34617 -524.34617 -0.054713415 0.053826435 -0.080292237 -0.13767444 -524.34617 0 385500 -524.34617 -524.34617 -0.0045171466 -0.1173008 -0.05645639 0.16020575 -524.34617 0 385600 -524.34617 -524.34617 -0.018227731 -0.00068828326 -0.016467763 -0.037527148 -524.34617 0 385700 -524.34617 -524.34617 0.012899564 0.014337481 0.014137794 0.010223416 -524.34617 0 385735 -524.34617 -524.34617 0.0019876375 -0.0034089077 0.0042440026 0.0051278177 -524.34617 0 Loop time of 0.65018 on 1 procs for 741 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.343379193 -524.346166161 -524.346166161 Force two-norm initial, final = 0.799795 7.94625e-06 Force max component initial, final = 0.766611 4.0739e-06 Final line search alpha, max atom move = 1 4.0739e-06 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54686 | 0.54686 | 0.54686 | 0.0 | 84.11 Neigh | 0.034361 | 0.034361 | 0.034361 | 0.0 | 5.28 Comm | 0.018555 | 0.018555 | 0.018555 | 0.0 | 2.85 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.08 Other | | 0.04981 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 385735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385735 -524.2998 -524.2998 407.84489 217.44644 121.90661 884.18163 -524.2998 0 385800 -524.30189 -524.30189 6.3334973 11.354194 41.22999 -33.583692 -524.30189 0 385900 -524.30203 -524.30203 8.1891249 16.405307 -0.43989022 8.601958 -524.30203 0 386000 -524.30203 -524.30203 -0.016627318 0.20135345 -0.2131654 -0.038070004 -524.30203 0 386100 -524.30203 -524.30203 -0.0078676135 -0.001872726 0.015810575 -0.03754069 -524.30203 0 386200 -524.30203 -524.30203 -0.00013466598 -0.00014332704 -0.00017521634 -8.5454553e-05 -524.30203 0 386300 -524.30203 -524.30203 2.5742961e-08 8.4902815e-07 -1.3495894e-06 5.7779014e-07 -524.30203 0 386330 -524.30203 -524.30203 3.0149092e-09 9.5149636e-09 -7.0472549e-10 2.3448958e-10 -524.30203 0 Loop time of 0.528001 on 1 procs for 595 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.299802169 -524.302030806 -524.302030806 Force two-norm initial, final = 0.751109 4.2525e-11 Force max component initial, final = 0.702721 1.01709e-11 Final line search alpha, max atom move = 1 1.01709e-11 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43955 | 0.43955 | 0.43955 | 0.0 | 83.25 Neigh | 0.033113 | 0.033113 | 0.033113 | 0.0 | 6.27 Comm | 0.015219 | 0.015219 | 0.015219 | 0.0 | 2.88 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Modify | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.08 Other | | 0.03962 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 386330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386330 -524.27503 -524.27503 265.92075 117.87348 66.340224 613.54855 -524.27503 0 386400 -524.27604 -524.27604 3.2323018 7.9470866 -5.1516337 6.9014524 -524.27604 0 386500 -524.27606 -524.27606 -0.63644163 -1.3063074 -0.89443502 0.29141758 -524.27606 0 386600 -524.27606 -524.27606 -0.17447026 0.23732608 0.5515094 -1.3122463 -524.27606 0 386700 -524.27606 -524.27606 -0.84089209 -0.53818195 -1.0594984 -0.9249959 -524.27606 0 386780 -524.27606 -524.27606 -0.0032168157 0.0097493632 -0.0071192166 -0.012280594 -524.27606 0 Loop time of 0.397547 on 1 procs for 450 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 = -524.27503199 -524.276056888 -524.276056888 Force two-norm initial, final = 0.512954 1.56997e-05 Force max component initial, final = 0.48781 9.7639e-06 Final line search alpha, max atom move = 1 9.7639e-06 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33211 | 0.33211 | 0.33211 | 0.0 | 83.54 Neigh | 0.023877 | 0.023877 | 0.023877 | 0.0 | 6.01 Comm | 0.011367 | 0.011367 | 0.011367 | 0.0 | 2.86 Output | 4.7445e-05 | 4.7445e-05 | 4.7445e-05 | 0.0 | 0.01 Modify | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.08 Other | | 0.02982 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 386780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386780 -524.26274 -524.26274 104.82139 -40.369376 24.854258 329.97928 -524.26274 0 386800 -524.26295 -524.26295 -3.9826958 -13.336668 2.6195104 -1.2309296 -524.26295 0 386900 -524.26298 -524.26298 -0.85289323 -4.7466454 -4.836774 7.0247397 -524.26298 0 387000 -524.26298 -524.26298 -1.7775821 1.7056888 -2.6039373 -4.4344977 -524.26298 0 387100 -524.26298 -524.26298 0.18831153 -0.42403469 0.35644294 0.63252633 -524.26298 0 387200 -524.26298 -524.26298 -0.34522547 -0.59131223 -0.23293584 -0.21142833 -524.26298 0 387300 -524.26298 -524.26298 -0.067779335 -0.068052395 0.038079345 -0.17336496 -524.26298 0 387400 -524.26298 -524.26298 -0.015085389 -0.009890624 -0.010413776 -0.024951766 -524.26298 0 387500 -524.26298 -524.26298 0.0015536235 -0.0036805176 0.0036219933 0.0047193949 -524.26298 0 387600 -524.26298 -524.26298 4.6771948e-07 -6.4262204e-06 5.6372579e-07 7.265653e-06 -524.26298 0 387619 -524.26298 -524.26298 -1.3608212e-07 1.9178543e-05 -2.0584339e-05 9.9755004e-07 -524.26298 0 Loop time of 0.71181 on 1 procs for 839 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.262739756 -524.262982913 -524.262982913 Force two-norm initial, final = 0.270308 2.26796e-08 Force max component initial, final = 0.262416 1.63714e-08 Final line search alpha, max atom move = 1 1.63714e-08 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61935 | 0.61935 | 0.61935 | 0.0 | 87.01 Neigh | 0.016927 | 0.016927 | 0.016927 | 0.0 | 2.38 Comm | 0.01934 | 0.01934 | 0.01934 | 0.0 | 2.72 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.08 Other | | 0.05549 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387619 -524.26109 -524.26109 61.500408 28.975778 -7.0336109 162.55906 -524.26109 0 387700 -524.26113 -524.26113 -0.62277674 -0.54109212 -0.97730748 -0.34993062 -524.26113 0 387800 -524.26113 -524.26113 0.0016338088 -0.028948311 -0.042485348 0.076335086 -524.26113 0 387850 -524.26113 -524.26113 -6.5605555e-06 -0.00012799626 0.00064555673 -0.00053724214 -524.26113 0 Loop time of 0.190163 on 1 procs for 231 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.261092033 -524.261130571 -524.261130571 Force two-norm initial, final = 0.132198 1.99768e-06 Force max component initial, final = 0.129287 5.13462e-07 Final line search alpha, max atom move = 1 5.13462e-07 Iterations, force evaluations = 231 462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16821 | 0.16821 | 0.16821 | 0.0 | 88.45 Neigh | 0.0015168 | 0.0015168 | 0.0015168 | 0.0 | 0.80 Comm | 0.0050445 | 0.0050445 | 0.0050445 | 0.0 | 2.65 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.01 Modify | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.09 Other | | 0.0152 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387850 -524.27046 -524.27046 32.628574 92.062691 -31.146635 36.969665 -524.27046 0 387900 -524.2705 -524.2705 0.24204251 0.3030573 0.22277151 0.20029872 -524.2705 0 388000 -524.2705 -524.2705 0.024059814 0.042938031 0.01287269 0.016368722 -524.2705 0 388100 -524.2705 -524.2705 0.0024859866 0.00058967212 0.0026068908 0.0042613968 -524.2705 0 388106 -524.2705 -524.2705 0.0064561118 0.0080648994 0.0027424935 0.0085609424 -524.2705 0 Loop time of 0.212517 on 1 procs for 256 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.270460398 -524.270498265 -524.270498265 Force two-norm initial, final = 0.0901203 1.02675e-05 Force max component initial, final = 0.0732233 6.80908e-06 Final line search alpha, max atom move = 1 6.80908e-06 Iterations, force evaluations = 256 512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18754 | 0.18754 | 0.18754 | 0.0 | 88.25 Neigh | 0.00231 | 0.00231 | 0.00231 | 0.0 | 1.09 Comm | 0.0056517 | 0.0056517 | 0.0056517 | 0.0 | 2.66 Output | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.02 Modify | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.09 Other | | 0.01679 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 388106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388106 -524.2925 -524.2925 -93.104295 -78.510205 -58.796927 -142.00575 -524.2925 0 388200 -524.29282 -524.29282 -13.825911 -4.1349175 -17.53652 -19.806294 -524.29282 0 388300 -524.29282 -524.29282 0.47932872 -0.83027713 1.8994129 0.36885037 -524.29282 0 388400 -524.29282 -524.29282 0.80348131 0.34332523 0.76431295 1.3028058 -524.29282 0 388500 -524.29282 -524.29282 -0.016208254 -0.0073588362 -0.027144463 -0.014121462 -524.29282 0 388600 -524.29282 -524.29282 5.3104005e-06 -2.5391943e-05 3.3498554e-05 7.8245901e-06 -524.29282 0 388616 -524.29282 -524.29282 1.1069545e-06 1.4974513e-06 4.0803993e-06 -2.2569871e-06 -524.29282 0 Loop time of 0.443332 on 1 procs for 510 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.292498176 -524.292824607 -524.292824607 Force two-norm initial, final = 0.163654 1.87896e-08 Force max component initial, final = 0.112947 5.25842e-09 Final line search alpha, max atom move = 1 5.25842e-09 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37166 | 0.37166 | 0.37166 | 0.0 | 83.83 Neigh | 0.024579 | 0.024579 | 0.024579 | 0.0 | 5.54 Comm | 0.012731 | 0.012731 | 0.012731 | 0.0 | 2.87 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.09 Other | | 0.0339 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 388616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388616 -524.33106 -524.33106 -169.85931 -142.58859 -78.821174 -288.16817 -524.33106 0 388700 -524.33188 -524.33188 9.1981321 4.3894646 13.098547 10.106384 -524.33188 0 388800 -524.33189 -524.33189 -0.16323582 0.14486967 -0.61792223 -0.01665489 -524.33189 0 388900 -524.33189 -524.33189 -0.051062907 0.46994375 -0.39637262 -0.22675985 -524.33189 0 389000 -524.33189 -524.33189 0.0062285993 0.0043638308 0.003279926 0.011042041 -524.33189 0 389017 -524.33189 -524.33189 -0.00078389399 0.0027564839 -0.0078223349 0.0027141691 -524.33189 0 Loop time of 0.346581 on 1 procs for 401 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 = -524.331056846 -524.33189278 -524.33189278 Force two-norm initial, final = 0.295188 7.13694e-06 Force max component initial, final = 0.229177 6.21977e-06 Final line search alpha, max atom move = 1 6.21977e-06 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29224 | 0.29224 | 0.29224 | 0.0 | 84.32 Neigh | 0.017051 | 0.017051 | 0.017051 | 0.0 | 4.92 Comm | 0.0099993 | 0.0099993 | 0.0099993 | 0.0 | 2.89 Output | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.01 Modify | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.09 Other | | 0.02694 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 389017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389017 -524.385 -524.385 -128.41648 45.327647 -84.573166 -346.00393 -524.385 0 389100 -524.38612 -524.38612 3.9822793 -8.5914808 27.011257 -6.4729381 -524.38612 0 389200 -524.38613 -524.38613 -1.738421 -5.3458472 -1.554564 1.6851481 -524.38613 0 389300 -524.38614 -524.38614 -0.52136073 0.43649314 -3.1286896 1.1281142 -524.38614 0 389400 -524.38614 -524.38614 -0.074235529 -0.156627 0.034961629 -0.10104122 -524.38614 0 389500 -524.38614 -524.38614 -0.00066779525 -0.00086661757 -0.0013863624 0.00024959426 -524.38614 0 389557 -524.38614 -524.38614 -0.00011477458 0.0029028393 -0.00046624203 -0.002780921 -524.38614 0 Loop time of 0.475886 on 1 procs for 540 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.385003905 -524.386135286 -524.386135286 Force two-norm initial, final = 0.324025 3.24701e-06 Force max component initial, final = 0.275122 2.30769e-06 Final line search alpha, max atom move = 1 2.30769e-06 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39537 | 0.39537 | 0.39537 | 0.0 | 83.08 Neigh | 0.029485 | 0.029485 | 0.029485 | 0.0 | 6.20 Comm | 0.013802 | 0.013802 | 0.013802 | 0.0 | 2.90 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.08 Other | | 0.03677 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 389557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389557 -524.45004 -524.45004 -135.74868 108.69877 -101.88365 -414.06116 -524.45004 0 389600 -524.4515 -524.4515 -6.3662265 -5.4742926 -33.933843 20.309456 -524.4515 0 389700 -524.45158 -524.45158 -2.6074871 -3.046725 -3.93201 -0.84372635 -524.45158 0 389800 -524.45158 -524.45158 -2.0236631 -4.1035162 -1.3304198 -0.63705342 -524.45158 0 389900 -524.45158 -524.45158 -0.67198923 -0.25977382 -0.77816902 -0.97802485 -524.45158 0 390000 -524.45158 -524.45158 -0.015077071 -0.09648362 0.022941809 0.028310598 -524.45158 0 390100 -524.45158 -524.45158 0.0028067762 -0.0038800879 0.0032535847 0.0090468319 -524.45158 0 390155 -524.45158 -524.45158 2.6631503e-05 7.4499421e-05 0.00023272965 -0.00022733456 -524.45158 0 Loop time of 0.506368 on 1 procs for 598 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 = -524.450042793 -524.451579715 -524.451579715 Force two-norm initial, final = 0.39045 5.56468e-07 Force max component initial, final = 0.329175 1.84982e-07 Final line search alpha, max atom move = 1 1.84982e-07 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43472 | 0.43472 | 0.43472 | 0.0 | 85.85 Neigh | 0.017692 | 0.017692 | 0.017692 | 0.0 | 3.49 Comm | 0.014049 | 0.014049 | 0.014049 | 0.0 | 2.77 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.09 Other | | 0.03939 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 390155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390155 -524.52448 -524.52448 -179.09677 88.960045 -129.78908 -496.46129 -524.52448 0 390200 -524.5262 -524.5262 13.575382 -11.021292 4.2442969 47.50314 -524.5262 0 390300 -524.52628 -524.52628 -3.3107279 -5.6021597 -5.6136388 1.2836148 -524.52628 0 390400 -524.52628 -524.52628 0.50745507 1.3370786 -0.6105071 0.79579369 -524.52628 0 390500 -524.52628 -524.52628 0.0076928466 0.56794563 0.59568368 -1.1405508 -524.52628 0 390564 -524.52628 -524.52628 -0.00042303829 -0.0047729466 0.00098382493 0.0025200068 -524.52628 0 Loop time of 0.358499 on 1 procs for 409 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 = -524.524476245 -524.526283064 -524.526283064 Force two-norm initial, final = 0.455012 1.09846e-05 Force max component initial, final = 0.394591 3.79253e-06 Final line search alpha, max atom move = 1 3.79253e-06 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29735 | 0.29735 | 0.29735 | 0.0 | 82.94 Neigh | 0.023167 | 0.023167 | 0.023167 | 0.0 | 6.46 Comm | 0.010476 | 0.010476 | 0.010476 | 0.0 | 2.92 Output | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.01 Modify | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.09 Other | | 0.02714 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 390564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390564 -524.60261 -524.60261 -134.93326 222.85782 -116.17218 -511.48543 -524.60261 0 390600 -524.60406 -524.60406 -2.812036 0.60759042 1.2953387 -10.339037 -524.60406 0 390700 -524.60418 -524.60418 -0.58740932 -3.7780144 1.8664115 0.14937493 -524.60418 0 390800 -524.60418 -524.60418 0.069923994 -0.89726927 2.1353697 -1.0283285 -524.60418 0 390900 -524.60418 -524.60418 0.069421057 0.065805664 0.47023282 -0.32777532 -524.60418 0 391000 -524.60418 -524.60418 0.0018915772 0.0013610664 -0.001641792 0.0059554573 -524.60418 0 391100 -524.60418 -524.60418 4.3260233e-05 3.4980122e-05 4.1960668e-05 5.2839909e-05 -524.60418 0 391200 -524.60418 -524.60418 7.2744365e-07 1.0368968e-06 1.1973927e-06 -5.1958535e-08 -524.60418 0 391300 -524.60418 -524.60418 2.3306824e-07 3.9586727e-07 1.3469692e-07 1.6864052e-07 -524.60418 0 391340 -524.60418 -524.60418 -7.8612345e-08 -1.366886e-07 -9.0563037e-08 -8.5854039e-09 -524.60418 0 Loop time of 0.66207 on 1 procs for 776 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.602606018 -524.604175926 -524.604175926 Force two-norm initial, final = 0.485875 1.32208e-10 Force max component initial, final = 0.406445 1.08586e-10 Final line search alpha, max atom move = 1 1.08586e-10 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56587 | 0.56587 | 0.56587 | 0.0 | 85.47 Neigh | 0.025138 | 0.025138 | 0.025138 | 0.0 | 3.80 Comm | 0.018554 | 0.018554 | 0.018554 | 0.0 | 2.80 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00058579 | 0.00058579 | 0.00058579 | 0.0 | 0.09 Other | | 0.05182 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 62 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 391340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391340 -524.67491 -524.67491 -100.22391 335.68614 -70.261 -566.09686 -524.67491 0 391400 -524.67626 -524.67626 24.409901 60.387142 2.0649271 10.777633 -524.67626 0 391500 -524.67634 -524.67634 9.3895854 16.773279 14.441654 -3.0461761 -524.67634 0 391600 -524.67635 -524.67635 3.232795 5.5947752 3.2502133 0.85339654 -524.67635 0 391700 -524.67635 -524.67635 -0.6033636 -0.97556875 -0.70541635 -0.12910568 -524.67635 0 391800 -524.67635 -524.67635 0.7571603 -0.90833912 1.9655672 1.2142528 -524.67635 0 391900 -524.67635 -524.67635 0.24508543 0.50784838 -0.36809817 0.59550609 -524.67635 0 392000 -524.67635 -524.67635 0.51765407 0.74988677 0.65603979 0.14703567 -524.67635 0 392100 -524.67635 -524.67635 0.0018846625 -0.0063692582 0.0086520362 0.0033712096 -524.67635 0 392101 -524.67635 -524.67635 -0.0079043922 -0.00032992058 -0.014225503 -0.0091577527 -524.67635 0 Loop time of 0.650734 on 1 procs for 761 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 = -524.674914027 -524.676352091 -524.676352091 Force two-norm initial, final = 0.54716 1.66127e-05 Force max component initial, final = 0.449767 1.1301e-05 Final line search alpha, max atom move = 1 1.1301e-05 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54778 | 0.54778 | 0.54778 | 0.0 | 84.18 Neigh | 0.032986 | 0.032986 | 0.032986 | 0.0 | 5.07 Comm | 0.018773 | 0.018773 | 0.018773 | 0.0 | 2.88 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.09 Other | | 0.05053 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 88 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 392101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392101 -524.73389 -524.73389 -147.58646 317.86521 -63.298964 -697.32561 -524.73389 0 392200 -524.73532 -524.73532 19.171512 40.03158 14.947935 2.5350207 -524.73532 0 392300 -524.73534 -524.73534 -1.892707 -2.976496 -7.750039 5.0484142 -524.73534 0 392400 -524.73534 -524.73534 -1.4699127 -4.4772157 1.7020152 -1.6345376 -524.73534 0 392500 -524.73534 -524.73534 0.016888144 -0.1771437 -0.054726614 0.28253475 -524.73534 0 392600 -524.73534 -524.73534 0.088805573 0.11559191 0.097034963 0.05378985 -524.73534 0 392700 -524.73534 -524.73534 -0.046960792 -0.027487983 -0.045729377 -0.067665016 -524.73534 0 392708 -524.73534 -524.73534 -0.051622724 -0.077591624 -0.032320419 -0.044956127 -524.73534 0 Loop time of 0.529707 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 = -524.733893067 -524.735341686 -524.735341686 Force two-norm initial, final = 0.623629 7.72776e-05 Force max component initial, final = 0.553939 6.16135e-05 Final line search alpha, max atom move = 1 6.16135e-05 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43569 | 0.43569 | 0.43569 | 0.0 | 82.25 Neigh | 0.03752 | 0.03752 | 0.03752 | 0.0 | 7.08 Comm | 0.015807 | 0.015807 | 0.015807 | 0.0 | 2.98 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.01 Modify | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.08 Other | | 0.04018 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 100 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 392708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392708 -524.77235 -524.77235 -160.51057 228.76949 -102.42505 -607.87617 -524.77235 0 392800 -524.77319 -524.77319 7.3533114 1.0688187 3.7882248 17.202891 -524.77319 0 392900 -524.7732 -524.7732 -0.24533269 -0.23764448 -0.32056777 -0.17778581 -524.7732 0 393000 -524.7732 -524.7732 0.067925621 0.03993154 0.31235834 -0.14851301 -524.7732 0 393100 -524.7732 -524.7732 -0.0069479661 -0.0049654624 -0.010852276 -0.00502616 -524.7732 0 393112 -524.7732 -524.7732 -0.012491857 -0.01244107 -0.005120313 -0.019914188 -524.7732 0 Loop time of 0.349963 on 1 procs for 404 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 = -524.772352104 -524.773203546 -524.773203546 Force two-norm initial, final = 0.528727 1.99506e-05 Force max component initial, final = 0.48279 1.58181e-05 Final line search alpha, max atom move = 1 1.58181e-05 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29148 | 0.29148 | 0.29148 | 0.0 | 83.29 Neigh | 0.02107 | 0.02107 | 0.02107 | 0.0 | 6.02 Comm | 0.010272 | 0.010272 | 0.010272 | 0.0 | 2.94 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.01 Modify | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.08 Other | | 0.0268 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 393112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393112 -524.78098 -524.78098 -119.03904 98.514068 -142.08275 -313.54843 -524.78098 0 393200 -524.78114 -524.78114 -0.071627763 -1.430505 -0.25770969 1.4733314 -524.78114 0 393300 -524.78114 -524.78114 -0.0055295098 0.052485809 -0.41509916 0.34602483 -524.78114 0 393400 -524.78114 -524.78114 -0.0034013771 0.0085236848 -0.025716703 0.0069888869 -524.78114 0 393413 -524.78114 -524.78114 0.0080730637 0.02621718 -0.034212669 0.032214679 -524.78114 0 Loop time of 0.259827 on 1 procs for 301 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.780982052 -524.781136109 -524.781136109 Force two-norm initial, final = 0.2856 4.28488e-05 Force max component initial, final = 0.248986 2.71667e-05 Final line search alpha, max atom move = 1 2.71667e-05 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21649 | 0.21649 | 0.21649 | 0.0 | 83.32 Neigh | 0.015214 | 0.015214 | 0.015214 | 0.0 | 5.86 Comm | 0.0076513 | 0.0076513 | 0.0076513 | 0.0 | 2.94 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.02 Modify | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.09 Other | | 0.0202 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 393413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393413 -524.75406 -524.75406 -7.3452782 4.8133321 -104.09725 77.248087 -524.75406 0 393500 -524.75426 -524.75426 0.44005425 -2.7103354 5.194358 -1.1638598 -524.75426 0 393600 -524.75426 -524.75426 -0.33031746 -0.78106663 -0.56867898 0.35879323 -524.75426 0 393700 -524.75426 -524.75426 0.18768566 0.264295 0.22147864 0.077283334 -524.75426 0 393793 -524.75426 -524.75426 0.0012867015 0.0044751201 -0.0033864369 0.0027714214 -524.75426 0 Loop time of 0.324706 on 1 procs for 380 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.754061198 -524.754257389 -524.754257389 Force two-norm initial, final = 0.128968 1.84337e-05 Force max component initial, final = 0.0826548 3.79923e-06 Final line search alpha, max atom move = 1 3.79923e-06 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27354 | 0.27354 | 0.27354 | 0.0 | 84.24 Neigh | 0.016041 | 0.016041 | 0.016041 | 0.0 | 4.94 Comm | 0.0094206 | 0.0094206 | 0.0094206 | 0.0 | 2.90 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.01 Modify | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.08 Other | | 0.0254 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 393793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393793 -524.69273 -524.69273 112.26434 -76.887679 -40.767081 454.44779 -524.69273 0 393800 -524.69353 -524.69353 -70.041266 -176.03963 -148.35214 114.26797 -524.69353 0 393900 -524.69389 -524.69389 6.2815611 22.435304 -6.9281245 3.3375034 -524.69389 0 394000 -524.69389 -524.69389 1.3857471 1.0334392 0.75141521 2.3723868 -524.69389 0 394062 -524.69389 -524.69389 0.015245099 0.032351625 -0.012111442 0.025495112 -524.69389 0 Loop time of 0.240784 on 1 procs for 269 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 = -524.692725182 -524.69389433 -524.69389433 Force two-norm initial, final = 0.400776 3.79274e-05 Force max component initial, final = 0.360845 2.56935e-05 Final line search alpha, max atom move = 1 2.56935e-05 Iterations, force evaluations = 269 538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19415 | 0.19415 | 0.19415 | 0.0 | 80.63 Neigh | 0.021116 | 0.021116 | 0.021116 | 0.0 | 8.77 Comm | 0.0073397 | 0.0073397 | 0.0073397 | 0.0 | 3.05 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.01 Modify | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.08 Other | | 0.01796 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 394062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394062 -524.60371 -524.60371 216.65321 -131.08924 23.480429 757.56843 -524.60371 0 394100 -524.60626 -524.60626 0.25079028 0.08325759 -5.7745097 6.443623 -524.60626 0 394200 -524.60639 -524.60639 3.2267944 -2.768689 9.3656243 3.0834481 -524.60639 0 394300 -524.60639 -524.60639 0.3106937 0.096904623 0.45140927 0.38376721 -524.60639 0 394376 -524.60639 -524.60639 -0.020937943 0.015142269 -0.025848395 -0.052107702 -524.60639 0 Loop time of 0.278326 on 1 procs for 314 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 = -524.603707297 -524.6063926 -524.6063926 Force two-norm initial, final = 0.652961 6.47032e-05 Force max component initial, final = 0.601609 4.13761e-05 Final line search alpha, max atom move = 1 4.13761e-05 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22732 | 0.22732 | 0.22732 | 0.0 | 81.67 Neigh | 0.021449 | 0.021449 | 0.021449 | 0.0 | 7.71 Comm | 0.0083222 | 0.0083222 | 0.0083222 | 0.0 | 2.99 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.01 Modify | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.08 Other | | 0.02097 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 394376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394376 -524.4973 -524.4973 317.44085 -122.29931 89.420027 985.20185 -524.4973 0 394400 -524.50112 -524.50112 125.96609 195.98078 79.089896 102.82759 -524.50112 0 394500 -524.50156 -524.50156 -4.3410027 -8.1752177 0.0040386293 -4.8518292 -524.50156 0 394600 -524.50156 -524.50156 0.58833408 -2.5019853 3.9444774 0.32251013 -524.50156 0 394700 -524.50157 -524.50157 -1.0536877 -1.0720809 0.23637277 -2.3253549 -524.50157 0 394800 -524.50157 -524.50157 -0.062804225 -0.075443255 -0.0048590887 -0.10811033 -524.50157 0 394822 -524.50157 -524.50157 0.01011952 0.0031572046 -0.076830142 0.1040315 -524.50157 0 Loop time of 0.385249 on 1 procs for 446 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.497297826 -524.501565258 -524.501565258 Force two-norm initial, final = 0.841057 0.000106179 Force max component initial, final = 0.782566 8.26268e-05 Final line search alpha, max atom move = 1 8.26268e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32151 | 0.32151 | 0.32151 | 0.0 | 83.45 Neigh | 0.022593 | 0.022593 | 0.022593 | 0.0 | 5.86 Comm | 0.01124 | 0.01124 | 0.01124 | 0.0 | 2.92 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.01 Modify | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 0.08 Other | | 0.02954 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 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 : 394822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394822 -524.38518 -524.38518 400.31778 -59.137391 140.01187 1120.0789 -524.38518 0 394900 -524.39038 -524.39038 -35.558076 15.555016 -164.7026 42.473355 -524.39038 0 395000 -524.39045 -524.39045 -0.29728027 0.10631097 -1.1310588 0.132907 -524.39045 0 395100 -524.39046 -524.39046 -0.1976142 -0.15562177 -0.69036389 0.25314307 -524.39046 0 395200 -524.39046 -524.39046 1.0880749 -0.0023464568 1.846481 1.4200901 -524.39046 0 395279 -524.39046 -524.39046 0.018712108 0.019683412 0.017316841 0.019136072 -524.39046 0 Loop time of 0.399415 on 1 procs for 457 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.385182164 -524.39045596 -524.39045596 Force two-norm initial, final = 0.95163 2.83928e-05 Force max component initial, final = 0.890008 1.56482e-05 Final line search alpha, max atom move = 1 1.56482e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33348 | 0.33348 | 0.33348 | 0.0 | 83.49 Neigh | 0.023484 | 0.023484 | 0.023484 | 0.0 | 5.88 Comm | 0.01159 | 0.01159 | 0.01159 | 0.0 | 2.90 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Modify | 0.00033545 | 0.00033545 | 0.00033545 | 0.0 | 0.08 Other | | 0.03048 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 61 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 395279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395279 -524.3455 -524.3455 232.93028 116.17709 -55.920651 638.53439 -524.3455 0 395300 -524.3465 -524.3465 25.519782 -42.893294 91.686594 27.766046 -524.3465 0 395400 -524.34678 -524.34678 -0.22394603 -0.18316874 -0.45194811 -0.036721224 -524.34678 0 395500 -524.34678 -524.34678 -1.6109116 -3.3155029 0.70211177 -2.2193437 -524.34678 0 395600 -524.34678 -524.34678 -0.34647518 -0.10619509 -0.50769289 -0.42553757 -524.34678 0 395700 -524.34678 -524.34678 -0.0050245428 -0.022660587 -0.018463459 0.026050418 -524.34678 0 395734 -524.34678 -524.34678 -0.10898339 -0.098914301 -0.11080046 -0.11723541 -524.34678 0 Loop time of 0.397151 on 1 procs for 455 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.345504102 -524.346777106 -524.346777106 Force two-norm initial, final = 0.53528 0.000150671 Force max component initial, final = 0.507574 9.31891e-05 Final line search alpha, max atom move = 1 9.31891e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33116 | 0.33116 | 0.33116 | 0.0 | 83.38 Neigh | 0.023791 | 0.023791 | 0.023791 | 0.0 | 5.99 Comm | 0.011568 | 0.011568 | 0.011568 | 0.0 | 2.91 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.09 Other | | 0.03023 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 395734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395734 -524.23164 -524.23164 331.9941 -107.05925 78.781728 1024.2598 -524.23164 0 395800 -524.23638 -524.23638 -2.0671192 2.0068447 4.5934901 -12.801692 -524.23638 0 395900 -524.23647 -524.23647 0.32426012 0.60448563 0.53078531 -0.16249057 -524.23647 0 396000 -524.23647 -524.23647 3.1933718 3.4467687 3.4050845 2.7282624 -524.23647 0 396100 -524.23647 -524.23647 -0.1197632 0.3344928 -0.69736355 0.0035811435 -524.23647 0 396200 -524.23647 -524.23647 2.0901627e-05 -0.00016335275 -0.00011590609 0.00034196372 -524.23647 0 396300 -524.23647 -524.23647 4.1562249e-06 2.2078891e-05 1.8216614e-06 -1.1431878e-05 -524.23647 0 396400 -524.23647 -524.23647 2.2203076e-07 -1.0898511e-07 2.3900206e-07 5.3607533e-07 -524.23647 0 396441 -524.23647 -524.23647 -4.4151418e-08 -6.7864581e-08 -2.0678929e-08 -4.3910745e-08 -524.23647 0 Loop time of 0.61656 on 1 procs for 707 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.231642142 -524.236468649 -524.236468649 Force two-norm initial, final = 0.878462 6.6727e-11 Force max component initial, final = 0.814385 5.39825e-11 Final line search alpha, max atom move = 1 5.39825e-11 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52216 | 0.52216 | 0.52216 | 0.0 | 84.69 Neigh | 0.029245 | 0.029245 | 0.029245 | 0.0 | 4.74 Comm | 0.017406 | 0.017406 | 0.017406 | 0.0 | 2.82 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.09 Other | | 0.04712 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 396441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396441 -524.12649 -524.12649 238.33657 -235.32906 35.20519 915.13358 -524.12649 0 396500 -524.13028 -524.13028 16.690117 4.3870436 24.492239 21.191068 -524.13028 0 396600 -524.13033 -524.13033 -0.60337281 -1.6440583 0.28033473 -0.44639491 -524.13033 0 396700 -524.13033 -524.13033 0.029503453 0.24596445 0.044623108 -0.2020772 -524.13033 0 396800 -524.13033 -524.13033 7.6108763e-07 7.6750465e-05 -0.00046828936 0.00039382215 -524.13033 0 396833 -524.13033 -524.13033 -3.7425663e-05 0.001967489 -0.0019998124 -7.9953581e-05 -524.13033 0 Loop time of 0.352983 on 1 procs for 392 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.126492497 -524.130334632 -524.130334632 Force two-norm initial, final = 0.802287 2.2943e-06 Force max component initial, final = 0.727874 1.591e-06 Final line search alpha, max atom move = 1 1.591e-06 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28821 | 0.28821 | 0.28821 | 0.0 | 81.65 Neigh | 0.027899 | 0.027899 | 0.027899 | 0.0 | 7.90 Comm | 0.010428 | 0.010428 | 0.010428 | 0.0 | 2.95 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.01 Modify | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.08 Other | | 0.02611 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 396833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396833 -524.0288 -524.0288 221.06852 -172.61908 -2.8821211 838.70676 -524.0288 0 396900 -524.03201 -524.03201 13.050643 17.020836 9.2285794 12.902514 -524.03201 0 397000 -524.03206 -524.03206 1.2582154 1.3019057 2.2656181 0.20712223 -524.03206 0 397100 -524.03206 -524.03206 -0.42708803 -1.3815113 0.37512857 -0.27488137 -524.03206 0 397200 -524.03206 -524.03206 -0.025884392 -0.090592722 -0.11069205 0.12363159 -524.03206 0 397300 -524.03206 -524.03206 0.0079191116 0.0088902369 0.012331613 0.0025354845 -524.03206 0 397400 -524.03206 -524.03206 0.00017650127 0.00016164388 0.00013812955 0.00022973038 -524.03206 0 397409 -524.03206 -524.03206 -0.00083246075 -0.00044575486 -0.0013120608 -0.00073956656 -524.03206 0 Loop time of 0.495991 on 1 procs for 576 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.028797279 -524.0320634 -524.0320634 Force two-norm initial, final = 0.726489 1.25638e-06 Force max component initial, final = 0.667274 1.04416e-06 Final line search alpha, max atom move = 1 1.04416e-06 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42352 | 0.42352 | 0.42352 | 0.0 | 85.39 Neigh | 0.019569 | 0.019569 | 0.019569 | 0.0 | 3.95 Comm | 0.013903 | 0.013903 | 0.013903 | 0.0 | 2.80 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00043321 | 0.00043321 | 0.00043321 | 0.0 | 0.09 Other | | 0.0385 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 397409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397409 -523.94513 -523.94513 214.10173 -38.234831 -62.920876 743.4609 -523.94513 0 397500 -523.94771 -523.94771 -5.5868371 -49.709831 -33.782992 66.732312 -523.94771 0 397600 -523.94772 -523.94772 4.5021051 1.9707354 6.6244162 4.9111636 -523.94772 0 397700 -523.94772 -523.94772 0.055637212 -0.28728217 0.021529294 0.43266452 -523.94772 0 397800 -523.94772 -523.94772 -0.099159894 -0.081017173 -0.11099938 -0.10546313 -523.94772 0 397900 -523.94772 -523.94772 1.0819811e-05 6.5537189e-05 -0.0002368837 0.00020380594 -523.94772 0 397904 -523.94772 -523.94772 6.0187483e-06 -0.00013061017 0.00031982187 -0.00017115546 -523.94772 0 Loop time of 0.445208 on 1 procs for 495 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.94512997 -523.947722683 -523.947722683 Force two-norm initial, final = 0.633343 4.90185e-07 Force max component initial, final = 0.591664 2.54603e-07 Final line search alpha, max atom move = 1 2.54603e-07 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36559 | 0.36559 | 0.36559 | 0.0 | 82.12 Neigh | 0.032612 | 0.032612 | 0.032612 | 0.0 | 7.33 Comm | 0.013174 | 0.013174 | 0.013174 | 0.0 | 2.96 Output | 6.4373e-05 | 6.4373e-05 | 6.4373e-05 | 0.0 | 0.01 Modify | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 0.08 Other | | 0.03341 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 397904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397904 -523.8811 -523.8811 231.02183 147.05931 -98.887296 644.89347 -523.8811 0 398000 -523.88303 -523.88303 19.446194 16.750954 -6.9896441 48.577273 -523.88303 0 398100 -523.88305 -523.88305 3.2899181 3.6600624 1.5631166 4.6465752 -523.88305 0 398200 -523.88305 -523.88305 0.56724904 0.27777478 -0.013937027 1.4379094 -523.88305 0 398300 -523.88305 -523.88305 1.625098 1.532711 3.8535589 -0.51097601 -523.88305 0 398400 -523.88305 -523.88305 0.10284617 0.037143952 0.22723053 0.044164011 -523.88305 0 398500 -523.88305 -523.88305 0.0060597592 0.0044290089 0.0083548693 0.0053953995 -523.88305 0 398561 -523.88305 -523.88305 -0.00013768872 0.00023794683 -0.001548362 0.00089734902 -523.88305 0 Loop time of 0.574237 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 = -523.88109764 -523.883052676 -523.883052676 Force two-norm initial, final = 0.562577 1.44709e-06 Force max component initial, final = 0.513369 1.23302e-06 Final line search alpha, max atom move = 1 1.23302e-06 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48202 | 0.48202 | 0.48202 | 0.0 | 83.94 Neigh | 0.031899 | 0.031899 | 0.031899 | 0.0 | 5.55 Comm | 0.016357 | 0.016357 | 0.016357 | 0.0 | 2.85 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00048757 | 0.00048757 | 0.00048757 | 0.0 | 0.08 Other | | 0.04341 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 398561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398561 -523.83978 -523.83978 196.78999 188.13932 -98.842074 501.07274 -523.83978 0 398600 -523.84077 -523.84077 23.499815 119.70726 9.4637861 -58.671602 -523.84077 0 398700 -523.84092 -523.84092 -3.7799176 -4.7464924 -4.5333221 -2.0599385 -523.84092 0 398800 -523.84092 -523.84092 1.3571024 0.36361291 1.3649443 2.34275 -523.84092 0 398900 -523.84092 -523.84092 0.39477492 -0.11572998 0.15126232 1.1487924 -523.84092 0 399000 -523.84092 -523.84092 -0.013797646 -0.017639506 -0.020048989 -0.0037044435 -523.84092 0 399018 -523.84092 -523.84092 -0.00069271201 -0.0016182195 -0.00010199599 -0.00035792056 -523.84092 0 Loop time of 0.411336 on 1 procs for 457 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.83977526 -523.840921229 -523.840921229 Force two-norm initial, final = 0.453279 2.35416e-06 Force max component initial, final = 0.398998 1.28878e-06 Final line search alpha, max atom move = 1 1.28878e-06 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33646 | 0.33646 | 0.33646 | 0.0 | 81.80 Neigh | 0.031967 | 0.031967 | 0.031967 | 0.0 | 7.77 Comm | 0.01212 | 0.01212 | 0.01212 | 0.0 | 2.95 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.01 Modify | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.09 Other | | 0.03037 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 399018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399018 -523.81755 -523.81755 59.241432 -34.575687 -75.943014 288.243 -523.81755 0 399100 -523.81788 -523.81788 -1.1807183 19.424877 -36.887703 13.920671 -523.81788 0 399200 -523.81789 -523.81789 -1.8871524 -2.143068 1.2788933 -4.7972824 -523.81789 0 399300 -523.81789 -523.81789 -0.045875855 -0.14906349 0.054181672 -0.042745745 -523.81789 0 399400 -523.81789 -523.81789 0.0016920708 -0.034496451 0.002625051 0.036947612 -523.81789 0 399417 -523.81789 -523.81789 -0.042541645 -0.054948533 -0.06234875 -0.010327652 -523.81789 0 Loop time of 0.353103 on 1 procs for 399 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.817554631 -523.817892731 -523.817892731 Force two-norm initial, final = 0.248177 6.69799e-05 Force max component initial, final = 0.229581 4.96669e-05 Final line search alpha, max atom move = 1 4.96669e-05 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29286 | 0.29286 | 0.29286 | 0.0 | 82.94 Neigh | 0.023208 | 0.023208 | 0.023208 | 0.0 | 6.57 Comm | 0.010263 | 0.010263 | 0.010263 | 0.0 | 2.91 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.07 Other | | 0.02645 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 399417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399417 -523.81069 -523.81069 38.538152 -7.1163827 -37.225013 159.95585 -523.81069 0 399500 -523.81076 -523.81076 -2.5361505 2.4578205 -5.5516327 -4.5146393 -523.81076 0 399600 -523.81076 -523.81076 0.31339666 0.52289349 0.19995385 0.21734264 -523.81076 0 399700 -523.81076 -523.81076 0.093289792 -0.45215134 0.52416006 0.20786066 -523.81076 0 399800 -523.81076 -523.81076 0.023382766 -0.024572759 0.30709136 -0.2123703 -523.81076 0 399846 -523.81076 -523.81076 0.00092255406 -0.0025434888 0.0063086436 -0.00099749259 -523.81076 0 Loop time of 0.367078 on 1 procs for 429 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 = -523.81068796 -523.810759436 -523.810759436 Force two-norm initial, final = 0.13306 7.44606e-06 Force max component initial, final = 0.127417 5.02571e-06 Final line search alpha, max atom move = 1 5.02571e-06 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31827 | 0.31827 | 0.31827 | 0.0 | 86.70 Neigh | 0.010118 | 0.010118 | 0.010118 | 0.0 | 2.76 Comm | 0.0098972 | 0.0098972 | 0.0098972 | 0.0 | 2.70 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.09 Other | | 0.02841 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 399846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399846 -523.81946 -523.81946 47.060096 84.577662 6.500233 50.102393 -523.81946 0 399900 -523.81947 -523.81947 -0.60745903 -1.5910693 1.3076713 -1.5389791 -523.81947 0 399991 -523.81947 -523.81947 -0.056278078 -0.077338478 -0.010148667 -0.08134709 -523.81947 0 Loop time of 0.121347 on 1 procs for 145 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.819461485 -523.819472711 -523.819472711 Force two-norm initial, final = 0.0805613 9.48141e-05 Force max component initial, final = 0.0673766 6.48038e-05 Final line search alpha, max atom move = 1 6.48038e-05 Iterations, force evaluations = 145 290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1077 | 0.1077 | 0.1077 | 0.0 | 88.75 Neigh | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.67 Comm | 0.0031288 | 0.0031288 | 0.0031288 | 0.0 | 2.58 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.01 Modify | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.09 Other | | 0.009599 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 399991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399991 -523.84415 -523.84415 6.7851576 78.504304 42.96265 -101.11148 -523.84415 0 400000 -523.8443 -523.8443 -54.569413 -144.37367 -34.785851 15.451287 -523.8443 0 400100 -523.84434 -523.84434 4.9063374 4.869746 6.261576 3.5876901 -523.84434 0 400200 -523.84434 -523.84434 -0.55622809 -2.6661758 -0.75763054 1.7551221 -523.84434 0 400300 -523.84434 -523.84434 -0.08348745 -0.30036888 0.17542344 -0.12551691 -523.84434 0 400400 -523.84434 -523.84434 -0.066090877 -0.084646015 -0.059117987 -0.054508629 -523.84434 0 400452 -523.84434 -523.84434 -0.00037147637 0.0040621404 -0.0051756367 -9.3280354e-07 -523.84434 0 Loop time of 0.394968 on 1 procs for 461 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 = -523.84415297 -523.844337091 -523.844337091 Force two-norm initial, final = 0.124145 5.28883e-06 Force max component initial, final = 0.0805498 4.12286e-06 Final line search alpha, max atom move = 1 4.12286e-06 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34097 | 0.34097 | 0.34097 | 0.0 | 86.33 Neigh | 0.01242 | 0.01242 | 0.01242 | 0.0 | 3.14 Comm | 0.010712 | 0.010712 | 0.010712 | 0.0 | 2.71 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00035071 | 0.00035071 | 0.00035071 | 0.0 | 0.09 Other | | 0.03045 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 400452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400452 -523.88822 -523.88822 -143.18971 -140.20742 57.472424 -346.83413 -523.88822 0 400500 -523.88915 -523.88915 -31.713756 -43.210374 -27.786419 -24.144475 -523.88915 0 400600 -523.88921 -523.88921 -1.3599111 3.6128076 -10.749763 3.0572222 -523.88921 0 400700 -523.88921 -523.88921 -0.45318696 -0.58257122 -0.47174534 -0.30524432 -523.88921 0 400800 -523.88921 -523.88921 0.00048701187 0.0066316812 0.00364769 -0.0088183355 -523.88921 0 400885 -523.88921 -523.88921 -6.5637003e-07 3.6571556e-06 8.4475087e-06 -1.4073774e-05 -523.88921 0 Loop time of 0.385965 on 1 procs for 433 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 = -523.888224541 -523.889207486 -523.889207486 Force two-norm initial, final = 0.326606 4.63599e-08 Force max component initial, final = 0.276286 1.14837e-08 Final line search alpha, max atom move = 1 1.14837e-08 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32107 | 0.32107 | 0.32107 | 0.0 | 83.19 Neigh | 0.024244 | 0.024244 | 0.024244 | 0.0 | 6.28 Comm | 0.011135 | 0.011135 | 0.011135 | 0.0 | 2.88 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.08 Other | | 0.02915 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 400885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400885 -523.95494 -523.95494 -198.41317 -100.55836 41.423033 -536.1042 -523.95494 0 400900 -523.95639 -523.95639 -85.107986 45.639574 -173.76903 -127.1945 -523.95639 0 401000 -523.95683 -523.95683 -3.7520575 -5.2464305 -7.3863412 1.3765991 -523.95683 0 401100 -523.95684 -523.95684 0.058117868 -0.17936903 0.54348991 -0.18976728 -523.95684 0 401200 -523.95684 -523.95684 -0.013739497 0.038017911 0.0059034284 -0.085139832 -523.95684 0 401222 -523.95684 -523.95684 0.0087302118 0.0041559846 0.011148397 0.010886253 -523.95684 0 Loop time of 0.309917 on 1 procs for 337 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 = -523.954937947 -523.956844082 -523.956844082 Force two-norm initial, final = 0.468806 1.65236e-05 Force max component initial, final = 0.426956 8.87556e-06 Final line search alpha, max atom move = 1 8.87556e-06 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25104 | 0.25104 | 0.25104 | 0.0 | 81.00 Neigh | 0.026299 | 0.026299 | 0.026299 | 0.0 | 8.49 Comm | 0.0092945 | 0.0092945 | 0.0092945 | 0.0 | 3.00 Output | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.02 Modify | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.08 Other | | 0.02297 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 67 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 401222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401222 -524.04124 -524.04124 -213.08331 58.43493 -8.1845734 -689.50028 -524.04124 0 401300 -524.04386 -524.04386 -108.14758 -82.509545 -97.745529 -144.18766 -524.04386 0 401400 -524.04397 -524.04397 -8.30967 -14.106579 3.7840327 -14.606464 -524.04397 0 401500 -524.04397 -524.04397 -0.76334991 -1.5953355 -0.8892424 0.19452815 -524.04397 0 401600 -524.04397 -524.04397 -0.50522537 -1.3152979 -0.25626261 0.055884427 -524.04397 0 401700 -524.04397 -524.04397 0.011669016 0.012342955 0.041608373 -0.018944281 -524.04397 0 401712 -524.04397 -524.04397 0.009239776 -0.000736331 0.028253667 0.00020199178 -524.04397 0 Loop time of 0.460685 on 1 procs for 490 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 = -524.041244109 -524.043967873 -524.043967873 Force two-norm initial, final = 0.589694 2.39047e-05 Force max component initial, final = 0.548952 2.24871e-05 Final line search alpha, max atom move = 1 2.24871e-05 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36292 | 0.36292 | 0.36292 | 0.0 | 78.78 Neigh | 0.050496 | 0.050496 | 0.050496 | 0.0 | 10.96 Comm | 0.0142 | 0.0142 | 0.0142 | 0.0 | 3.08 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.0003686 | 0.0003686 | 0.0003686 | 0.0 | 0.08 Other | | 0.03263 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 130 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 : 401712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401712 -524.14133 -524.14133 -240.23352 173.84261 -56.877196 -837.66597 -524.14133 0 401800 -524.1448 -524.1448 8.2304509 -40.854921 19.839538 45.706736 -524.1448 0 401900 -524.14487 -524.14487 -0.42315027 -1.1031628 -0.20929697 0.043009012 -524.14487 0 402000 -524.14487 -524.14487 0.046124057 0.13127355 -0.5221655 0.52926412 -524.14487 0 402041 -524.14487 -524.14487 -0.010288542 -0.075459744 0.057628175 -0.013034057 -524.14487 0 Loop time of 0.305776 on 1 procs for 329 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 = -524.14133122 -524.144874441 -524.144874441 Force two-norm initial, final = 0.724471 8.1837e-05 Force max component initial, final = 0.666702 6.0033e-05 Final line search alpha, max atom move = 1 6.0033e-05 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24523 | 0.24523 | 0.24523 | 0.0 | 80.20 Neigh | 0.029066 | 0.029066 | 0.029066 | 0.0 | 9.51 Comm | 0.0091975 | 0.0091975 | 0.0091975 | 0.0 | 3.01 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.01 Modify | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.08 Other | | 0.02202 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 75 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 : 402041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402041 -524.24942 -524.24942 -269.94028 224.06501 -67.419478 -966.46637 -524.24942 0 402100 -524.25335 -524.25335 -25.62877 72.933735 -26.57155 -123.2485 -524.25335 0 402200 -524.25366 -524.25366 -2.4246849 -2.7804939 -3.322893 -1.1706678 -524.25366 0 402300 -524.25367 -524.25367 5.5050141 6.0090301 6.7768518 3.7291603 -524.25367 0 402390 -524.25367 -524.25367 0.00011495037 0.0011183432 -0.0043252649 0.0035517728 -524.25367 0 Loop time of 0.333956 on 1 procs for 349 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 = -524.249419877 -524.253668889 -524.253668889 Force two-norm initial, final = 0.835661 1.17468e-05 Force max component initial, final = 0.768965 3.4404e-06 Final line search alpha, max atom move = 1 3.4404e-06 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25955 | 0.25955 | 0.25955 | 0.0 | 77.72 Neigh | 0.040305 | 0.040305 | 0.040305 | 0.0 | 12.07 Comm | 0.010443 | 0.010443 | 0.010443 | 0.0 | 3.13 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.01 Modify | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.08 Other | | 0.02336 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 103 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 : 402390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402390 -524.36189 -524.36189 -397.76729 51.478233 -112.58649 -1132.1936 -524.36189 0 402400 -524.36592 -524.36592 -57.024514 -227.81778 18.114087 38.630154 -524.36592 0 402500 -524.36721 -524.36721 -23.271002 -23.979411 -19.210578 -26.623017 -524.36721 0 402600 -524.36724 -524.36724 -2.009345 -2.9904105 0.3234886 -3.3611131 -524.36724 0 402700 -524.36724 -524.36724 0.81648033 -0.35118287 2.6914969 0.10912698 -524.36724 0 402800 -524.36724 -524.36724 -0.13745424 -0.029594815 -0.16115911 -0.22160879 -524.36724 0 402817 -524.36724 -524.36724 0.035883996 0.019484015 0.10673871 -0.018570736 -524.36724 0 Loop time of 0.393919 on 1 procs for 427 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 = -524.361887369 -524.367238436 -524.367238436 Force two-norm initial, final = 0.954847 0.000102921 Force max component initial, final = 0.90053 8.4867e-05 Final line search alpha, max atom move = 1 8.4867e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31673 | 0.31673 | 0.31673 | 0.0 | 80.41 Neigh | 0.036586 | 0.036586 | 0.036586 | 0.0 | 9.29 Comm | 0.011862 | 0.011862 | 0.011862 | 0.0 | 3.01 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00029039 | 0.00029039 | 0.00029039 | 0.0 | 0.07 Other | | 0.02839 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 402817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402817 -524.47842 -524.47842 -520.64468 -68.025871 -106.46509 -1387.4431 -524.47842 0 402900 -524.48533 -524.48533 -137.68249 -157.01545 -215.44956 -40.582471 -524.48533 0 403000 -524.48564 -524.48564 -2.8328728 -3.4608132 -1.3312535 -3.7065518 -524.48564 0 403100 -524.48564 -524.48564 -1.8048715 -0.99749747 0.27630298 -4.6934202 -524.48564 0 403200 -524.48564 -524.48564 -0.5070704 -0.086001047 2.6507007 -4.0859108 -524.48564 0 403300 -524.48564 -524.48564 -0.74550076 -0.88304558 -0.79500756 -0.55844915 -524.48564 0 403400 -524.48564 -524.48564 -0.031572748 -0.041544224 -0.019119457 -0.034054563 -524.48564 0 403437 -524.48564 -524.48564 0.00039747866 -0.00041165132 0.00071967094 0.00088441636 -524.48564 0 Loop time of 0.561763 on 1 procs for 620 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.478418737 -524.485644226 -524.485644226 Force two-norm initial, final = 1.1544 2.14792e-06 Force max component initial, final = 1.1031 7.03221e-07 Final line search alpha, max atom move = 1 7.03221e-07 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46042 | 0.46042 | 0.46042 | 0.0 | 81.96 Neigh | 0.043044 | 0.043044 | 0.043044 | 0.0 | 7.66 Comm | 0.01645 | 0.01645 | 0.01645 | 0.0 | 2.93 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 0.09 Other | | 0.04127 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 113 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 : 403437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403437 -524.59778 -524.59778 -571.31446 -78.536463 -65.412231 -1569.9947 -524.59778 0 403500 -524.60512 -524.60512 149.83493 241.62368 58.173609 149.7075 -524.60512 0 403600 -524.60546 -524.60546 -8.3601419 -12.916076 -8.0145277 -4.1498218 -524.60546 0 403700 -524.60547 -524.60547 0.1971087 0.099530475 -0.29813129 0.78992693 -524.60547 0 403800 -524.60547 -524.60547 0.79520076 3.7675263 0.81243996 -2.194364 -524.60547 0 403900 -524.60547 -524.60547 0.0029316445 0.018812843 -0.012111654 0.0020937446 -524.60547 0 403915 -524.60547 -524.60547 -0.021359641 0.063629272 -0.0072728903 -0.12043531 -524.60547 0 Loop time of 0.426982 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 = -524.597775263 -524.605466758 -524.605466758 Force two-norm initial, final = 1.29146 0.000113606 Force max component initial, final = 1.24759 9.57165e-05 Final line search alpha, max atom move = 1 9.57165e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35427 | 0.35427 | 0.35427 | 0.0 | 82.97 Neigh | 0.028252 | 0.028252 | 0.028252 | 0.0 | 6.62 Comm | 0.012285 | 0.012285 | 0.012285 | 0.0 | 2.88 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.08 Other | | 0.03176 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 403915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403915 -524.70988 -524.70988 -461.28532 -26.01104 19.358752 -1377.2037 -524.70988 0 404000 -524.71524 -524.71524 1.2622242 120.80651 -67.02142 -49.998418 -524.71524 0 404100 -524.71533 -524.71533 -2.8384216 -2.3158775 -1.8734134 -4.325974 -524.71533 0 404200 -524.71533 -524.71533 -2.2996803 -2.0591524 -2.9563336 -1.8835549 -524.71533 0 404300 -524.71533 -524.71533 0.27871996 0.40289531 -0.32874989 0.76201446 -524.71533 0 404400 -524.71533 -524.71533 0.020420532 -0.70162654 0.86799575 -0.10510761 -524.71533 0 404500 -524.71533 -524.71533 -0.016411588 -0.011318593 -0.063929921 0.026013749 -524.71533 0 404546 -524.71533 -524.71533 -0.022654535 -0.014380349 -0.020880649 -0.032702606 -524.71533 0 Loop time of 0.564663 on 1 procs for 631 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.709877335 -524.715329052 -524.715329052 Force two-norm initial, final = 1.12988 4.06647e-05 Force max component initial, final = 1.09381 2.59774e-05 Final line search alpha, max atom move = 1 2.59774e-05 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46877 | 0.46877 | 0.46877 | 0.0 | 83.02 Neigh | 0.036374 | 0.036374 | 0.036374 | 0.0 | 6.44 Comm | 0.016328 | 0.016328 | 0.016328 | 0.0 | 2.89 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.02 Modify | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.08 Other | | 0.04264 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 404546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404546 -524.79856 -524.79856 -327.52667 -40.167392 89.37266 -1031.7853 -524.79856 0 404600 -524.80134 -524.80134 -23.902874 -20.374403 -7.3395404 -43.99468 -524.80134 0 404700 -524.80148 -524.80148 0.51342703 4.4495781 -7.4011687 4.4918717 -524.80148 0 404800 -524.80148 -524.80148 1.6012324 1.6573429 1.6157661 1.5305882 -524.80148 0 404900 -524.80148 -524.80148 0.016557469 0.025118255 0.0081175144 0.016436639 -524.80148 0 404979 -524.80148 -524.80148 0.0041338145 0.0038325565 0.006144729 0.002424158 -524.80148 0 Loop time of 0.394402 on 1 procs for 433 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 = -524.798563613 -524.80148262 -524.80148262 Force two-norm initial, final = 0.85048 1.00756e-05 Force max component initial, final = 0.819152 4.87691e-06 Final line search alpha, max atom move = 1 4.87691e-06 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3204 | 0.3204 | 0.3204 | 0.0 | 81.24 Neigh | 0.032655 | 0.032655 | 0.032655 | 0.0 | 8.28 Comm | 0.011752 | 0.011752 | 0.011752 | 0.0 | 2.98 Output | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.01 Modify | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.09 Other | | 0.0292 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 404979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404979 -524.85275 -524.85275 -217.10771 -126.92979 128.13273 -652.52606 -524.85275 0 405000 -524.85371 -524.85371 109.66387 21.238414 142.58772 165.16547 -524.85371 0 405100 -524.85387 -524.85387 0.31444418 0.4782611 0.47799906 -0.012927636 -524.85387 0 405200 -524.85387 -524.85387 -0.47763824 -0.94486098 0.63157369 -1.1196274 -524.85387 0 405300 -524.85387 -524.85387 -0.036480368 0.0091372892 -0.049009756 -0.069568638 -524.85387 0 405400 -524.85387 -524.85387 0.00067252925 0.00018431581 0.0014473633 0.00038590863 -524.85387 0 405500 -524.85387 -524.85387 -2.0244943e-05 -3.9586854e-05 -5.3016666e-05 3.186869e-05 -524.85387 0 405600 -524.85387 -524.85387 -9.5796439e-09 -1.3908642e-09 -1.5615798e-08 -1.1732269e-08 -524.85387 0 405634 -524.85387 -524.85387 1.158013e-08 2.8539857e-09 1.4330942e-08 1.7555464e-08 -524.85387 0 Loop time of 0.557986 on 1 procs for 655 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 = -524.852750625 -524.85386926 -524.85386926 Force two-norm initial, final = 0.554218 3.22303e-11 Force max component initial, final = 0.517922 1.39352e-11 Final line search alpha, max atom move = 1 1.39352e-11 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48506 | 0.48506 | 0.48506 | 0.0 | 86.93 Neigh | 0.013808 | 0.013808 | 0.013808 | 0.0 | 2.47 Comm | 0.01504 | 0.01504 | 0.01504 | 0.0 | 2.70 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.02 Modify | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.09 Other | | 0.0435 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 405634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405634 -524.86857 -524.86857 -185.66382 -325.44748 81.757325 -313.3013 -524.86857 0 405700 -524.86881 -524.86881 -4.4998539 -10.570111 -4.3844458 1.4549951 -524.86881 0 405800 -524.86882 -524.86882 -0.1409881 0.90782302 0.32828818 -1.6590755 -524.86882 0 405900 -524.86882 -524.86882 -0.035236642 -0.044862274 -0.035649377 -0.025198276 -524.86882 0 405988 -524.86882 -524.86882 -4.6630692e-07 1.4453206e-05 7.7510008e-07 -1.6627227e-05 -524.86882 0 Loop time of 0.30942 on 1 procs for 354 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 = -524.868569877 -524.868816669 -524.868816669 Force two-norm initial, final = 0.369395 3.17234e-07 Force max component initial, final = 0.258274 7.99223e-08 Final line search alpha, max atom move = 1 7.99223e-08 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26177 | 0.26177 | 0.26177 | 0.0 | 84.60 Neigh | 0.015244 | 0.015244 | 0.015244 | 0.0 | 4.93 Comm | 0.008785 | 0.008785 | 0.008785 | 0.0 | 2.84 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.01 Modify | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.07 Other | | 0.02336 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 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 : 405988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405988 -524.84867 -524.84867 -140.07811 -483.77158 50.346764 13.190487 -524.84867 0 406000 -524.84871 -524.84871 -8.1097978 -3.3688537 -16.441743 -4.518797 -524.84871 0 406100 -524.84871 -524.84871 0.27486383 -0.19683433 1.4490831 -0.42765734 -524.84871 0 406200 -524.84871 -524.84871 0.12351064 0.070155747 0.053379253 0.24699692 -524.84871 0 406300 -524.84871 -524.84871 -0.016849118 -0.041158966 -0.00063433576 -0.0087540529 -524.84871 0 406309 -524.84871 -524.84871 0.0087675863 0.012730948 0.062700201 -0.04912839 -524.84871 0 Loop time of 0.26805 on 1 procs for 321 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.848668925 -524.848713032 -524.848713032 Force two-norm initial, final = 0.3864 6.72669e-05 Force max component initial, final = 0.383874 4.97454e-05 Final line search alpha, max atom move = 1 4.97454e-05 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23731 | 0.23731 | 0.23731 | 0.0 | 88.53 Neigh | 0.0022969 | 0.0022969 | 0.0022969 | 0.0 | 0.86 Comm | 0.0070078 | 0.0070078 | 0.0070078 | 0.0 | 2.61 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.02 Modify | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.09 Other | | 0.02115 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 406309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406309 -524.79839 -524.79839 -30.696307 -517.21357 88.622368 336.50228 -524.79839 0 406400 -524.79883 -524.79883 -5.4836982 -2.5075404 -11.705357 -2.2381974 -524.79883 0 406500 -524.79883 -524.79883 -0.005720175 -0.048725002 0.033482067 -0.0019175899 -524.79883 0 406600 -524.79883 -524.79883 0.00060231219 -0.0017119002 0.0071828472 -0.0036640104 -524.79883 0 406700 -524.79883 -524.79883 0.00097281419 0.0037932538 0.0040031814 -0.0048779926 -524.79883 0 406771 -524.79883 -524.79883 -5.3458284e-08 3.9552545e-09 -1.9710561e-08 -1.4461954e-07 -524.79883 0 Loop time of 0.392706 on 1 procs for 462 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.798386846 -524.798831519 -524.798831519 Force two-norm initial, final = 0.503042 5.9412e-10 Force max component initial, final = 0.41038 1.58864e-10 Final line search alpha, max atom move = 1 1.58864e-10 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3394 | 0.3394 | 0.3394 | 0.0 | 86.43 Neigh | 0.011542 | 0.011542 | 0.011542 | 0.0 | 2.94 Comm | 0.010726 | 0.010726 | 0.010726 | 0.0 | 2.73 Output | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.01 Modify | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.09 Other | | 0.03063 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 406771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406771 -524.72578 -524.72578 104.11586 -452.37138 148.49164 616.22731 -524.72578 0 406800 -524.72695 -524.72695 11.45232 -4.6107914 27.287911 11.679841 -524.72695 0 406900 -524.72704 -524.72704 4.9401653 3.3937218 4.7480113 6.6787629 -524.72704 0 407000 -524.72704 -524.72704 -0.03346239 -1.2205678 -0.11686673 1.2370474 -524.72704 0 407100 -524.72704 -524.72704 0.54740127 -0.22471379 1.2981945 0.56872308 -524.72704 0 407200 -524.72704 -524.72704 -0.0083309102 0.023231615 -0.048182721 -4.1624841e-05 -524.72704 0 407256 -524.72704 -524.72704 -0.00017592491 0.0010182468 0.00080074434 -0.0023467659 -524.72704 0 Loop time of 0.420257 on 1 procs for 485 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.725778173 -524.727043069 -524.727043069 Force two-norm initial, final = 0.637727 2.35985e-06 Force max component initial, final = 0.488945 1.8618e-06 Final line search alpha, max atom move = 1 1.8618e-06 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.356 | 0.356 | 0.356 | 0.0 | 84.71 Neigh | 0.020007 | 0.020007 | 0.020007 | 0.0 | 4.76 Comm | 0.011832 | 0.011832 | 0.011832 | 0.0 | 2.82 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.01 Modify | 0.0003624 | 0.0003624 | 0.0003624 | 0.0 | 0.09 Other | | 0.032 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 52 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 407256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407256 -524.64143 -524.64143 243.69555 -298.17257 200.66101 828.5982 -524.64143 0 407300 -524.64348 -524.64348 94.115032 138.70831 22.264479 121.37231 -524.64348 0 407400 -524.64362 -524.64362 3.9261387 6.0405121 2.8598953 2.8780086 -524.64362 0 407500 -524.64362 -524.64362 -0.151674 -0.16631189 0.035168688 -0.32387881 -524.64362 0 407600 -524.64362 -524.64362 0.0063529967 0.061769592 -0.013710983 -0.028999619 -524.64362 0 407628 -524.64362 -524.64362 0.00028441245 -0.0049013484 0.0031160103 0.0026385754 -524.64362 0 Loop time of 0.328896 on 1 procs for 372 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.641427308 -524.643622737 -524.643622737 Force two-norm initial, final = 0.745827 8.9388e-06 Force max component initial, final = 0.657518 3.8908e-06 Final line search alpha, max atom move = 1 3.8908e-06 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27326 | 0.27326 | 0.27326 | 0.0 | 83.08 Neigh | 0.021168 | 0.021168 | 0.021168 | 0.0 | 6.44 Comm | 0.0094676 | 0.0094676 | 0.0094676 | 0.0 | 2.88 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.09 Other | | 0.02466 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 55 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 407628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407628 -524.55703 -524.55703 370.86342 -87.678352 231.71446 968.55414 -524.55703 0 407700 -524.5599 -524.5599 10.192117 31.962613 13.315193 -14.701454 -524.5599 0 407800 -524.55999 -524.55999 4.6445981 4.6847301 11.894267 -2.645203 -524.55999 0 407900 -524.55999 -524.55999 -0.50248864 -2.2108949 2.2093687 -1.5059397 -524.55999 0 408000 -524.55999 -524.55999 -1.4829752 -1.9556626 -1.5428008 -0.95046231 -524.55999 0 408100 -524.55999 -524.55999 0.0089722521 0.047690577 -0.033935981 0.01316216 -524.55999 0 Loop time of 0.429205 on 1 procs for 472 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.55702801 -524.559989188 -524.559989188 Force two-norm initial, final = 0.827148 5.46598e-05 Force max component initial, final = 0.768737 3.78664e-05 Final line search alpha, max atom move = 1 3.78664e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35008 | 0.35008 | 0.35008 | 0.0 | 81.57 Neigh | 0.033658 | 0.033658 | 0.033658 | 0.0 | 7.84 Comm | 0.012814 | 0.012814 | 0.012814 | 0.0 | 2.99 Output | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.01 Modify | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.09 Other | | 0.03222 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 408100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408100 -524.48238 -524.48238 412.23921 16.67217 215.01103 1005.0344 -524.48238 0 408200 -524.48549 -524.48549 1.416332 0.86164512 1.6057996 1.7815514 -524.48549 0 408300 -524.48549 -524.48549 -1.3239841 -2.9893114 -1.7176861 0.73504541 -524.48549 0 408400 -524.4855 -524.4855 -0.37215755 -0.036246803 -1.2747645 0.1945387 -524.4855 0 408500 -524.4855 -524.4855 0.01590491 0.19913204 -0.32416256 0.17274525 -524.4855 0 408555 -524.4855 -524.4855 0.0016962932 0.0046106728 0.0051445577 -0.004666351 -524.4855 0 Loop time of 0.402689 on 1 procs for 455 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 = -524.482381592 -524.485495165 -524.485495165 Force two-norm initial, final = 0.847826 1.00097e-05 Force max component initial, final = 0.797941 4.08589e-06 Final line search alpha, max atom move = 1 4.08589e-06 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33515 | 0.33515 | 0.33515 | 0.0 | 83.23 Neigh | 0.024933 | 0.024933 | 0.024933 | 0.0 | 6.19 Comm | 0.01166 | 0.01166 | 0.01166 | 0.0 | 2.90 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.01 Modify | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.09 Other | | 0.03053 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 408555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408555 -524.4213 -524.4213 376.89184 12.105966 162.62458 955.94499 -524.4213 0 408600 -524.42382 -524.42382 8.7055894 12.518499 59.163296 -45.565028 -524.42382 0 408700 -524.42399 -524.42399 -0.65525162 -0.62806942 -1.2764668 -0.061218641 -524.42399 0 408800 -524.42399 -524.42399 0.51732773 0.66157212 0.47961881 0.41079226 -524.42399 0 408900 -524.42399 -524.42399 1.2882745 2.8812231 0.58805751 0.39554289 -524.42399 0 409000 -524.42399 -524.42399 0.11822262 0.36839614 -0.11421726 0.10048897 -524.42399 0 409100 -524.42399 -524.42399 0.1710973 -0.081729325 0.51669151 0.078329713 -524.42399 0 409200 -524.42399 -524.42399 0.021663125 0.016011513 0.025005378 0.023972486 -524.42399 0 409274 -524.42399 -524.42399 -0.056302405 -0.052206016 -0.066944938 -0.049756261 -524.42399 0 Loop time of 0.6289 on 1 procs for 719 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.421301832 -524.423993357 -524.423993357 Force two-norm initial, final = 0.796128 7.95566e-05 Force max component initial, final = 0.759236 5.31884e-05 Final line search alpha, max atom move = 1 5.31884e-05 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53074 | 0.53074 | 0.53074 | 0.0 | 84.39 Neigh | 0.031149 | 0.031149 | 0.031149 | 0.0 | 4.95 Comm | 0.017887 | 0.017887 | 0.017887 | 0.0 | 2.84 Output | 8.75e-05 | 8.75e-05 | 8.75e-05 | 0.0 | 0.01 Modify | 0.00052857 | 0.00052857 | 0.00052857 | 0.0 | 0.08 Other | | 0.04851 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 409274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409274 -524.37712 -524.37712 412.00327 194.99232 137.23899 903.77851 -524.37712 0 409300 -524.37907 -524.37907 -26.082899 -29.902567 -33.953545 -14.392585 -524.37907 0 409400 -524.37941 -524.37941 -9.2904431 -12.601467 -4.6337923 -10.63607 -524.37941 0 409500 -524.37942 -524.37942 0.15581291 -0.084091236 1.3808254 -0.82929543 -524.37942 0 409600 -524.37942 -524.37942 0.027684229 0.014615856 0.032625515 0.035811317 -524.37942 0 409700 -524.37942 -524.37942 4.7788563e-06 -2.2221601e-05 -7.1071822e-06 4.3665352e-05 -524.37942 0 409800 -524.37942 -524.37942 3.1749097e-07 3.1055952e-07 3.2960936e-07 3.1230402e-07 -524.37942 0 409896 -524.37942 -524.37942 -2.4665356e-09 3.0206634e-08 -1.3942692e-07 1.0182068e-07 -524.37942 0 Loop time of 0.531376 on 1 procs for 622 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.377120882 -524.379415319 -524.379415319 Force two-norm initial, final = 0.763196 1.39794e-10 Force max component initial, final = 0.718054 1.10819e-10 Final line search alpha, max atom move = 1 1.10819e-10 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45671 | 0.45671 | 0.45671 | 0.0 | 85.95 Neigh | 0.018455 | 0.018455 | 0.018455 | 0.0 | 3.47 Comm | 0.014624 | 0.014624 | 0.014624 | 0.0 | 2.75 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.09 Other | | 0.04106 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 409896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409896 -524.3516 -524.3516 318.48913 126.65447 107.63032 721.18261 -524.3516 0 409900 -524.35184 -524.35184 -211.53148 -587.11166 -504.71272 457.22995 -524.35184 0 410000 -524.35285 -524.35285 -6.9956179 -4.4391107 -10.036945 -6.5107981 -524.35285 0 410100 -524.35286 -524.35286 -0.58860516 -0.7413829 -0.13487495 -0.88955763 -524.35286 0 410200 -524.35286 -524.35286 -0.35254529 -0.35784038 -0.58036458 -0.1194309 -524.35286 0 410300 -524.35286 -524.35286 0.2458386 0.24523833 0.34345855 0.14881891 -524.35286 0 410328 -524.35286 -524.35286 0.0028952929 0.010412299 -0.0074442648 0.0057178446 -524.35286 0 Loop time of 0.382967 on 1 procs for 432 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 = -524.351599102 -524.352856644 -524.352856644 Force two-norm initial, final = 0.600979 1.21856e-05 Force max component initial, final = 0.573182 8.27751e-06 Final line search alpha, max atom move = 1 8.27751e-06 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31889 | 0.31889 | 0.31889 | 0.0 | 83.27 Neigh | 0.023905 | 0.023905 | 0.023905 | 0.0 | 6.24 Comm | 0.011039 | 0.011039 | 0.011039 | 0.0 | 2.88 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.02 Modify | 0.0003264 | 0.0003264 | 0.0003264 | 0.0 | 0.09 Other | | 0.02874 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 410328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410328 -524.33911 -524.33911 146.6588 -38.558397 44.271465 434.26334 -524.33911 0 410400 -524.3395 -524.3395 -6.80765 -14.532062 0.83082819 -6.7217158 -524.3395 0 410500 -524.33952 -524.33952 -0.42839853 -0.6902823 -0.36129486 -0.23361844 -524.33952 0 410600 -524.33952 -524.33952 -0.30598396 -0.25215813 -0.083595113 -0.58219864 -524.33952 0 410700 -524.33952 -524.33952 -0.39502974 -0.38081186 -0.33457367 -0.4697037 -524.33952 0 410759 -524.33952 -524.33952 0.00048428623 0.0036261948 -0.002517469 0.00034413294 -524.33952 0 Loop time of 0.375553 on 1 procs for 431 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.339111707 -524.339519944 -524.339519944 Force two-norm initial, final = 0.353595 3.78983e-06 Force max component initial, final = 0.345237 2.88329e-06 Final line search alpha, max atom move = 1 2.88329e-06 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31682 | 0.31682 | 0.31682 | 0.0 | 84.36 Neigh | 0.019183 | 0.019183 | 0.019183 | 0.0 | 5.11 Comm | 0.010733 | 0.010733 | 0.010733 | 0.0 | 2.86 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.01 Modify | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.08 Other | | 0.02847 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 410759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410759 -524.33729 -524.33729 84.765505 34.701348 2.9319657 216.6632 -524.33729 0 410800 -524.33735 -524.33735 5.7260161 11.12833 3.3759341 2.6737843 -524.33735 0 410900 -524.33736 -524.33736 -2.7058909 -4.4255188 0.34887941 -4.0410331 -524.33736 0 411000 -524.33736 -524.33736 -2.0130398 -2.913443 -2.6054383 -0.52023823 -524.33736 0 411100 -524.33736 -524.33736 -0.44296054 -0.0087489368 0.13346112 -1.4535938 -524.33736 0 411200 -524.33736 -524.33736 0.17999577 0.28526798 0.15268484 0.10203448 -524.33736 0 411300 -524.33736 -524.33736 0.0017112985 -0.011750706 0.063884997 -0.047000395 -524.33736 0 411386 -524.33736 -524.33736 -0.00079553494 -0.0030070253 -0.00057535544 0.0011957759 -524.33736 0 Loop time of 0.518231 on 1 procs for 627 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 = -524.337288377 -524.337358504 -524.337358504 Force two-norm initial, final = 0.175514 4.03784e-06 Force max component initial, final = 0.172272 2.39108e-06 Final line search alpha, max atom move = 1 2.39108e-06 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45529 | 0.45529 | 0.45529 | 0.0 | 87.85 Neigh | 0.0069036 | 0.0069036 | 0.0069036 | 0.0 | 1.33 Comm | 0.013925 | 0.013925 | 0.013925 | 0.0 | 2.69 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.09 Other | | 0.04158 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 411386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411386 -524.34587 -524.34587 39.322784 95.581621 -31.585409 53.97214 -524.34587 0 411400 -524.3459 -524.3459 4.9545764 3.1599561 8.9220121 2.7817612 -524.3459 0 411500 -524.3459 -524.3459 -0.39297967 -0.30633119 -0.30698077 -0.56562705 -524.3459 0 411600 -524.3459 -524.3459 -0.20498472 -0.23671209 -0.045012084 -0.33322998 -524.3459 0 411649 -524.3459 -524.3459 0.0059128488 -0.001845921 0.0096459646 0.0099385029 -524.3459 0 Loop time of 0.214703 on 1 procs for 263 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 = -524.345866109 -524.345902172 -524.345902172 Force two-norm initial, final = 0.0973091 2.8991e-05 Force max component initial, final = 0.0760036 7.90282e-06 Final line search alpha, max atom move = 1 7.90282e-06 Iterations, force evaluations = 263 526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19065 | 0.19065 | 0.19065 | 0.0 | 88.80 Neigh | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.35 Comm | 0.0057104 | 0.0057104 | 0.0057104 | 0.0 | 2.66 Output | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.02 Modify | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.10 Other | | 0.01734 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 411649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411649 -524.36636 -524.36636 -88.588992 -74.917976 -66.232664 -124.61634 -524.36636 0 411700 -524.36665 -524.36665 -3.5048668 -24.864311 2.6064066 11.743304 -524.36665 0 411800 -524.36665 -524.36665 2.7691137 1.521819 1.9412808 4.8442413 -524.36665 0 411900 -524.36665 -524.36665 -0.71865302 0.62161264 -0.62180397 -2.1557677 -524.36665 0 412000 -524.36665 -524.36665 0.14354099 0.12594668 0.080548341 0.22412794 -524.36665 0 412100 -524.36665 -524.36665 0.012420558 0.016648375 0.01392133 0.0066919682 -524.36665 0 412106 -524.36665 -524.36665 0.0077509805 0.015109278 0.019501186 -0.011357522 -524.36665 0 Loop time of 0.387523 on 1 procs for 457 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.366355882 -524.366654702 -524.366654702 Force two-norm initial, final = 0.153893 2.16764e-05 Force max component initial, final = 0.0990926 1.55055e-05 Final line search alpha, max atom move = 1 1.55055e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33195 | 0.33195 | 0.33195 | 0.0 | 85.66 Neigh | 0.014109 | 0.014109 | 0.014109 | 0.0 | 3.64 Comm | 0.010815 | 0.010815 | 0.010815 | 0.0 | 2.79 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.02 Modify | 0.00036836 | 0.00036836 | 0.00036836 | 0.0 | 0.10 Other | | 0.03019 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 412106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412106 -524.40239 -524.40239 -160.39769 -133.49884 -88.932443 -258.76177 -524.40239 0 412200 -524.40315 -524.40315 10.994498 -10.679708 30.140936 13.522267 -524.40315 0 412300 -524.40315 -524.40315 -1.0715878 -0.86977649 -0.4821573 -1.8628295 -524.40315 0 412400 -524.40315 -524.40315 0.27847583 0.2933091 0.34139801 0.20072039 -524.40315 0 412500 -524.40315 -524.40315 0.00039987767 0.0055913221 0.00074729812 -0.0051389872 -524.40315 0 412600 -524.40315 -524.40315 1.8106582e-05 1.4430009e-05 1.7628432e-05 2.2261306e-05 -524.40315 0 412609 -524.40315 -524.40315 -4.7343171e-05 -5.5450243e-07 -3.8132452e-05 -0.00010334256 -524.40315 0 Loop time of 0.426931 on 1 procs for 503 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.402386718 -524.403150523 -524.403150523 Force two-norm initial, final = 0.274357 8.7951e-08 Force max component initial, final = 0.205742 8.21632e-08 Final line search alpha, max atom move = 1 8.21632e-08 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36569 | 0.36569 | 0.36569 | 0.0 | 85.66 Neigh | 0.014758 | 0.014758 | 0.014758 | 0.0 | 3.46 Comm | 0.012038 | 0.012038 | 0.012038 | 0.0 | 2.82 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00034046 | 0.00034046 | 0.00034046 | 0.0 | 0.08 Other | | 0.03404 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 412609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412609 -524.4526 -524.4526 -120.48041 39.423706 -95.559991 -305.30496 -524.4526 0 412700 -524.45361 -524.45361 -2.9218998 -5.8644777 -43.396228 40.495007 -524.45361 0 412800 -524.45364 -524.45364 3.7826988 -1.7663145 6.1724499 6.941961 -524.45364 0 412900 -524.45364 -524.45364 -0.47748361 -1.2093019 -0.57331059 0.35016165 -524.45364 0 413000 -524.45364 -524.45364 0.15751439 -1.2242666 1.0628286 0.63398119 -524.45364 0 413100 -524.45364 -524.45364 0.011196341 0.030614334 0.035570847 -0.032596158 -524.45364 0 413159 -524.45364 -524.45364 -0.0079399148 -0.012242772 -0.010361464 -0.001215509 -524.45364 0 Loop time of 0.503117 on 1 procs for 550 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 = -524.452602092 -524.453643124 -524.453643124 Force two-norm initial, final = 0.295925 2.00913e-05 Force max component initial, final = 0.242703 9.7305e-06 Final line search alpha, max atom move = 1 9.7305e-06 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3994 | 0.3994 | 0.3994 | 0.0 | 79.39 Neigh | 0.05039 | 0.05039 | 0.05039 | 0.0 | 10.02 Comm | 0.015693 | 0.015693 | 0.015693 | 0.0 | 3.12 Output | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.01 Modify | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.08 Other | | 0.03719 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 130 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 413159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413159 -524.51369 -524.51369 -173.61597 17.702651 -142.78006 -395.77052 -524.51369 0 413200 -524.51506 -524.51506 -3.0136726 -9.5185337 6.7633559 -6.2858398 -524.51506 0 413300 -524.51512 -524.51512 -5.4267531 -2.71278 -8.5458616 -5.0216176 -524.51512 0 413400 -524.51512 -524.51512 3.5888504 0.89234458 7.2121261 2.6620804 -524.51512 0 413500 -524.51512 -524.51512 -0.14693237 0.03003413 -0.41306355 -0.057767688 -524.51512 0 413568 -524.51512 -524.51512 -0.0088639922 0.013117093 -0.017704187 -0.022004883 -524.51512 0 Loop time of 0.347934 on 1 procs for 409 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.513691005 -524.515116532 -524.515116532 Force two-norm initial, final = 0.376092 2.73058e-05 Force max component initial, final = 0.314559 1.74894e-05 Final line search alpha, max atom move = 1 1.74894e-05 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29799 | 0.29799 | 0.29799 | 0.0 | 85.65 Neigh | 0.012621 | 0.012621 | 0.012621 | 0.0 | 3.63 Comm | 0.0097315 | 0.0097315 | 0.0097315 | 0.0 | 2.80 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.02 Modify | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.09 Other | | 0.02722 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 33 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 413568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413568 -524.58326 -524.58326 -181.1463 70.891679 -167.06738 -447.2632 -524.58326 0 413600 -524.58467 -524.58467 2.6642716 -35.302779 14.560525 28.735069 -524.58467 0 413700 -524.58476 -524.58476 3.1932476 -0.092196943 5.4947654 4.1771744 -524.58476 0 413800 -524.58476 -524.58476 0.52564338 1.2900005 2.2709343 -1.9840047 -524.58476 0 413900 -524.58476 -524.58476 -0.13012466 -0.230704 0.78753498 -0.94720496 -524.58476 0 414000 -524.58476 -524.58476 -0.00019284729 0.00044204697 -0.00084044143 -0.00018014741 -524.58476 0 414018 -524.58476 -524.58476 0.00044327418 0.00052376334 0.00037944953 0.00042660967 -524.58476 0 Loop time of 0.386775 on 1 procs for 450 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 = -524.583260823 -524.584763776 -524.584763776 Force two-norm initial, final = 0.422222 9.89364e-07 Force max component initial, final = 0.355412 4.16094e-07 Final line search alpha, max atom move = 1 4.16094e-07 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32625 | 0.32625 | 0.32625 | 0.0 | 84.35 Neigh | 0.019269 | 0.019269 | 0.019269 | 0.0 | 4.98 Comm | 0.011104 | 0.011104 | 0.011104 | 0.0 | 2.87 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.01 Modify | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.08 Other | | 0.02978 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 414018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414018 -524.65364 -524.65364 -90.431065 262.40522 -121.56524 -412.13318 -524.65364 0 414100 -524.65478 -524.65478 -8.534794 -4.6882547 -36.050964 15.134837 -524.65478 0 414200 -524.65482 -524.65482 0.34883456 0.3010878 0.1232293 0.62218659 -524.65482 0 414300 -524.65482 -524.65482 0.084776373 0.40760565 0.16017656 -0.3134531 -524.65482 0 414400 -524.65482 -524.65482 -0.10478408 -0.079192387 -0.12014735 -0.1150125 -524.65482 0 414494 -524.65482 -524.65482 -0.00024120227 0.0017476901 -0.0010008123 -0.0014704847 -524.65482 0 Loop time of 0.431457 on 1 procs for 476 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.653637338 -524.654824277 -524.654824277 Force two-norm initial, final = 0.42874 2.17917e-06 Force max component initial, final = 0.327432 1.38812e-06 Final line search alpha, max atom move = 1 1.38812e-06 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34476 | 0.34476 | 0.34476 | 0.0 | 79.91 Neigh | 0.041453 | 0.041453 | 0.041453 | 0.0 | 9.61 Comm | 0.01323 | 0.01323 | 0.01323 | 0.0 | 3.07 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.01 Modify | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.08 Other | | 0.03163 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 108 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 : 414494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414494 -524.71501 -524.71501 -56.446528 365.5791 -74.208805 -460.70988 -524.71501 0 414500 -524.7156 -524.7156 -142.36385 -143.53657 -88.496162 -195.05881 -524.7156 0 414600 -524.71598 -524.71598 -13.775397 -9.9532084 -20.531144 -10.841838 -524.71598 0 414700 -524.71598 -524.71598 0.085391514 0.36546252 0.11641146 -0.22569944 -524.71598 0 414800 -524.71598 -524.71598 0.56758345 1.8307801 -0.33007729 0.20204757 -524.71598 0 414900 -524.71598 -524.71598 -0.008330032 -0.0094162708 -0.0090936665 -0.0064801588 -524.71598 0 414939 -524.71598 -524.71598 0.00015777057 0.001117316 0.0012472927 -0.001891297 -524.71598 0 Loop time of 0.385789 on 1 procs for 445 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.715014196 -524.715983117 -524.715983117 Force two-norm initial, final = 0.486842 2.65568e-06 Force max component initial, final = 0.365973 1.50256e-06 Final line search alpha, max atom move = 1 1.50256e-06 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31983 | 0.31983 | 0.31983 | 0.0 | 82.90 Neigh | 0.024543 | 0.024543 | 0.024543 | 0.0 | 6.36 Comm | 0.011429 | 0.011429 | 0.011429 | 0.0 | 2.96 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.08 Other | | 0.0296 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 414939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414939 -524.7602 -524.7602 -79.752815 359.52788 -43.270854 -555.51548 -524.7602 0 415000 -524.76099 -524.76099 45.937982 92.781032 -3.1021394 48.135052 -524.76099 0 415100 -524.76106 -524.76106 9.0546443 14.443428 3.6986143 9.0218911 -524.76106 0 415200 -524.76106 -524.76106 0.044419484 0.6169817 -1.1055986 0.62187531 -524.76106 0 415300 -524.76106 -524.76106 0.011024435 0.025748949 -0.011906143 0.019230498 -524.76106 0 415398 -524.76106 -524.76106 -0.0049213681 -0.0061051692 -0.0043762046 -0.0042827305 -524.76106 0 Loop time of 0.411703 on 1 procs for 459 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 = -524.760201827 -524.761057967 -524.761057967 Force two-norm initial, final = 0.534318 7.00448e-06 Force max component initial, final = 0.441232 4.84761e-06 Final line search alpha, max atom move = 1 4.84761e-06 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33045 | 0.33045 | 0.33045 | 0.0 | 80.26 Neigh | 0.037546 | 0.037546 | 0.037546 | 0.0 | 9.12 Comm | 0.012642 | 0.012642 | 0.012642 | 0.0 | 3.07 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.01 Modify | 0.00032163 | 0.00032163 | 0.00032163 | 0.0 | 0.08 Other | | 0.03069 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 100 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 415398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415398 -524.78307 -524.78307 -58.207039 301.12096 -45.749474 -429.9926 -524.78307 0 415400 -524.78312 -524.78312 -24.884118 -21.623927 -41.369687 -11.658741 -524.78312 0 415500 -524.78343 -524.78343 -12.13476 -10.867507 -12.517504 -13.019268 -524.78343 0 415600 -524.78343 -524.78343 0.75894918 0.74558875 0.83752568 0.69373312 -524.78343 0 415700 -524.78343 -524.78343 -0.1497035 -0.1250717 0.47299138 -0.79703018 -524.78343 0 415800 -524.78344 -524.78344 -0.016082381 0.0042504525 -0.0091400456 -0.043357549 -524.78344 0 415900 -524.78344 -524.78344 0.00026337023 0.00051890688 0.00022281489 4.8388934e-05 -524.78344 0 415997 -524.78344 -524.78344 2.5320863e-05 2.2785643e-05 2.5843175e-05 2.7333771e-05 -524.78344 0 Loop time of 0.495452 on 1 procs for 599 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 = -524.783072007 -524.783435005 -524.783435005 Force two-norm initial, final = 0.420633 3.49564e-08 Force max component initial, final = 0.341487 2.17102e-08 Final line search alpha, max atom move = 1 2.17102e-08 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43096 | 0.43096 | 0.43096 | 0.0 | 86.98 Neigh | 0.010657 | 0.010657 | 0.010657 | 0.0 | 2.15 Comm | 0.013617 | 0.013617 | 0.013617 | 0.0 | 2.75 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.08 Other | | 0.03972 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 415997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415997 -524.77622 -524.77622 -29.162191 156.0577 -99.066968 -144.4773 -524.77622 0 416000 -524.77624 -524.77624 -2.6711255 -57.142104 136.7244 -87.59567 -524.77624 0 416100 -524.77629 -524.77629 -2.4392785 -6.2137221 -0.98017817 -0.12393524 -524.77629 0 416200 -524.77629 -524.77629 -0.46883948 -2.325676 0.18404827 0.73510934 -524.77629 0 416300 -524.77629 -524.77629 0.91740736 0.47121385 0.57260511 1.7084031 -524.77629 0 416384 -524.77629 -524.77629 -0.11794596 -0.09625398 -0.080921458 -0.17666246 -524.77629 0 Loop time of 0.324456 on 1 procs for 387 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.77622358 -524.776292919 -524.776292919 Force two-norm initial, final = 0.191253 0.000179692 Force max component initial, final = 0.123925 0.000140292 Final line search alpha, max atom move = 1 0.000140292 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27841 | 0.27841 | 0.27841 | 0.0 | 85.81 Neigh | 0.01065 | 0.01065 | 0.01065 | 0.0 | 3.28 Comm | 0.0091441 | 0.0091441 | 0.0091441 | 0.0 | 2.82 Output | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.01 Modify | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.08 Other | | 0.02595 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 416384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416384 -524.73509 -524.73509 38.497543 17.227095 -112.44969 210.71522 -524.73509 0 416400 -524.73554 -524.73554 73.29482 110.62323 24.090962 85.170266 -524.73554 0 416500 -524.7356 -524.7356 -0.040002287 0.26381484 -0.30448935 -0.079332349 -524.7356 0 416600 -524.7356 -524.7356 -0.0082227968 -0.014046976 0.0039320277 -0.014553442 -524.7356 0 416667 -524.7356 -524.7356 0.00010712263 -0.0018441506 0.0025305223 -0.00036500383 -524.7356 0 Loop time of 0.24138 on 1 procs for 283 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 = -524.735092323 -524.735600234 -524.735600234 Force two-norm initial, final = 0.222119 2.5113e-06 Force max component initial, final = 0.167325 2.00964e-06 Final line search alpha, max atom move = 1 2.00964e-06 Iterations, force evaluations = 283 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20379 | 0.20379 | 0.20379 | 0.0 | 84.43 Neigh | 0.011445 | 0.011445 | 0.011445 | 0.0 | 4.74 Comm | 0.0070021 | 0.0070021 | 0.0070021 | 0.0 | 2.90 Output | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.02 Modify | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.08 Other | | 0.01892 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 416667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416667 -524.6619 -524.6619 142.56352 -62.429195 -64.829251 554.949 -524.6619 0 416700 -524.66355 -524.66355 9.8166637 -115.7923 114.02803 31.214261 -524.66355 0 416800 -524.66365 -524.66365 -2.4232994 -2.2672428 -0.65361546 -4.3490399 -524.66365 0 416900 -524.66365 -524.66365 -1.1845994 -2.0208237 -0.67721345 -0.8557612 -524.66365 0 417000 -524.66365 -524.66365 -0.72369368 -1.2075335 -0.66312956 -0.300418 -524.66365 0 417100 -524.66365 -524.66365 0.19349642 0.35916617 -0.32031927 0.54164237 -524.66365 0 417200 -524.66365 -524.66365 -1.2318053e-05 9.4039399e-05 -0.00082572015 0.00069472659 -524.66365 0 417216 -524.66365 -524.66365 8.782896e-05 0.00016755183 0.00075958416 -0.00066364911 -524.66365 0 Loop time of 0.462758 on 1 procs for 549 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.661895379 -524.663653257 -524.663653257 Force two-norm initial, final = 0.486264 1.14459e-06 Force max component initial, final = 0.440703 6.0332e-07 Final line search alpha, max atom move = 1 6.0332e-07 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39547 | 0.39547 | 0.39547 | 0.0 | 85.46 Neigh | 0.017315 | 0.017315 | 0.017315 | 0.0 | 3.74 Comm | 0.013058 | 0.013058 | 0.013058 | 0.0 | 2.82 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.09 Other | | 0.03645 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 417216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417216 -524.56442 -524.56442 240.77911 -102.56782 -0.19308825 825.09824 -524.56442 0 417300 -524.56777 -524.56777 -2.841714 7.2829769 -7.0180449 -8.7900742 -524.56777 0 417400 -524.56779 -524.56779 -0.81192182 -1.1735018 -0.44835449 -0.81390919 -524.56779 0 417500 -524.56779 -524.56779 0.036569249 0.18212863 0.060312003 -0.13273288 -524.56779 0 417600 -524.56779 -524.56779 0.0043579863 0.0045728848 0.019067525 -0.010566451 -524.56779 0 417680 -524.56779 -524.56779 -0.014101351 -0.01907073 -0.010462611 -0.012770713 -524.56779 0 Loop time of 0.408523 on 1 procs for 464 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.564422667 -524.567790912 -524.567790912 Force two-norm initial, final = 0.708802 2.23007e-05 Force max component initial, final = 0.655351 1.51534e-05 Final line search alpha, max atom move = 1 1.51534e-05 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33435 | 0.33435 | 0.33435 | 0.0 | 81.84 Neigh | 0.030806 | 0.030806 | 0.030806 | 0.0 | 7.54 Comm | 0.012199 | 0.012199 | 0.012199 | 0.0 | 2.99 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.01 Modify | 0.00035048 | 0.00035048 | 0.00035048 | 0.0 | 0.09 Other | | 0.03078 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 417680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417680 -524.45334 -524.45334 333.35956 -81.526427 66.528737 1015.0764 -524.45334 0 417700 -524.45752 -524.45752 -59.562874 -24.063072 -66.764337 -87.861213 -524.45752 0 417800 -524.45814 -524.45814 8.2828282 5.8094658 -3.9298687 22.968887 -524.45814 0 417900 -524.45815 -524.45815 -0.23793847 1.5129667 -0.77105603 -1.4557261 -524.45815 0 418000 -524.45815 -524.45815 -0.06878712 -0.7549307 -0.78719326 1.3357626 -524.45815 0 418100 -524.45815 -524.45815 0.0062244372 0.042932454 0.071441819 -0.095700962 -524.45815 0 418154 -524.45815 -524.45815 0.0021691782 -0.017540258 -0.011348851 0.035396644 -524.45815 0 Loop time of 0.405505 on 1 procs for 474 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 = -524.453338365 -524.458149139 -524.458149139 Force two-norm initial, final = 0.865764 3.36407e-05 Force max component initial, final = 0.806468 2.81198e-05 Final line search alpha, max atom move = 1 2.81198e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34238 | 0.34238 | 0.34238 | 0.0 | 84.43 Neigh | 0.019585 | 0.019585 | 0.019585 | 0.0 | 4.83 Comm | 0.011584 | 0.011584 | 0.011584 | 0.0 | 2.86 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.08 Other | | 0.03155 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 418154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418154 -524.33947 -524.33947 412.38461 -10.282698 129.89824 1117.5383 -524.33947 0 418200 -524.34452 -524.34452 -2.2705677 -126.59223 51.960789 67.819734 -524.34452 0 418300 -524.34488 -524.34488 -7.4767167 -11.302563 -8.3780584 -2.7495285 -524.34488 0 418400 -524.34488 -524.34488 -5.1193615 -5.8244167 -7.0757216 -2.457946 -524.34488 0 418500 -524.34489 -524.34489 -3.2421947 -3.9744541 -4.1033466 -1.6487835 -524.34489 0 418600 -524.34489 -524.34489 0.026974508 -0.46940172 0.95751227 -0.40718702 -524.34489 0 418700 -524.34489 -524.34489 -0.36341449 -0.29042843 0.099210183 -0.89902522 -524.34489 0 418800 -524.34489 -524.34489 -0.003695623 -0.55833134 0.43906609 0.10817837 -524.34489 0 418900 -524.34489 -524.34489 0.003066824 -0.0021389589 0.01365836 -0.0023189291 -524.34489 0 418968 -524.34489 -524.34489 0.00045123481 0.011290966 -0.015289264 0.0053520023 -524.34489 0 Loop time of 0.712057 on 1 procs for 814 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.339465777 -524.344894183 -524.344894183 Force two-norm initial, final = 0.951861 1.67035e-05 Force max component initial, final = 0.888188 1.2156e-05 Final line search alpha, max atom move = 1 1.2156e-05 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59214 | 0.59214 | 0.59214 | 0.0 | 83.16 Neigh | 0.044567 | 0.044567 | 0.044567 | 0.0 | 6.26 Comm | 0.020642 | 0.020642 | 0.020642 | 0.0 | 2.90 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00056362 | 0.00056362 | 0.00056362 | 0.0 | 0.08 Other | | 0.05405 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 116 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 418968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418968 -524.30381 -524.30381 175.11846 98.234175 -68.739117 495.86033 -524.30381 0 419000 -524.30457 -524.30457 -28.365899 -69.501071 70.884082 -86.480707 -524.30457 0 419100 -524.30467 -524.30467 -0.075058375 -0.12670924 -0.59388912 0.49542324 -524.30467 0 419200 -524.30467 -524.30467 -0.20497031 -0.16806968 -0.43469404 -0.012147197 -524.30467 0 419300 -524.30467 -524.30467 -0.012677842 -0.063667081 0.15632201 -0.13068846 -524.30467 0 419400 -524.30467 -524.30467 -0.0024439953 0.00066667445 -0.0020306902 -0.0059679703 -524.30467 0 419500 -524.30467 -524.30467 -2.8753255e-05 -5.0926113e-05 -4.3222527e-05 7.8888754e-06 -524.30467 0 419590 -524.30467 -524.30467 1.433009e-06 1.6808208e-06 1.3977704e-06 1.2204359e-06 -524.30467 0 Loop time of 0.531473 on 1 procs for 622 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 = -524.303810333 -524.3046664 -524.3046664 Force two-norm initial, final = 0.422203 1.99639e-09 Force max component initial, final = 0.39426 1.33663e-09 Final line search alpha, max atom move = 1 1.33663e-09 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45575 | 0.45575 | 0.45575 | 0.0 | 85.75 Neigh | 0.018757 | 0.018757 | 0.018757 | 0.0 | 3.53 Comm | 0.014807 | 0.014807 | 0.014807 | 0.0 | 2.79 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.01 Modify | 0.00042939 | 0.00042939 | 0.00042939 | 0.0 | 0.08 Other | | 0.04165 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 49 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 419590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419590 -524.18745 -524.18745 280.78036 -168.52584 39.768746 971.09818 -524.18745 0 419600 -524.19106 -524.19106 -44.405851 -25.518536 -21.825143 -85.873875 -524.19106 0 419700 -524.19205 -524.19205 -2.7732145 -26.02321 12.746096 4.95747 -524.19205 0 419800 -524.19206 -524.19206 0.51372399 0.28358337 0.72897535 0.52861324 -524.19206 0 419900 -524.19207 -524.19207 0.18061529 0.26020098 -0.19841045 0.48005535 -524.19207 0 420000 -524.19207 -524.19207 0.0040136647 0.0028483174 0.0011928971 0.0079997796 -524.19207 0 420045 -524.19207 -524.19207 -0.0069512127 -0.010594358 -0.0048203876 -0.0054388928 -524.19207 0 Loop time of 0.418068 on 1 procs for 455 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 = -524.187453758 -524.192065347 -524.192065347 Force two-norm initial, final = 0.843509 1.02674e-05 Force max component initial, final = 0.772258 8.42865e-06 Final line search alpha, max atom move = 1 8.42865e-06 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33453 | 0.33453 | 0.33453 | 0.0 | 80.02 Neigh | 0.040178 | 0.040178 | 0.040178 | 0.0 | 9.61 Comm | 0.012717 | 0.012717 | 0.012717 | 0.0 | 3.04 Output | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.02 Modify | 0.00031948 | 0.00031948 | 0.00031948 | 0.0 | 0.08 Other | | 0.03026 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 420045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420045 -524.07974 -524.07974 226.68779 -237.07295 18.965473 898.17086 -524.07974 0 420100 -524.08358 -524.08358 -4.9188185 15.102201 -60.273101 30.414445 -524.08358 0 420200 -524.08371 -524.08371 0.091145641 -3.7455215 1.4339342 2.5850242 -524.08371 0 420300 -524.08372 -524.08372 1.9296573 3.954583 -0.12294636 1.9573353 -524.08372 0 420400 -524.08372 -524.08372 0.20757355 0.15014665 0.27570863 0.19686538 -524.08372 0 420500 -524.08372 -524.08372 0.12246892 0.077630735 0.1090297 0.18074634 -524.08372 0 420600 -524.08372 -524.08372 0.05309742 0.06026528 0.01099968 0.088027301 -524.08372 0 420613 -524.08372 -524.08372 -0.019105524 0.002882061 -0.012756698 -0.047441934 -524.08372 0 Loop time of 0.504173 on 1 procs for 568 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.079735412 -524.0837162 -524.0837162 Force two-norm initial, final = 0.791777 4.48311e-05 Force max component initial, final = 0.714487 3.77363e-05 Final line search alpha, max atom move = 1 3.77363e-05 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41799 | 0.41799 | 0.41799 | 0.0 | 82.91 Neigh | 0.033368 | 0.033368 | 0.033368 | 0.0 | 6.62 Comm | 0.014635 | 0.014635 | 0.014635 | 0.0 | 2.90 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.09 Other | | 0.03767 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 420613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420613 -523.98078 -523.98078 248.88091 -130.78879 31.836654 845.59488 -523.98078 0 420700 -523.98424 -523.98424 -42.28001 8.5617994 -86.974853 -48.426978 -523.98424 0 420800 -523.98428 -523.98428 0.52319662 0.79866276 0.96503574 -0.19410865 -523.98428 0 420900 -523.98428 -523.98428 0.42930946 0.73223882 0.14697333 0.40871624 -523.98428 0 421000 -523.98428 -523.98428 -0.73230082 0.93534927 -1.360334 -1.7719177 -523.98428 0 421100 -523.98428 -523.98428 0.033803373 0.095901986 0.032662303 -0.02715417 -523.98428 0 421119 -523.98428 -523.98428 -0.0033876272 -0.012656062 0.0016356506 0.00085752998 -523.98428 0 Loop time of 0.446728 on 1 procs for 506 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 = -523.980777297 -523.984283584 -523.984283584 Force two-norm initial, final = 0.729514 1.03879e-05 Force max component initial, final = 0.672861 1.00745e-05 Final line search alpha, max atom move = 1 1.00745e-05 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37187 | 0.37187 | 0.37187 | 0.0 | 83.24 Neigh | 0.027382 | 0.027382 | 0.027382 | 0.0 | 6.13 Comm | 0.012978 | 0.012978 | 0.012978 | 0.0 | 2.91 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.01 Modify | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.08 Other | | 0.03409 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 421119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421119 -523.89632 -523.89632 265.28916 22.492802 8.732549 764.64213 -523.89632 0 421200 -523.89915 -523.89915 13.603627 12.985556 20.85511 6.9702161 -523.89915 0 421300 -523.89921 -523.89921 5.2017714 9.4957827 3.1467221 2.9628095 -523.89921 0 421400 -523.89921 -523.89921 0.66479279 2.40014 1.131622 -1.5373837 -523.89921 0 421500 -523.89921 -523.89921 1.306017e-05 0.022461927 -0.00027846605 -0.022144281 -523.89921 0 421550 -523.89921 -523.89921 0.00022452634 8.9004163e-05 7.7819497e-05 0.00050675537 -523.89921 0 Loop time of 0.392732 on 1 procs for 431 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.896320817 -523.899212837 -523.899212837 Force two-norm initial, final = 0.650505 1.11921e-05 Force max component initial, final = 0.608637 2.30206e-06 Final line search alpha, max atom move = 1 2.30206e-06 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31772 | 0.31772 | 0.31772 | 0.0 | 80.90 Neigh | 0.033748 | 0.033748 | 0.033748 | 0.0 | 8.59 Comm | 0.011799 | 0.011799 | 0.011799 | 0.0 | 3.00 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.01 Modify | 0.00032258 | 0.00032258 | 0.00032258 | 0.0 | 0.08 Other | | 0.0291 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 421550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421550 -523.83178 -523.83178 270.93951 193.76119 -40.527926 659.58527 -523.83178 0 421600 -523.83383 -523.83383 4.0004749 41.391815 -39.028649 9.6382581 -523.83383 0 421700 -523.83393 -523.83393 5.3454181 9.2974509 1.2253588 5.5134447 -523.83393 0 421800 -523.83395 -523.83395 3.5887506 2.3699808 14.121051 -5.7247803 -523.83395 0 421900 -523.83396 -523.83396 -1.6996268 -1.9726807 -2.0292139 -1.0969856 -523.83396 0 422000 -523.83396 -523.83396 -0.035516601 -0.026958288 -0.034716699 -0.044874818 -523.83396 0 422100 -523.83396 -523.83396 -0.0019317973 -0.0030154043 -0.0008294306 -0.0019505569 -523.83396 0 422133 -523.83396 -523.83396 0.00021731398 0.0003465481 0.00031657955 -1.1185724e-05 -523.83396 0 Loop time of 0.519005 on 1 procs for 583 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.831782399 -523.833959776 -523.833959776 Force two-norm initial, final = 0.580048 3.86922e-07 Force max component initial, final = 0.525191 2.76008e-07 Final line search alpha, max atom move = 1 2.76008e-07 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42807 | 0.42807 | 0.42807 | 0.0 | 82.48 Neigh | 0.036551 | 0.036551 | 0.036551 | 0.0 | 7.04 Comm | 0.015182 | 0.015182 | 0.015182 | 0.0 | 2.93 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.09 Other | | 0.03867 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19566 ave 19566 max 19566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19566 Ave neighs/atom = 168.672 Neighbor list builds = 94 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 422133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422133 -523.79017 -523.79017 209.52063 199.07343 -69.584004 499.07247 -523.79017 0 422200 -523.79134 -523.79134 -11.749635 -29.12408 -5.0061139 -1.1187105 -523.79134 0 422300 -523.79139 -523.79139 1.8303086 1.1107135 1.8677074 2.512505 -523.79139 0 422400 -523.79139 -523.79139 -0.026012263 1.2386443 -0.97397649 -0.34270461 -523.79139 0 422500 -523.79139 -523.79139 -0.0062239462 -0.048559624 0.043229079 -0.013341293 -523.79139 0 422517 -523.79139 -523.79139 -0.00046555408 -0.00066085188 -0.000332433 -0.00040337735 -523.79139 0 Loop time of 0.347803 on 1 procs for 384 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.790166543 -523.791390979 -523.791390979 Force two-norm initial, final = 0.452062 1.85142e-06 Force max component initial, final = 0.397519 5.2648e-07 Final line search alpha, max atom move = 1 5.2648e-07 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28216 | 0.28216 | 0.28216 | 0.0 | 81.13 Neigh | 0.029462 | 0.029462 | 0.029462 | 0.0 | 8.47 Comm | 0.010388 | 0.010388 | 0.010388 | 0.0 | 2.99 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.08 Other | | 0.02546 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 422517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422517 -523.76773 -523.76773 59.131836 -35.865171 -65.796698 279.05738 -523.76773 0 422600 -523.76807 -523.76807 -17.128521 -24.7374 -10.106466 -16.541697 -523.76807 0 422700 -523.76808 -523.76808 -0.13280242 0.87385397 -0.23543517 -1.0368261 -523.76808 0 422800 -523.76808 -523.76808 0.033676659 0.070988386 -0.051616301 0.081657893 -523.76808 0 422900 -523.76808 -523.76808 0.0019568846 0.0061292977 0.0064756426 -0.0067342864 -523.76808 0 422950 -523.76808 -523.76808 -0.0059408399 -0.0095125284 -0.0033857566 -0.0049242347 -523.76808 0 Loop time of 0.377094 on 1 procs for 433 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.767729913 -523.768076147 -523.768076147 Force two-norm initial, final = 0.239508 9.01592e-06 Force max component initial, final = 0.222334 7.57997e-06 Final line search alpha, max atom move = 1 7.57997e-06 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31803 | 0.31803 | 0.31803 | 0.0 | 84.34 Neigh | 0.019111 | 0.019111 | 0.019111 | 0.0 | 5.07 Comm | 0.010765 | 0.010765 | 0.010765 | 0.0 | 2.85 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.01 Modify | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.09 Other | | 0.02881 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 49 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 422950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422950 -523.76117 -523.76117 37.602996 -2.796398 -35.581781 151.18717 -523.76117 0 423000 -523.76124 -523.76124 -6.5342344 -16.236916 -15.236407 11.87062 -523.76124 0 423100 -523.76124 -523.76124 -0.54120682 -0.59416789 -0.68550573 -0.34394683 -523.76124 0 423200 -523.76124 -523.76124 -0.074660282 0.16288466 -0.013025458 -0.37384005 -523.76124 0 423221 -523.76124 -523.76124 0.046447695 0.022221708 0.071134694 0.045986682 -523.76124 0 Loop time of 0.230895 on 1 procs for 271 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 = -523.761172829 -523.761242108 -523.761242108 Force two-norm initial, final = 0.125828 8.29696e-05 Force max component initial, final = 0.120471 5.66872e-05 Final line search alpha, max atom move = 1 5.66872e-05 Iterations, force evaluations = 271 542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20028 | 0.20028 | 0.20028 | 0.0 | 86.74 Neigh | 0.0062056 | 0.0062056 | 0.0062056 | 0.0 | 2.69 Comm | 0.0062447 | 0.0062447 | 0.0062447 | 0.0 | 2.70 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.02 Modify | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.09 Other | | 0.01793 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 423221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423221 -523.7709 -523.7709 40.741911 84.535155 2.0784612 35.612116 -523.7709 0 423300 -523.77092 -523.77092 -0.056792007 -0.019569801 -0.16134023 0.010534011 -523.77092 0 423380 -523.77092 -523.77092 0.012734284 0.015761935 0.014551622 0.0078892954 -523.77092 0 Loop time of 0.131819 on 1 procs for 159 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.770903922 -523.770916048 -523.770916048 Force two-norm initial, final = 0.0756498 2.2165e-05 Force max component initial, final = 0.0673648 1.25603e-05 Final line search alpha, max atom move = 1 1.25603e-05 Iterations, force evaluations = 159 318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11786 | 0.11786 | 0.11786 | 0.0 | 89.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033982 | 0.0033982 | 0.0033982 | 0.0 | 2.58 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.01 Modify | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.09 Other | | 0.01044 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 423380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423380 -523.79698 -523.79698 -11.076761 74.157405 23.094232 -130.48192 -523.79698 0 423400 -523.79716 -523.79716 -69.473073 -104.08831 -38.010786 -66.320122 -523.79716 0 423500 -523.7972 -523.7972 -7.0183173 -21.513821 -15.348791 15.807661 -523.7972 0 423600 -523.79721 -523.79721 1.7181483 3.0787017 0.31085959 1.7648837 -523.79721 0 423700 -523.79721 -523.79721 -0.48485241 -1.6254196 0.6899977 -0.51913531 -523.79721 0 423800 -523.79721 -523.79721 0.0067556307 0.013304536 0.018641389 -0.011679034 -523.79721 0 423900 -523.79721 -523.79721 -0.0010928681 -0.0012847044 -0.0011050089 -0.00088889101 -523.79721 0 423955 -523.79721 -523.79721 0.00050844418 0.0030208131 0.00041897436 -0.0019144549 -523.79721 0 Loop time of 0.503188 on 1 procs for 575 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 = -523.796975619 -523.797207955 -523.797207955 Force two-norm initial, final = 0.137572 2.88207e-06 Force max component initial, final = 0.103981 2.40703e-06 Final line search alpha, max atom move = 1 2.40703e-06 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42638 | 0.42638 | 0.42638 | 0.0 | 84.74 Neigh | 0.024112 | 0.024112 | 0.024112 | 0.0 | 4.79 Comm | 0.01407 | 0.01407 | 0.01407 | 0.0 | 2.80 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.08 Other | | 0.03812 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 423955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423955 -523.84246 -523.84246 -189.51851 -168.96707 6.7761201 -406.3646 -523.84246 0 424000 -523.84358 -523.84358 44.530909 117.31466 75.803253 -59.525189 -523.84358 0 424100 -523.84368 -523.84368 -0.61422485 0.76767518 -3.0314474 0.42109769 -523.84368 0 424200 -523.84368 -523.84368 0.91070874 0.14935821 0.48478134 2.0979867 -523.84368 0 424298 -523.84368 -523.84368 0.010204961 0.012354714 0.0070691809 0.011190989 -523.84368 0 Loop time of 0.303024 on 1 procs for 343 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 = -523.842456719 -523.843676254 -523.843676254 Force two-norm initial, final = 0.375518 1.92243e-05 Force max component initial, final = 0.323803 9.84246e-06 Final line search alpha, max atom move = 1 9.84246e-06 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25462 | 0.25462 | 0.25462 | 0.0 | 84.03 Neigh | 0.016406 | 0.016406 | 0.016406 | 0.0 | 5.41 Comm | 0.0086043 | 0.0086043 | 0.0086043 | 0.0 | 2.84 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.01 Modify | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.08 Other | | 0.02311 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 424298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424298 -523.91063 -523.91063 -272.48646 -157.88401 -38.605202 -620.97018 -523.91063 0 424300 -523.91071 -523.91071 -87.118384 -159.25651 -208.09759 105.99894 -523.91071 0 424400 -523.91297 -523.91297 -10.062457 -15.320929 -18.288969 3.4225283 -523.91297 0 424500 -523.91297 -523.91297 -0.97718019 0.063010036 0.55671507 -3.5512657 -523.91297 0 424600 -523.91297 -523.91297 0.12449695 0.29554103 4.0683197 -3.9903699 -523.91297 0 424700 -523.91297 -523.91297 0.0045514677 -0.044011814 0.026900542 0.030765675 -523.91297 0 424723 -523.91297 -523.91297 -0.020824751 0.10175695 -0.049068191 -0.11516301 -523.91297 0 Loop time of 0.384822 on 1 procs for 425 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.910626484 -523.912974948 -523.912974948 Force two-norm initial, final = 0.544516 0.000135514 Force max component initial, final = 0.494665 9.1736e-05 Final line search alpha, max atom move = 1 9.1736e-05 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3155 | 0.3155 | 0.3155 | 0.0 | 81.99 Neigh | 0.029012 | 0.029012 | 0.029012 | 0.0 | 7.54 Comm | 0.011328 | 0.011328 | 0.011328 | 0.0 | 2.94 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.02 Modify | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.07 Other | | 0.02864 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 424723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424723 -523.99854 -523.99854 -282.63664 2.023601 -76.162418 -773.77109 -523.99854 0 424800 -524.00168 -524.00168 -8.1784309 -11.818738 -19.026453 6.3098981 -524.00168 0 424900 -524.00175 -524.00175 -0.014747492 -1.3819001 -0.46655078 1.8042084 -524.00175 0 425000 -524.00175 -524.00175 0.44425347 0.3042807 0.20531241 0.82316731 -524.00175 0 425100 -524.00175 -524.00175 0.0023929474 0.015432814 0.010234091 -0.018488063 -524.00175 0 425200 -524.00175 -524.00175 0.00015708256 0.00019746867 0.00013946857 0.00013431044 -524.00175 0 425212 -524.00175 -524.00175 -1.3454818e-05 2.6564556e-05 -4.4460518e-05 -2.2468492e-05 -524.00175 0 Loop time of 0.440983 on 1 procs for 489 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.998540068 -524.001751742 -524.001751742 Force two-norm initial, final = 0.658643 5.03586e-08 Force max component initial, final = 0.616157 3.53913e-08 Final line search alpha, max atom move = 1 3.53913e-08 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36395 | 0.36395 | 0.36395 | 0.0 | 82.53 Neigh | 0.031127 | 0.031127 | 0.031127 | 0.0 | 7.06 Comm | 0.012808 | 0.012808 | 0.012808 | 0.0 | 2.90 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.02 Modify | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.09 Other | | 0.03263 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 425212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425212 -524.10076 -524.10076 -277.30911 144.60811 -73.72871 -902.80673 -524.10076 0 425300 -524.10467 -524.10467 -42.46838 -40.858506 -58.969792 -27.576843 -524.10467 0 425400 -524.1047 -524.1047 -0.35458201 -0.98389835 0.27600538 -0.35585305 -524.1047 0 425500 -524.1047 -524.1047 -0.76754328 -1.1088421 -1.258488 0.064700347 -524.1047 0 425600 -524.1047 -524.1047 -3.2152483 -2.814924 -4.4381304 -2.3926904 -524.1047 0 425700 -524.1047 -524.1047 0.064982216 0.17309761 0.15513259 -0.13328355 -524.1047 0 425800 -524.1047 -524.1047 8.1467055e-05 -1.4350288e-05 0.00021594429 4.2807162e-05 -524.1047 0 425900 -524.1047 -524.1047 5.8553368e-07 1.9415652e-07 1.2813756e-06 2.8106891e-07 -524.1047 0 426000 -524.1047 -524.1047 4.2386673e-08 6.0388821e-08 4.8954247e-08 1.7816952e-08 -524.1047 0 426094 -524.1047 -524.1047 -3.4662784e-09 -1.0063158e-09 -2.5060926e-09 -6.8864267e-09 -524.1047 0 Loop time of 0.762012 on 1 procs for 882 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 = -524.100759119 -524.104696412 -524.104696412 Force two-norm initial, final = 0.773167 6.1967e-12 Force max component initial, final = 0.718639 5.482e-12 Final line search alpha, max atom move = 1 5.482e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65291 | 0.65291 | 0.65291 | 0.0 | 85.68 Neigh | 0.028999 | 0.028999 | 0.028999 | 0.0 | 3.81 Comm | 0.02107 | 0.02107 | 0.02107 | 0.0 | 2.77 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.01 Modify | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.08 Other | | 0.05831 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 75 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 : 426094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426094 -524.21182 -524.21182 -283.08938 225.59015 -54.200523 -1020.6578 -524.21182 0 426100 -524.21469 -524.21469 62.803647 139.36973 -61.452293 110.4935 -524.21469 0 426200 -524.21639 -524.21639 -9.7742132 6.0121883 -16.686615 -18.648213 -524.21639 0 426300 -524.2164 -524.2164 -1.8312801 -1.0042306 -2.7620073 -1.7276023 -524.2164 0 426400 -524.2164 -524.2164 -1.3561912 -0.83350099 -1.3888357 -1.846237 -524.2164 0 426500 -524.2164 -524.2164 -0.18371026 -0.34400643 1.4441017 -1.651226 -524.2164 0 426600 -524.2164 -524.2164 -0.16742313 -0.10420779 -0.40409844 0.0060368288 -524.2164 0 426699 -524.2164 -524.2164 0.00043154371 0.0060549621 -0.0013608641 -0.0033994668 -524.2164 0 Loop time of 0.532522 on 1 procs for 605 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.211823929 -524.216399535 -524.216399535 Force two-norm initial, final = 0.878196 5.70606e-06 Force max component initial, final = 0.812161 4.81574e-06 Final line search alpha, max atom move = 1 4.81574e-06 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44853 | 0.44853 | 0.44853 | 0.0 | 84.23 Neigh | 0.02798 | 0.02798 | 0.02798 | 0.0 | 5.25 Comm | 0.015524 | 0.015524 | 0.015524 | 0.0 | 2.92 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.01 Modify | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.08 Other | | 0.03997 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 72 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 426699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426699 -524.32717 -524.32717 -378.114 111.15803 -76.486875 -1169.0132 -524.32717 0 426700 -524.32736 -524.32736 261.01361 373.84214 302.9106 106.2881 -524.32736 0 426800 -524.33274 -524.33274 -10.566525 -14.863645 -17.464868 0.62893934 -524.33274 0 426900 -524.33276 -524.33276 -0.72853269 -0.35594323 -0.32699613 -1.5026587 -524.33276 0 427000 -524.33276 -524.33276 -1.3132958 -0.58819048 -2.1407845 -1.2109123 -524.33276 0 427100 -524.33276 -524.33276 -0.13838624 -0.28345644 -0.20742148 0.075719207 -524.33276 0 427200 -524.33276 -524.33276 -0.061582721 0.31882991 0.29019262 -0.7937707 -524.33276 0 427300 -524.33276 -524.33276 0.0062207675 0.00041008731 0.00044672543 0.01780549 -524.33276 0 427365 -524.33276 -524.33276 0.014231255 0.013684972 0.015630936 0.013377856 -524.33276 0 Loop time of 0.581949 on 1 procs for 666 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 = -524.327165586 -524.332760087 -524.332760087 Force two-norm initial, final = 0.985516 2.58079e-05 Force max component initial, final = 0.929896 1.24292e-05 Final line search alpha, max atom move = 1 1.24292e-05 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49485 | 0.49485 | 0.49485 | 0.0 | 85.03 Neigh | 0.026009 | 0.026009 | 0.026009 | 0.0 | 4.47 Comm | 0.016148 | 0.016148 | 0.016148 | 0.0 | 2.77 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 0.08 Other | | 0.04438 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 427365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427365 -524.44683 -524.44683 -550.16058 -87.350856 -98.900992 -1464.2299 -524.44683 0 427400 -524.45389 -524.45389 44.086227 112.53889 67.22092 -47.501129 -524.45389 0 427500 -524.45482 -524.45482 3.5003826 0.26454195 8.3074321 1.9291739 -524.45482 0 427600 -524.45483 -524.45483 1.3892469 3.300849 0.50480251 0.36208929 -524.45483 0 427700 -524.45483 -524.45483 0.5187583 -0.69788455 0.78273269 1.4714268 -524.45483 0 427800 -524.45483 -524.45483 0.55843841 0.48467669 -0.7321257 1.9227642 -524.45483 0 427900 -524.45483 -524.45483 -0.0084977078 0.015564141 -0.027395085 -0.01366218 -524.45483 0 427983 -524.45483 -524.45483 0.00087638877 -0.001518642 -0.0031477058 0.007295514 -524.45483 0 Loop time of 0.541176 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 = -524.446834427 -524.45482711 -524.45482711 Force two-norm initial, final = 1.21781 1.06361e-05 Force max component initial, final = 1.16427 5.80139e-06 Final line search alpha, max atom move = 1 5.80139e-06 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45792 | 0.45792 | 0.45792 | 0.0 | 84.62 Neigh | 0.026607 | 0.026607 | 0.026607 | 0.0 | 4.92 Comm | 0.015214 | 0.015214 | 0.015214 | 0.0 | 2.81 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.01 Modify | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 0.09 Other | | 0.04089 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 427983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427983 -524.57246 -524.57246 -620.07356 -123.19205 -61.550688 -1675.4779 -524.57246 0 428000 -524.57898 -524.57898 163.30389 167.31408 107.23043 215.36716 -524.57898 0 428100 -524.58117 -524.58117 -28.830044 -39.507732 -23.08794 -23.894459 -524.58117 0 428200 -524.58119 -524.58119 -2.0915728 -3.4489248 1.6273272 -4.4531208 -524.58119 0 428300 -524.58119 -524.58119 0.35929679 0.92878 -0.69909325 0.84820362 -524.58119 0 428400 -524.58119 -524.58119 1.2200872 -1.1215739 1.5431026 3.2387329 -524.58119 0 428500 -524.58119 -524.58119 0.16245908 0.12763492 0.43901352 -0.079271196 -524.58119 0 428600 -524.58119 -524.58119 0.29489425 -0.11457119 0.43170556 0.56754837 -524.58119 0 428700 -524.58119 -524.58119 -0.035347942 -0.53397667 -0.02878788 0.45672073 -524.58119 0 428800 -524.58119 -524.58119 -0.0047520498 0.011010614 -0.031285304 0.0060185405 -524.58119 0 428809 -524.58119 -524.58119 0.0011924482 -0.00035865512 -0.0031048938 0.0070408934 -524.58119 0 Loop time of 0.727734 on 1 procs for 826 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 = -524.572459583 -524.581187966 -524.581187966 Force two-norm initial, final = 1.38049 1.44777e-05 Force max component initial, final = 1.3315 5.59614e-06 Final line search alpha, max atom move = 1 5.59614e-06 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61287 | 0.61287 | 0.61287 | 0.0 | 84.22 Neigh | 0.038865 | 0.038865 | 0.038865 | 0.0 | 5.34 Comm | 0.020567 | 0.020567 | 0.020567 | 0.0 | 2.83 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.08 Other | | 0.05472 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 102 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 : 428809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428809 -524.69427 -524.69427 -509.29174 -57.192496 20.473665 -1491.1564 -524.69427 0 428900 -524.70063 -524.70063 74.280853 29.848889 166.47719 26.516478 -524.70063 0 429000 -524.70076 -524.70076 4.9553633 5.2749281 1.6303266 7.960835 -524.70076 0 429100 -524.70077 -524.70077 0.5722705 1.4538068 0.20726109 0.055743604 -524.70077 0 429200 -524.70077 -524.70077 -0.27348381 -0.16701265 -1.0299435 0.3765047 -524.70077 0 429300 -524.70077 -524.70077 -0.0072458138 0.3804716 0.012249498 -0.41445854 -524.70077 0 429400 -524.70077 -524.70077 -0.02125153 -0.13805952 0.0025102022 0.071794733 -524.70077 0 429419 -524.70077 -524.70077 -0.0049538428 0.00249652 0.0078700627 -0.025228111 -524.70077 0 Loop time of 0.56024 on 1 procs for 610 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.694266073 -524.700768469 -524.700768469 Force two-norm initial, final = 1.22554 5.48234e-05 Force max component initial, final = 1.18435 2.00405e-05 Final line search alpha, max atom move = 1 2.00405e-05 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45219 | 0.45219 | 0.45219 | 0.0 | 80.71 Neigh | 0.049568 | 0.049568 | 0.049568 | 0.0 | 8.85 Comm | 0.016894 | 0.016894 | 0.016894 | 0.0 | 3.02 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.01 Modify | 0.00043821 | 0.00043821 | 0.00043821 | 0.0 | 0.08 Other | | 0.04108 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 128 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 : 429419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429419 -524.79549 -524.79549 -386.01204 -62.844328 67.645894 -1162.8377 -524.79549 0 429500 -524.79925 -524.79925 28.856328 -3.032232 97.119311 -7.5180953 -524.79925 0 429600 -524.79931 -524.79931 -0.7474933 0.67884111 -1.3535777 -1.5677433 -524.79931 0 429700 -524.79931 -524.79931 0.53335092 1.5848599 0.34934304 -0.33415015 -524.79931 0 429800 -524.79931 -524.79931 0.027987463 -0.19952657 0.74206168 -0.45857273 -524.79931 0 429879 -524.79931 -524.79931 -0.00089675566 -0.003719134 -0.0041077633 0.0051366303 -524.79931 0 Loop time of 0.426627 on 1 procs for 460 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 = -524.795485082 -524.799310389 -524.799310389 Force two-norm initial, final = 0.959278 6.57422e-06 Force max component initial, final = 0.923188 4.07856e-06 Final line search alpha, max atom move = 1 4.07856e-06 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3418 | 0.3418 | 0.3418 | 0.0 | 80.12 Neigh | 0.040304 | 0.040304 | 0.040304 | 0.0 | 9.45 Comm | 0.012965 | 0.012965 | 0.012965 | 0.0 | 3.04 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.01 Modify | 0.00033855 | 0.00033855 | 0.00033855 | 0.0 | 0.08 Other | | 0.03116 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 102 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 429879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429879 -524.86434 -524.86434 -307.00142 -184.87228 73.887968 -810.01995 -524.86434 0 429900 -524.86592 -524.86592 3.854924 -39.852328 82.070567 -30.653467 -524.86592 0 430000 -524.86616 -524.86616 1.9987067 -22.85699 -14.206683 43.059794 -524.86616 0 430100 -524.86617 -524.86617 -0.15054823 -0.027794653 0.061852799 -0.48570285 -524.86617 0 430200 -524.86617 -524.86617 0.15138446 0.36880517 -0.19801497 0.28336319 -524.86617 0 430300 -524.86617 -524.86617 -0.032641362 -0.035616554 -0.03090949 -0.031398041 -524.86617 0 430309 -524.86617 -524.86617 -0.017929774 -0.019826342 -0.014627618 -0.019335361 -524.86617 0 Loop time of 0.398926 on 1 procs for 430 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 = -524.864344671 -524.866174116 -524.866174116 Force two-norm initial, final = 0.685648 2.56144e-05 Force max component initial, final = 0.642893 1.57322e-05 Final line search alpha, max atom move = 1 1.57322e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31862 | 0.31862 | 0.31862 | 0.0 | 79.87 Neigh | 0.03913 | 0.03913 | 0.03913 | 0.0 | 9.81 Comm | 0.012098 | 0.012098 | 0.012098 | 0.0 | 3.03 Output | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.02 Modify | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.08 Other | | 0.0287 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 102 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 : 430309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430309 -524.89685 -524.89685 -281.19063 -397.09018 31.837135 -478.31885 -524.89685 0 430400 -524.89748 -524.89748 -2.9051806 -0.71870295 26.798071 -34.79491 -524.89748 0 430500 -524.89748 -524.89748 0.72193634 -0.026408298 1.3473316 0.84488574 -524.89748 0 430600 -524.89748 -524.89748 -0.18379347 -0.10538587 -0.1439765 -0.30201806 -524.89748 0 430700 -524.89748 -524.89748 -0.00018127944 0.00054550039 -0.0010206138 -6.8724902e-05 -524.89748 0 430744 -524.89748 -524.89748 -7.8920155e-07 -1.7645168e-06 1.2707235e-07 -7.3016019e-07 -524.89748 0 Loop time of 0.386389 on 1 procs for 435 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 = -524.896849643 -524.897484851 -524.897484851 Force two-norm initial, final = 0.505146 3.19259e-09 Force max component initial, final = 0.379548 1.40005e-09 Final line search alpha, max atom move = 1 1.40005e-09 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32438 | 0.32438 | 0.32438 | 0.0 | 83.95 Neigh | 0.021453 | 0.021453 | 0.021453 | 0.0 | 5.55 Comm | 0.011059 | 0.011059 | 0.011059 | 0.0 | 2.86 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.01 Modify | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.08 Other | | 0.02913 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 430744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430744 -524.89346 -524.89346 -188.69297 -508.06259 64.446259 -122.46258 -524.89346 0 430800 -524.89353 -524.89353 1.6444941 1.5117962 1.7281166 1.6935693 -524.89353 0 430900 -524.89353 -524.89353 -0.0035359734 -0.14590452 0.25830417 -0.12300757 -524.89353 0 430983 -524.89353 -524.89353 -0.0013233454 -0.0038346714 -9.149017e-06 -0.00012621571 -524.89353 0 Loop time of 0.202134 on 1 procs for 239 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 = -524.893460353 -524.893529448 -524.893529448 Force two-norm initial, final = 0.418343 5.76873e-06 Force max component initial, final = 0.403078 3.04252e-06 Final line search alpha, max atom move = 1 3.04252e-06 Iterations, force evaluations = 239 478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17693 | 0.17693 | 0.17693 | 0.0 | 87.53 Neigh | 0.0037963 | 0.0037963 | 0.0037963 | 0.0 | 1.88 Comm | 0.0053625 | 0.0053625 | 0.0053625 | 0.0 | 2.65 Output | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.01 Modify | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.09 Other | | 0.01584 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 430983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430983 -524.85729 -524.85729 -54.86288 -526.57138 138.71966 223.26309 -524.85729 0 431000 -524.85749 -524.85749 15.061052 40.563377 21.59782 -16.97804 -524.85749 0 431100 -524.85752 -524.85752 0.7920813 1.9114494 -1.8214166 2.2862111 -524.85752 0 431200 -524.85752 -524.85752 -0.10091884 0.59349377 -0.49679933 -0.39945094 -524.85752 0 431300 -524.85752 -524.85752 -0.13646454 -0.026784248 -0.3697851 -0.01282426 -524.85752 0 431400 -524.85752 -524.85752 0.00082958433 1.9257119e-05 0.0025765826 -0.00010708677 -524.85752 0 431459 -524.85752 -524.85752 -2.0203456e-05 8.8697879e-06 -0.00013321858 6.3738427e-05 -524.85752 0 Loop time of 0.400692 on 1 procs for 476 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.857291788 -524.857521085 -524.857521085 Force two-norm initial, final = 0.47098 1.97162e-07 Force max component initial, final = 0.417718 1.05666e-07 Final line search alpha, max atom move = 1 1.05666e-07 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34882 | 0.34882 | 0.34882 | 0.0 | 87.05 Neigh | 0.0092576 | 0.0092576 | 0.0092576 | 0.0 | 2.31 Comm | 0.010833 | 0.010833 | 0.010833 | 0.0 | 2.70 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.09 Other | | 0.03137 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 431459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431459 -524.79537 -524.79537 85.572011 -471.69566 208.31544 520.09625 -524.79537 0 431500 -524.79624 -524.79624 -21.695543 -80.487082 4.4096114 10.990842 -524.79624 0 431600 -524.79627 -524.79627 -3.6367278 5.7304204 -12.359059 -4.2815448 -524.79627 0 431689 -524.79627 -524.79627 -0.0012429145 -0.0072586511 -0.0037759033 0.0073058108 -524.79627 0 Loop time of 0.210166 on 1 procs for 230 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 = -524.795367136 -524.79626935 -524.79626935 Force two-norm initial, final = 0.596129 1.55106e-05 Force max component initial, final = 0.412574 5.79478e-06 Final line search alpha, max atom move = 1 5.79478e-06 Iterations, force evaluations = 230 460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16914 | 0.16914 | 0.16914 | 0.0 | 80.48 Neigh | 0.019221 | 0.019221 | 0.019221 | 0.0 | 9.15 Comm | 0.0063627 | 0.0063627 | 0.0063627 | 0.0 | 3.03 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.01 Modify | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.08 Other | | 0.01526 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 431689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431689 -524.71787 -524.71787 224.49464 -333.02971 257.73074 748.78287 -524.71787 0 431700 -524.71922 -524.71922 41.679527 69.470642 28.714311 26.853629 -524.71922 0 431800 -524.71962 -524.71962 1.3654419 0.16510815 2.727047 1.2041706 -524.71962 0 431900 -524.71962 -524.71962 -0.077937454 0.74051553 0.30837547 -1.2827034 -524.71962 0 432000 -524.71962 -524.71962 0.55776673 0.45554827 0.36050533 0.8572466 -524.71962 0 432100 -524.71962 -524.71962 -0.12157117 -0.10473043 -0.083920351 -0.17606273 -524.71962 0 432187 -524.71962 -524.71962 -0.0050436537 -0.020360004 0.019545223 -0.014316179 -524.71962 0 Loop time of 0.442213 on 1 procs for 498 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 = -524.717867484 -524.719620225 -524.719620225 Force two-norm initial, final = 0.706689 2.55017e-05 Force max component initial, final = 0.594028 1.61578e-05 Final line search alpha, max atom move = 1 1.61578e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36655 | 0.36655 | 0.36655 | 0.0 | 82.89 Neigh | 0.029372 | 0.029372 | 0.029372 | 0.0 | 6.64 Comm | 0.012861 | 0.012861 | 0.012861 | 0.0 | 2.91 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01 Modify | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.09 Other | | 0.03298 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 75 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 : 432187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432187 -524.63662 -524.63662 358.1737 -115.99251 284.13462 906.379 -524.63662 0 432200 -524.63856 -524.63856 102.60854 -237.17782 188.17372 356.82971 -524.63856 0 432300 -524.63913 -524.63913 4.5747528 6.7758661 5.5693593 1.3790331 -524.63913 0 432400 -524.63914 -524.63914 3.1049675 4.4637951 3.7463008 1.1048067 -524.63914 0 432500 -524.63914 -524.63914 1.9487821 2.1095655 2.5863816 1.1503992 -524.63914 0 432600 -524.63914 -524.63914 0.0082174039 -0.014269368 0.0041488532 0.034772726 -524.63914 0 432691 -524.63914 -524.63914 -0.0095092549 -0.00088809335 -0.0073745833 -0.020265088 -524.63914 0 Loop time of 0.44181 on 1 procs for 504 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.636622137 -524.639137942 -524.639137942 Force two-norm initial, final = 0.790499 1.72581e-05 Force max component initial, final = 0.719179 1.60792e-05 Final line search alpha, max atom move = 1 1.60792e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37082 | 0.37082 | 0.37082 | 0.0 | 83.93 Neigh | 0.024135 | 0.024135 | 0.024135 | 0.0 | 5.46 Comm | 0.012642 | 0.012642 | 0.012642 | 0.0 | 2.86 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.01 Modify | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.08 Other | | 0.03378 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 432691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432691 -524.56273 -524.56273 436.71574 62.959336 272.2852 974.90269 -524.56273 0 432700 -524.5648 -524.5648 -25.344046 36.198401 -79.640391 -32.590147 -524.5648 0 432800 -524.56556 -524.56556 -0.94163346 -3.2348709 7.0108947 -6.6009242 -524.56556 0 432900 -524.56558 -524.56558 -3.5822034 -6.3909414 -2.3912356 -1.9644332 -524.56558 0 433000 -524.56559 -524.56559 0.099959806 0.15576558 0.080529231 0.063584606 -524.56559 0 433100 -524.56559 -524.56559 0.0016509706 0.017550381 -0.01415922 0.0015617515 -524.56559 0 433200 -524.56559 -524.56559 0.00026545945 -0.0063008143 0.0011321198 0.0059650728 -524.56559 0 433236 -524.56559 -524.56559 7.1640356e-07 -1.6196922e-05 5.0218757e-05 -3.1872624e-05 -524.56559 0 Loop time of 0.498245 on 1 procs for 545 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.562729618 -524.565590335 -524.565590335 Force two-norm initial, final = 0.836074 1.59755e-07 Force max component initial, final = 0.773763 3.98707e-08 Final line search alpha, max atom move = 1 3.98707e-08 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40259 | 0.40259 | 0.40259 | 0.0 | 80.80 Neigh | 0.043213 | 0.043213 | 0.043213 | 0.0 | 8.67 Comm | 0.015065 | 0.015065 | 0.015065 | 0.0 | 3.02 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.08 Other | | 0.0369 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 110 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 : 433236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433236 -524.50209 -524.50209 397.98419 51.213648 208.87046 933.86847 -524.50209 0 433300 -524.50455 -524.50455 11.099928 -12.329573 153.91628 -108.28693 -524.50455 0 433400 -524.50461 -524.50461 -0.28873279 -0.97387638 1.0068559 -0.8991779 -524.50461 0 433500 -524.50461 -524.50461 0.12751581 -0.44854966 -0.3550484 1.1861455 -524.50461 0 433600 -524.50461 -524.50461 -0.023233014 -0.11871471 -0.15456257 0.20357823 -524.50461 0 433700 -524.50461 -524.50461 3.0956201e-05 0.00012058016 0.00017383281 -0.00020154436 -524.50461 0 433800 -524.50461 -524.50461 -1.4019066e-08 1.9643328e-06 1.430737e-06 -3.437127e-06 -524.50461 0 433900 -524.50461 -524.50461 -3.9190729e-08 -1.5970784e-08 -7.777806e-08 -2.3823343e-08 -524.50461 0 433944 -524.50461 -524.50461 -1.5093822e-08 -1.6590147e-08 -1.0726938e-08 -1.796438e-08 -524.50461 0 Loop time of 0.614174 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 = -524.502094883 -524.504613127 -524.504613127 Force two-norm initial, final = 0.786724 2.16098e-11 Force max component initial, final = 0.741451 1.42628e-11 Final line search alpha, max atom move = 1 1.42628e-11 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52067 | 0.52067 | 0.52067 | 0.0 | 84.78 Neigh | 0.028011 | 0.028011 | 0.028011 | 0.0 | 4.56 Comm | 0.017441 | 0.017441 | 0.017441 | 0.0 | 2.84 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 0.08 Other | | 0.04747 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 433944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433944 -524.4572 -524.4572 413.94761 179.30216 169.41954 893.12114 -524.4572 0 434000 -524.45929 -524.45929 -5.5300805 0.79976596 -18.267816 0.87780851 -524.45929 0 434100 -524.45938 -524.45938 1.7028637 -4.3204728 5.3732826 4.0557812 -524.45938 0 434200 -524.45939 -524.45939 2.9747512 2.0270302 5.7573644 1.1398589 -524.45939 0 434300 -524.45939 -524.45939 -0.13072137 0.52286951 0.19561634 -1.11065 -524.45939 0 434400 -524.45939 -524.45939 0.032892283 0.043945969 0.025691748 0.02903913 -524.45939 0 434500 -524.45939 -524.45939 -2.280687e-05 -0.00017834108 0.0010883892 -0.00097846874 -524.45939 0 434515 -524.45939 -524.45939 9.8426213e-06 -0.00012845885 -0.000148017 0.00030600372 -524.45939 0 Loop time of 0.508697 on 1 procs for 571 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.457202719 -524.459388031 -524.459388031 Force two-norm initial, final = 0.756048 3.45256e-07 Force max component initial, final = 0.709337 2.43038e-07 Final line search alpha, max atom move = 1 2.43038e-07 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42028 | 0.42028 | 0.42028 | 0.0 | 82.62 Neigh | 0.035126 | 0.035126 | 0.035126 | 0.0 | 6.91 Comm | 0.01488 | 0.01488 | 0.01488 | 0.0 | 2.93 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.01 Modify | 0.00039148 | 0.00039148 | 0.00039148 | 0.0 | 0.08 Other | | 0.03795 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 434515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434515 -524.43018 -524.43018 326.23358 102.89574 124.05197 751.75304 -524.43018 0 434600 -524.43155 -524.43155 -3.6977589 -13.527075 31.811531 -29.377733 -524.43155 0 434700 -524.43156 -524.43156 -0.46390448 -0.56350014 -0.059709916 -0.76850337 -524.43156 0 434800 -524.43156 -524.43156 0.0032219282 0.015825565 -0.0082784212 0.0021186405 -524.43156 0 434900 -524.43156 -524.43156 2.8631909e-08 -1.2093717e-07 2.9456441e-07 -8.7731512e-08 -524.43156 0 435000 -524.43156 -524.43156 -8.7284271e-08 1.253914e-08 -1.800196e-07 -9.4372349e-08 -524.43156 0 435013 -524.43156 -524.43156 8.4037404e-09 -2.9876767e-08 2.2777332e-08 3.2310656e-08 -524.43156 0 Loop time of 0.436852 on 1 procs for 498 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.430179188 -524.431558032 -524.431558032 Force two-norm initial, final = 0.623429 5.32785e-11 Force max component initial, final = 0.59727 2.56705e-11 Final line search alpha, max atom move = 1 2.56705e-11 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36553 | 0.36553 | 0.36553 | 0.0 | 83.67 Neigh | 0.025349 | 0.025349 | 0.025349 | 0.0 | 5.80 Comm | 0.012562 | 0.012562 | 0.012562 | 0.0 | 2.88 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.09 Other | | 0.03297 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 435013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435013 -524.41639 -524.41639 195.33568 -31.215536 73.855001 543.36758 -524.41639 0 435100 -524.41694 -524.41694 -1.9662538 -16.333744 -0.22678168 10.661764 -524.41694 0 435200 -524.41695 -524.41695 -0.50688094 -1.6044864 -0.1647087 0.24855223 -524.41695 0 435300 -524.41695 -524.41695 0.34011455 -0.037052172 0.55597101 0.50142481 -524.41695 0 435400 -524.41695 -524.41695 -0.047247846 -0.062550358 -0.056474082 -0.022719097 -524.41695 0 Loop time of 0.339134 on 1 procs for 387 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 = -524.416390792 -524.416947696 -524.416947696 Force two-norm initial, final = 0.441963 9.46652e-05 Force max component initial, final = 0.431828 4.97198e-05 Final line search alpha, max atom move = 1 4.97198e-05 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28598 | 0.28598 | 0.28598 | 0.0 | 84.33 Neigh | 0.017329 | 0.017329 | 0.017329 | 0.0 | 5.11 Comm | 0.0096486 | 0.0096486 | 0.0096486 | 0.0 | 2.85 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.08 Other | | 0.02583 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 435400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435400 -524.41366 -524.41366 133.42075 46.256499 20.461635 333.5441 -524.41366 0 435500 -524.41383 -524.41383 -12.396869 -14.348551 -1.541453 -21.300602 -524.41383 0 435600 -524.41383 -524.41383 -2.1993377 -1.8495891 -0.93718208 -3.811242 -524.41383 0 435700 -524.41383 -524.41383 0.012768613 -0.084838182 0.10597289 0.017171126 -524.41383 0 435800 -524.41383 -524.41383 -0.00041684522 0.001389903 0.00096214789 -0.0036025865 -524.41383 0 435900 -524.41383 -524.41383 8.2751169e-05 -3.3288463e-05 -0.0001498613 0.00043140327 -524.41383 0 436000 -524.41383 -524.41383 -7.7952536e-08 8.5760795e-07 -3.7731977e-06 2.6817321e-06 -524.41383 0 436009 -524.41383 -524.41383 2.9561112e-07 2.8878594e-07 3.2496619e-07 2.7308122e-07 -524.41383 0 Loop time of 0.51688 on 1 procs for 609 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.413663364 -524.413830567 -524.413830567 Force two-norm initial, final = 0.269799 4.90058e-10 Force max component initial, final = 0.265117 2.58333e-10 Final line search alpha, max atom move = 1 2.58333e-10 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44183 | 0.44183 | 0.44183 | 0.0 | 85.48 Neigh | 0.019931 | 0.019931 | 0.019931 | 0.0 | 3.86 Comm | 0.014485 | 0.014485 | 0.014485 | 0.0 | 2.80 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.09 Other | | 0.04009 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 436009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436009 -524.42133 -524.42133 66.49693 107.59394 -27.790359 119.68721 -524.42133 0 436100 -524.42137 -524.42137 -6.274696 -3.8326229 -5.6761868 -9.3152782 -524.42137 0 436200 -524.42137 -524.42137 -0.029190661 -0.013679633 0.0092449285 -0.083137278 -524.42137 0 436300 -524.42137 -524.42137 -0.0042462941 0.00084447399 -0.0065040925 -0.0070792638 -524.42137 0 436388 -524.42137 -524.42137 -0.00029123443 0.0055987591 0.0034332114 -0.0099056738 -524.42137 0 Loop time of 0.312879 on 1 procs for 379 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.421332473 -524.421373094 -524.421373094 Force two-norm initial, final = 0.134045 9.47902e-06 Force max component initial, final = 0.0951434 7.87437e-06 Final line search alpha, max atom move = 1 7.87437e-06 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27528 | 0.27528 | 0.27528 | 0.0 | 87.98 Neigh | 0.0038412 | 0.0038412 | 0.0038412 | 0.0 | 1.23 Comm | 0.0083554 | 0.0083554 | 0.0083554 | 0.0 | 2.67 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.01 Modify | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.09 Other | | 0.02508 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 436388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436388 -524.44024 -524.44024 -75.42369 -59.973513 -72.664075 -93.633482 -524.44024 0 436400 -524.44048 -524.44048 62.563535 43.811282 75.435993 68.44333 -524.44048 0 436500 -524.44051 -524.44051 2.0533388 1.1362799 5.0884889 -0.064752289 -524.44051 0 436600 -524.44051 -524.44051 -0.48571574 -1.6257167 -0.47388567 0.64245511 -524.44051 0 436700 -524.44051 -524.44051 -0.022727284 0.054128042 -0.08669884 -0.035611054 -524.44051 0 436800 -524.44051 -524.44051 -0.0010018832 -0.0024558653 -0.00059503527 4.5251106e-05 -524.44051 0 436900 -524.44051 -524.44051 2.3765395e-06 4.2152348e-06 3.8369748e-06 -9.2259111e-07 -524.44051 0 436965 -524.44051 -524.44051 -5.1510708e-07 -5.3020388e-07 -4.6376893e-07 -5.5134842e-07 -524.44051 0 Loop time of 0.478392 on 1 procs for 577 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 = -524.440244851 -524.440509924 -524.440509924 Force two-norm initial, final = 0.135029 7.83265e-10 Force max component initial, final = 0.0744354 4.38284e-10 Final line search alpha, max atom move = 1 4.38284e-10 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41758 | 0.41758 | 0.41758 | 0.0 | 87.29 Neigh | 0.0091941 | 0.0091941 | 0.0091941 | 0.0 | 1.92 Comm | 0.013014 | 0.013014 | 0.013014 | 0.0 | 2.72 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.09 Other | | 0.0381 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 436965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436965 -524.47368 -524.47368 -153.72554 -121.79261 -108.55391 -230.83011 -524.47368 0 437000 -524.47433 -524.47433 10.061912 -42.699951 19.18834 53.697348 -524.47433 0 437100 -524.47436 -524.47436 0.24927396 0.17267713 -0.72218008 1.2973248 -524.47436 0 437200 -524.47437 -524.47437 -0.19986579 -0.093777703 -0.54571413 0.039894455 -524.47437 0 437300 -524.47437 -524.47437 0.066984101 -0.22727335 -0.03114245 0.4593681 -524.47437 0 437400 -524.47437 -524.47437 0.011810818 -0.018121723 0.031974657 0.02157952 -524.47437 0 437500 -524.47437 -524.47437 0.0001076616 7.9310266e-05 4.6926206e-05 0.00019674833 -524.47437 0 437577 -524.47437 -524.47437 -2.5057613e-07 -3.2855392e-07 -2.6199833e-07 -1.6117615e-07 -524.47437 0 Loop time of 0.520597 on 1 procs for 612 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.473684986 -524.474365757 -524.474365757 Force two-norm initial, final = 0.257191 1.44223e-09 Force max component initial, final = 0.183485 3.54155e-10 Final line search alpha, max atom move = 1 3.54155e-10 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44392 | 0.44392 | 0.44392 | 0.0 | 85.27 Neigh | 0.020133 | 0.020133 | 0.020133 | 0.0 | 3.87 Comm | 0.01471 | 0.01471 | 0.01471 | 0.0 | 2.83 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.09 Other | | 0.0413 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 437577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437577 -524.5203 -524.5203 -155.99836 -21.868031 -146.67763 -299.44943 -524.5203 0 437600 -524.52119 -524.52119 -34.348868 -61.490481 15.351511 -56.907633 -524.52119 0 437700 -524.52125 -524.52125 -2.334405 2.2939854 -12.765601 3.4684003 -524.52125 0 437800 -524.52126 -524.52126 1.914371 2.6450366 -1.2174868 4.315563 -524.52126 0 437900 -524.52126 -524.52126 0.9206474 0.42818784 1.3241681 1.0095863 -524.52126 0 438000 -524.52126 -524.52126 -0.0047557447 -0.040733268 -0.16184755 0.18831359 -524.52126 0 438100 -524.52126 -524.52126 -6.7898942e-05 -0.00012812276 -0.00011642818 4.0854116e-05 -524.52126 0 438123 -524.52126 -524.52126 9.5806125e-05 0.00064656713 -0.0006189712 0.00025982244 -524.52126 0 Loop time of 0.466968 on 1 procs for 546 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.520295536 -524.521256274 -524.521256274 Force two-norm initial, final = 0.303448 8.18736e-07 Force max component initial, final = 0.237992 5.13783e-07 Final line search alpha, max atom move = 1 5.13783e-07 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39546 | 0.39546 | 0.39546 | 0.0 | 84.69 Neigh | 0.020962 | 0.020962 | 0.020962 | 0.0 | 4.49 Comm | 0.013365 | 0.013365 | 0.013365 | 0.0 | 2.86 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.08 Other | | 0.03671 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 438123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438123 -524.57781 -524.57781 -216.2513 -59.608724 -203.75597 -385.38921 -524.57781 0 438200 -524.57909 -524.57909 -20.574588 -34.350627 18.54278 -45.915917 -524.57909 0 438300 -524.57913 -524.57913 -0.6958664 0.76193587 3.4794699 -6.329005 -524.57913 0 438400 -524.57913 -524.57913 -0.034491725 -2.354443 1.4192002 0.83176766 -524.57913 0 438500 -524.57913 -524.57913 -1.0205638 -1.7227928 -0.60244623 -0.73645241 -524.57913 0 438600 -524.57913 -524.57913 -0.01551878 0.0059782313 -0.013422525 -0.039112046 -524.57913 0 438617 -524.57913 -524.57913 0.0024062592 0.0029836914 0.0032636627 0.00097142343 -524.57913 0 Loop time of 0.436392 on 1 procs for 494 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 = -524.577810902 -524.579130963 -524.579130963 Force two-norm initial, final = 0.388183 7.75112e-06 Force max component initial, final = 0.306243 2.59296e-06 Final line search alpha, max atom move = 1 2.59296e-06 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35804 | 0.35804 | 0.35804 | 0.0 | 82.05 Neigh | 0.032213 | 0.032213 | 0.032213 | 0.0 | 7.38 Comm | 0.012937 | 0.012937 | 0.012937 | 0.0 | 2.96 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.01 Modify | 0.00035572 | 0.00035572 | 0.00035572 | 0.0 | 0.08 Other | | 0.03279 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 84 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 438617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438617 -524.64235 -524.64235 -156.41284 98.653444 -194.09711 -373.79485 -524.64235 0 438700 -524.64357 -524.64357 14.594658 3.7919251 14.821881 25.170168 -524.64357 0 438800 -524.64359 -524.64359 0.1991016 -0.16297947 -0.73923455 1.4995188 -524.64359 0 438900 -524.64359 -524.64359 0.019082359 0.011192868 0.025286098 0.020768112 -524.64359 0 439000 -524.64359 -524.64359 0.0001232723 0.00057150511 -0.00033279865 0.00013111044 -524.64359 0 439100 -524.64359 -524.64359 -2.7045074e-07 -2.7490548e-07 -2.6704602e-07 -2.6940071e-07 -524.64359 0 439151 -524.64359 -524.64359 -1.3098677e-08 3.0243345e-09 -1.93964e-08 -2.2923964e-08 -524.64359 0 Loop time of 0.464361 on 1 procs for 534 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.642354208 -524.643590468 -524.643590468 Force two-norm initial, final = 0.380079 5.2304e-11 Force max component initial, final = 0.296966 1.82122e-11 Final line search alpha, max atom move = 1 1.82122e-11 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38804 | 0.38804 | 0.38804 | 0.0 | 83.56 Neigh | 0.02694 | 0.02694 | 0.02694 | 0.0 | 5.80 Comm | 0.013481 | 0.013481 | 0.013481 | 0.0 | 2.90 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.10 Other | | 0.03539 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 439151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439151 -524.70465 -524.70465 -62.476926 295.27996 -155.32451 -327.38623 -524.70465 0 439200 -524.70546 -524.70546 20.284323 32.279671 -15.343722 43.917019 -524.70546 0 439300 -524.70551 -524.70551 2.2035071 2.485862 2.4833373 1.6413219 -524.70551 0 439400 -524.70551 -524.70551 0.31220934 0.78636764 0.33924912 -0.18898875 -524.70551 0 439500 -524.70551 -524.70551 0.24964346 0.21289427 0.21279755 0.32323857 -524.70551 0 439600 -524.70551 -524.70551 -0.0013244292 -0.0029350102 -0.0028692712 0.0018309938 -524.70551 0 439700 -524.70551 -524.70551 -1.5224189e-05 -9.5491795e-05 -1.3414799e-05 6.3234029e-05 -524.70551 0 439800 -524.70551 -524.70551 -1.9837131e-06 -1.6503937e-06 -3.9786169e-06 -3.2212865e-07 -524.70551 0 Loop time of 0.554565 on 1 procs for 649 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 = -524.70464669 -524.705507842 -524.705507842 Force two-norm initial, final = 0.394832 5.5472e-09 Force max component initial, final = 0.260048 3.16021e-09 Final line search alpha, max atom move = 1 3.16021e-09 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46922 | 0.46922 | 0.46922 | 0.0 | 84.61 Neigh | 0.02614 | 0.02614 | 0.02614 | 0.0 | 4.71 Comm | 0.015723 | 0.015723 | 0.015723 | 0.0 | 2.84 Output | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.01 Modify | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.08 Other | | 0.04296 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 68 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 439800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439800 -524.75472 -524.75472 -31.767346 381.92546 -108.87833 -368.34916 -524.75472 0 439900 -524.75535 -524.75535 2.4544394 0.92940255 4.6133668 1.820549 -524.75535 0 440000 -524.75535 -524.75535 -0.49373807 0.6054579 -0.23695701 -1.8497151 -524.75535 0 440100 -524.75535 -524.75535 0.065343044 0.086937756 0.061470403 0.047620973 -524.75535 0 440186 -524.75535 -524.75535 -0.0023557323 -0.003963627 -0.00098504239 -0.0021185277 -524.75535 0 Loop time of 0.331246 on 1 procs for 386 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.754722593 -524.755348028 -524.755348028 Force two-norm initial, final = 0.4414 3.85492e-06 Force max component initial, final = 0.303337 3.14719e-06 Final line search alpha, max atom move = 1 3.14719e-06 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27737 | 0.27737 | 0.27737 | 0.0 | 83.74 Neigh | 0.018298 | 0.018298 | 0.018298 | 0.0 | 5.52 Comm | 0.0096641 | 0.0096641 | 0.0096641 | 0.0 | 2.92 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.02 Modify | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.08 Other | | 0.0256 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 440186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440186 -524.7857 -524.7857 -37.009775 377.47085 -59.69156 -428.80862 -524.7857 0 440200 -524.786 -524.786 -43.826502 -122.57925 121.27957 -130.17983 -524.786 0 440300 -524.78616 -524.78616 -8.7352739 -10.729316 -0.55840389 -14.918102 -524.78616 0 440400 -524.78616 -524.78616 -0.26551986 -0.40117158 0.24702475 -0.64241275 -524.78616 0 440500 -524.78616 -524.78616 -0.046517795 0.057202234 -0.17130023 -0.025455393 -524.78616 0 440600 -524.78616 -524.78616 0.015945599 0.02651939 -0.036101698 0.057419106 -524.78616 0 440700 -524.78616 -524.78616 0.00083007352 0.0024272353 0.00089414068 -0.00083115549 -524.78616 0 440800 -524.78616 -524.78616 7.2811613e-06 5.2518471e-05 6.1892915e-05 -9.2567902e-05 -524.78616 0 440867 -524.78616 -524.78616 -2.6732951e-07 -4.6193985e-06 4.1147309e-06 -2.9732093e-07 -524.78616 0 Loop time of 0.562739 on 1 procs for 681 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.785701578 -524.786164756 -524.786164756 Force two-norm initial, final = 0.459957 4.97679e-09 Force max component initial, final = 0.340544 3.66756e-09 Final line search alpha, max atom move = 1 3.66756e-09 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48835 | 0.48835 | 0.48835 | 0.0 | 86.78 Neigh | 0.013419 | 0.013419 | 0.013419 | 0.0 | 2.38 Comm | 0.015596 | 0.015596 | 0.015596 | 0.0 | 2.77 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00048733 | 0.00048733 | 0.00048733 | 0.0 | 0.09 Other | | 0.0448 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 440867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440867 -524.79245 -524.79245 18.159814 344.74758 -20.603338 -269.6648 -524.79245 0 440900 -524.79257 -524.79257 -6.5805883 -7.1380468 -8.9810465 -3.6226715 -524.79257 0 441000 -524.79258 -524.79258 -0.84210534 2.755946 1.1025098 -6.3847718 -524.79258 0 441100 -524.79258 -524.79258 3.0604398 3.5960538 3.7618893 1.8233762 -524.79258 0 441200 -524.79259 -524.79259 -0.78364356 -2.8070627 0.64998579 -0.1938538 -524.79259 0 441300 -524.79259 -524.79259 0.019657817 0.16677067 -0.031033531 -0.076763688 -524.79259 0 441400 -524.79259 -524.79259 0.0011555695 0.0016695655 0.00038730105 0.001409842 -524.79259 0 441421 -524.79259 -524.79259 -0.00063803097 0.00031195619 -0.00051405864 -0.0017119905 -524.79259 0 Loop time of 0.453142 on 1 procs for 554 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 = -524.792453484 -524.792585849 -524.792585849 Force two-norm initial, final = 0.349126 1.46233e-06 Force max component initial, final = 0.273762 1.35964e-06 Final line search alpha, max atom move = 1 1.35964e-06 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39779 | 0.39779 | 0.39779 | 0.0 | 87.79 Neigh | 0.0059929 | 0.0059929 | 0.0059929 | 0.0 | 1.32 Comm | 0.012303 | 0.012303 | 0.012303 | 0.0 | 2.71 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.02 Modify | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.08 Other | | 0.0366 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 441421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441421 -524.76996 -524.76996 74.703679 228.51681 -31.797429 27.391658 -524.76996 0 441500 -524.77019 -524.77019 -0.67435286 -7.3512121 0.023959593 5.304194 -524.77019 0 441600 -524.77019 -524.77019 -0.30531292 -0.067693611 0.75426684 -1.602512 -524.77019 0 441700 -524.77019 -524.77019 -0.094205274 -0.10938209 -0.35326425 0.18003052 -524.77019 0 441800 -524.77019 -524.77019 0.024945743 0.02912536 0.022900843 0.022811025 -524.77019 0 441900 -524.77019 -524.77019 9.4499695e-07 1.647481e-07 2.1881755e-06 4.8206725e-07 -524.77019 0 441967 -524.77019 -524.77019 -5.1391656e-08 -6.6339369e-08 -4.8161464e-07 3.9377904e-07 -524.77019 0 Loop time of 0.448376 on 1 procs for 546 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.769961616 -524.770192084 -524.770192084 Force two-norm initial, final = 0.20323 1.35758e-09 Force max component initial, final = 0.18146 3.82474e-10 Final line search alpha, max atom move = 1 3.82474e-10 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39154 | 0.39154 | 0.39154 | 0.0 | 87.32 Neigh | 0.0076158 | 0.0076158 | 0.0076158 | 0.0 | 1.70 Comm | 0.012361 | 0.012361 | 0.012361 | 0.0 | 2.76 Output | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.02 Modify | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.09 Other | | 0.03639 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 441967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441967 -524.71556 -524.71556 104.51028 46.615169 -74.023709 340.93939 -524.71556 0 442000 -524.7165 -524.7165 15.296123 54.523418 -17.998213 9.3631645 -524.7165 0 442100 -524.71656 -524.71656 0.0014427433 0.37224009 -0.64144676 0.2735349 -524.71656 0 442200 -524.71656 -524.71656 -0.0054389153 -0.11560464 0.22263613 -0.12334824 -524.71656 0 442300 -524.71656 -524.71656 -0.0029220656 -0.0041121471 -0.0017344345 -0.002919615 -524.71656 0 442400 -524.71656 -524.71656 -9.579227e-07 -9.9723326e-07 -9.4903809e-07 -9.2749676e-07 -524.71656 0 442471 -524.71656 -524.71656 -8.9356066e-10 6.299254e-09 4.8817952e-09 -1.3861731e-08 -524.71656 0 Loop time of 0.425981 on 1 procs for 504 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.715561667 -524.716561617 -524.716561617 Force two-norm initial, final = 0.318772 1.4862e-11 Force max component initial, final = 0.27075 1.10076e-11 Final line search alpha, max atom move = 1 1.10076e-11 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36557 | 0.36557 | 0.36557 | 0.0 | 85.82 Neigh | 0.013721 | 0.013721 | 0.013721 | 0.0 | 3.22 Comm | 0.012014 | 0.012014 | 0.012014 | 0.0 | 2.82 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00038862 | 0.00038862 | 0.00038862 | 0.0 | 0.09 Other | | 0.03422 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 442471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442471 -524.63204 -524.63204 180.71214 -43.930328 -50.165153 636.23191 -524.63204 0 442500 -524.63422 -524.63422 -21.775785 -35.921699 -15.702442 -13.703214 -524.63422 0 442600 -524.63444 -524.63444 0.62573593 3.4053905 4.9318135 -6.4599962 -524.63444 0 442700 -524.63445 -524.63445 5.3368521 2.1734557 3.2186471 10.618454 -524.63445 0 442800 -524.63445 -524.63445 -0.022106524 0.012545006 -0.07786421 -0.0010003681 -524.63445 0 442900 -524.63445 -524.63445 -0.0001419332 -0.00014838641 -0.00014387711 -0.00013353608 -524.63445 0 442972 -524.63445 -524.63445 8.8744723e-06 1.9455362e-05 3.2718454e-06 3.8962091e-06 -524.63445 0 Loop time of 0.432892 on 1 procs for 501 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.632043961 -524.634447246 -524.634447246 Force two-norm initial, final = 0.555075 1.60236e-08 Force max component initial, final = 0.505317 1.54569e-08 Final line search alpha, max atom move = 1 1.54569e-08 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36019 | 0.36019 | 0.36019 | 0.0 | 83.21 Neigh | 0.026354 | 0.026354 | 0.026354 | 0.0 | 6.09 Comm | 0.012713 | 0.012713 | 0.012713 | 0.0 | 2.94 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.08 Other | | 0.03321 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 442972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442972 -524.52776 -524.52776 261.19054 -71.315787 -8.7679393 863.65535 -524.52776 0 443000 -524.53139 -524.53139 0.96197513 -1.5435941 11.51195 -7.08243 -524.53139 0 443100 -524.53171 -524.53171 -5.7083733 -13.729834 -2.6229122 -0.77237386 -524.53171 0 443200 -524.53171 -524.53171 -0.45533787 0.13399146 -1.445097 -0.054908055 -524.53171 0 443262 -524.53171 -524.53171 0.017558552 0.013386676 0.019874402 0.019414577 -524.53171 0 Loop time of 0.267585 on 1 procs for 290 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.527758815 -524.531708764 -524.531708764 Force two-norm initial, final = 0.743428 2.96417e-05 Force max component initial, final = 0.686095 1.5793e-05 Final line search alpha, max atom move = 1 1.5793e-05 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20931 | 0.20931 | 0.20931 | 0.0 | 78.22 Neigh | 0.030201 | 0.030201 | 0.030201 | 0.0 | 11.29 Comm | 0.0084906 | 0.0084906 | 0.0084906 | 0.0 | 3.17 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.02 Modify | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.08 Other | | 0.01933 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 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 : 443262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443262 -524.4131 -524.4131 339.61602 -40.636256 47.652718 1011.8316 -524.4131 0 443300 -524.41783 -524.41783 2.8193128 -14.906188 -10.150246 33.514372 -524.41783 0 443400 -524.4181 -524.4181 -3.3963971 -1.935657 -8.1019886 -0.1515457 -524.4181 0 443500 -524.4181 -524.4181 1.8886273 0.51976543 0.76835578 4.3777606 -524.4181 0 443600 -524.4181 -524.4181 1.8382052 4.2629306 2.0855984 -0.8339134 -524.4181 0 443700 -524.4181 -524.4181 0.62466104 0.18757333 1.2720598 0.41435002 -524.4181 0 443800 -524.4181 -524.4181 0.20373487 0.43904751 -0.16009131 0.33224842 -524.4181 0 443896 -524.4181 -524.4181 0.022730929 0.027112296 0.015066891 0.0260136 -524.4181 0 Loop time of 0.552858 on 1 procs for 634 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.413095592 -524.418101593 -524.418101593 Force two-norm initial, final = 0.866473 6.20177e-05 Force max component initial, final = 0.804055 2.15544e-05 Final line search alpha, max atom move = 1 2.15544e-05 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45736 | 0.45736 | 0.45736 | 0.0 | 82.73 Neigh | 0.036525 | 0.036525 | 0.036525 | 0.0 | 6.61 Comm | 0.016318 | 0.016318 | 0.016318 | 0.0 | 2.95 Output | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.01 Modify | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.09 Other | | 0.04209 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 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 : 443896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443896 -524.29735 -524.29735 367.46319 -24.349264 77.965907 1048.7729 -524.29735 0 443900 -524.29989 -524.29989 -1204.5886 -1735.5046 -1972.7799 94.518583 -524.29989 0 444000 -524.30276 -524.30276 29.130839 24.850525 14.901543 47.64045 -524.30276 0 444100 -524.30279 -524.30279 -0.68608304 -1.9898701 0.078657662 -0.14703669 -524.30279 0 444200 -524.30279 -524.30279 0.0014665995 0.078813377 -0.1053097 0.030896125 -524.30279 0 444288 -524.30279 -524.30279 0.079289515 0.065279479 0.067535592 0.10505347 -524.30279 0 Loop time of 0.359891 on 1 procs for 392 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.29735223 -524.302790266 -524.302790266 Force two-norm initial, final = 0.899618 0.000113575 Force max component initial, final = 0.833696 8.35075e-05 Final line search alpha, max atom move = 1 8.35075e-05 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28554 | 0.28554 | 0.28554 | 0.0 | 79.34 Neigh | 0.036805 | 0.036805 | 0.036805 | 0.0 | 10.23 Comm | 0.011073 | 0.011073 | 0.011073 | 0.0 | 3.08 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.08 Other | | 0.02612 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 96 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 444288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444288 -524.26508 -524.26508 138.90095 77.89284 -65.654557 404.46458 -524.26508 0 444300 -524.26553 -524.26553 -19.290385 -27.856122 -52.93934 22.924308 -524.26553 0 444400 -524.26569 -524.26569 -1.1536306 -8.3371015 2.9843568 1.891853 -524.26569 0 444500 -524.26569 -524.26569 -2.1309998 -2.159554 -5.8996665 1.6662211 -524.26569 0 444600 -524.26569 -524.26569 1.9416797 1.6430566 1.6195146 2.562468 -524.26569 0 444700 -524.26569 -524.26569 0.39774029 0.12144278 0.67588258 0.3958955 -524.26569 0 444800 -524.26569 -524.26569 0.018029268 0.013897524 0.02034023 0.019850049 -524.26569 0 444810 -524.26569 -524.26569 0.006552178 0.011103998 0.0072102188 0.0013423172 -524.26569 0 Loop time of 0.446081 on 1 procs for 522 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 = -524.26508339 -524.265690323 -524.265690323 Force two-norm initial, final = 0.346791 2.2183e-05 Force max component initial, final = 0.321649 8.83153e-06 Final line search alpha, max atom move = 1 8.83153e-06 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38083 | 0.38083 | 0.38083 | 0.0 | 85.37 Neigh | 0.017596 | 0.017596 | 0.017596 | 0.0 | 3.94 Comm | 0.012559 | 0.012559 | 0.012559 | 0.0 | 2.82 Output | 7.6532e-05 | 7.6532e-05 | 7.6532e-05 | 0.0 | 0.02 Modify | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.08 Other | | 0.03465 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 444810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444810 -524.14611 -524.14611 233.5293 -232.84599 1.4498489 931.98405 -524.14611 0 444900 -524.1507 -524.1507 -0.25399329 -1.6407861 2.3217786 -1.4429724 -524.1507 0 445000 -524.15071 -524.15071 -0.067414644 -0.22391025 -1.4371694 1.4588357 -524.15071 0 445100 -524.15071 -524.15071 1.1012462 0.088440364 1.7865968 1.4287016 -524.15071 0 445200 -524.15071 -524.15071 0.34547446 0.73131489 0.40649925 -0.10139077 -524.15071 0 445283 -524.15071 -524.15071 -0.0071607333 0.012552573 -0.0072482325 -0.02678654 -524.15071 0 Loop time of 0.412146 on 1 procs for 473 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.146106247 -524.15071195 -524.15071195 Force two-norm initial, final = 0.824355 2.79398e-05 Force max component initial, final = 0.741259 2.13027e-05 Final line search alpha, max atom move = 1 2.13027e-05 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34705 | 0.34705 | 0.34705 | 0.0 | 84.21 Neigh | 0.021615 | 0.021615 | 0.021615 | 0.0 | 5.24 Comm | 0.01168 | 0.01168 | 0.01168 | 0.0 | 2.83 Output | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.01 Modify | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.10 Other | | 0.03136 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 445283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445283 -524.0366 -524.0366 222.1906 -226.81867 9.6515595 883.73891 -524.0366 0 445300 -524.04 -524.04 -154.34682 -296.31685 -221.80462 55.081001 -524.04 0 445400 -524.04072 -524.04072 -3.8346031 -0.19995566 -13.215093 1.9112395 -524.04072 0 445500 -524.04073 -524.04073 -2.2618142 -3.6255152 -0.69098307 -2.4689443 -524.04073 0 445600 -524.04073 -524.04073 0.56591804 0.67928952 0.48043641 0.53802818 -524.04073 0 445690 -524.04073 -524.04073 -6.3292619e-05 0.00068275277 0.00070670146 -0.0015793321 -524.04073 0 Loop time of 0.37077 on 1 procs for 407 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.036600227 -524.040728364 -524.040728364 Force two-norm initial, final = 0.781043 1.48761e-06 Force max component initial, final = 0.703102 1.25641e-06 Final line search alpha, max atom move = 1 1.25641e-06 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2997 | 0.2997 | 0.2997 | 0.0 | 80.83 Neigh | 0.032465 | 0.032465 | 0.032465 | 0.0 | 8.76 Comm | 0.011139 | 0.011139 | 0.011139 | 0.0 | 3.00 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.01 Modify | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.08 Other | | 0.02713 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 84 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 445690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445690 -523.93722 -523.93722 251.13272 -112.36883 34.449707 831.31729 -523.93722 0 445700 -523.93994 -523.93994 -46.298193 -17.169835 -32.511266 -89.213479 -523.93994 0 445800 -523.94084 -523.94084 -10.319877 -15.199402 -6.1935832 -9.5666442 -523.94084 0 445900 -523.94085 -523.94085 -0.46742764 -1.3601946 0.34829025 -0.39037855 -523.94085 0 446000 -523.94085 -523.94085 -0.13934713 -0.53571768 -0.20099063 0.31866692 -523.94085 0 446100 -523.94085 -523.94085 0.31630368 0.19669048 0.49392385 0.25829673 -523.94085 0 446200 -523.94085 -523.94085 0.15754262 0.36138163 0.0020339959 0.10921225 -523.94085 0 446255 -523.94085 -523.94085 -0.016282254 -0.017912859 -0.014021436 -0.016912467 -523.94085 0 Loop time of 0.501107 on 1 procs for 565 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.937220532 -523.940848405 -523.940848405 Force two-norm initial, final = 0.71839 3.57805e-05 Force max component initial, final = 0.661601 1.42615e-05 Final line search alpha, max atom move = 1 1.42615e-05 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41509 | 0.41509 | 0.41509 | 0.0 | 82.83 Neigh | 0.032845 | 0.032845 | 0.032845 | 0.0 | 6.55 Comm | 0.014716 | 0.014716 | 0.014716 | 0.0 | 2.94 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.08 Other | | 0.03797 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 446255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446255 -523.85311 -523.85311 295.37016 64.462424 54.055411 767.59264 -523.85311 0 446300 -523.856 -523.856 -218.22172 -310.0453 -61.800568 -282.81928 -523.856 0 446400 -523.8562 -523.8562 2.6705813 3.4277626 2.6377397 1.9462415 -523.8562 0 446500 -523.8562 -523.8562 2.3637798 3.5075587 2.5647171 1.0190635 -523.8562 0 446600 -523.8562 -523.8562 1.7956918 2.2974796 1.936688 1.1529078 -523.8562 0 446700 -523.8562 -523.8562 0.073230424 0.44470569 -0.41211832 0.1871039 -523.8562 0 446754 -523.8562 -523.8562 0.030751391 0.014545332 0.055000101 0.02270874 -523.8562 0 Loop time of 0.45082 on 1 procs for 499 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 = -523.853105726 -523.856201032 -523.856201032 Force two-norm initial, final = 0.658122 7.67092e-05 Force max component initial, final = 0.611092 4.38027e-05 Final line search alpha, max atom move = 1 4.38027e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36646 | 0.36646 | 0.36646 | 0.0 | 81.29 Neigh | 0.036827 | 0.036827 | 0.036827 | 0.0 | 8.17 Comm | 0.013512 | 0.013512 | 0.013512 | 0.0 | 3.00 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.08 Other | | 0.0336 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 94 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 446754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446754 -523.78923 -523.78923 326.14212 251.68372 45.247272 681.49536 -523.78923 0 446800 -523.7915 -523.7915 -11.492846 9.1138094 -13.577249 -30.015097 -523.7915 0 446900 -523.79169 -523.79169 0.034162621 -0.6660757 0.64997848 0.11858508 -523.79169 0 447000 -523.79169 -523.79169 -3.3969795 -3.5202542 -0.63253703 -6.0381473 -523.79169 0 447100 -523.79169 -523.79169 -0.13525274 -0.10208693 -0.2618907 -0.041780605 -523.79169 0 447200 -523.79169 -523.79169 0.014673656 0.010302834 0.015453258 0.018264877 -523.79169 0 447292 -523.79169 -523.79169 0.0079027685 0.0059387788 0.0077274139 0.010042113 -523.79169 0 Loop time of 0.467216 on 1 procs for 538 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.789227966 -523.791693703 -523.791693703 Force two-norm initial, final = 0.612765 1.1175e-05 Force max component initial, final = 0.542751 7.99822e-06 Final line search alpha, max atom move = 1 7.99822e-06 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39552 | 0.39552 | 0.39552 | 0.0 | 84.65 Neigh | 0.022378 | 0.022378 | 0.022378 | 0.0 | 4.79 Comm | 0.013231 | 0.013231 | 0.013231 | 0.0 | 2.83 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.08 Other | | 0.03563 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 57 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 447292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447292 -523.7483 -523.7483 251.94566 231.58285 8.5838849 515.67023 -523.7483 0 447300 -523.7491 -523.7491 267.55525 120.20136 491.76168 190.70273 -523.7491 0 447400 -523.74969 -523.74969 -24.146859 -0.7291488 -13.666624 -58.044804 -523.74969 0 447500 -523.74971 -523.74971 0.094124631 -1.3376102 0.51066742 1.1093167 -523.74971 0 447600 -523.74971 -523.74971 0.32511606 0.32741746 0.45602965 0.19190107 -523.74971 0 447700 -523.74971 -523.74971 -0.010152298 -0.047882372 -0.086157486 0.10358296 -523.74971 0 447800 -523.74971 -523.74971 -0.15001978 -0.1699004 -0.044692705 -0.23546624 -523.74971 0 447900 -523.74971 -523.74971 -0.033569712 -0.026140541 -0.075458856 0.00089026021 -523.74971 0 447932 -523.74971 -523.74971 0.011369675 -0.00063002647 0.019914016 0.014825034 -523.74971 0 Loop time of 0.569708 on 1 procs for 640 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 = -523.748301918 -523.749705753 -523.749705753 Force two-norm initial, final = 0.472042 2.01533e-05 Force max component initial, final = 0.41085 1.58717e-05 Final line search alpha, max atom move = 1 1.58717e-05 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47111 | 0.47111 | 0.47111 | 0.0 | 82.69 Neigh | 0.0388 | 0.0388 | 0.0388 | 0.0 | 6.81 Comm | 0.01652 | 0.01652 | 0.01652 | 0.0 | 2.90 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00048733 | 0.00048733 | 0.00048733 | 0.0 | 0.09 Other | | 0.0427 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 100 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 447932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447932 -523.72625 -523.72625 81.594604 -20.423377 -19.651911 284.8591 -523.72625 0 448000 -523.72664 -523.72664 -8.2886826 -14.426922 -9.0947466 -1.3443787 -523.72664 0 448100 -523.72665 -523.72665 -0.1680618 -1.4783922 0.32239394 0.65181287 -523.72665 0 448200 -523.72665 -523.72665 -0.095903436 0.35663857 -0.56607776 -0.078271118 -523.72665 0 448300 -523.72665 -523.72665 -0.25541385 0.10456638 -0.39913207 -0.47167587 -523.72665 0 448372 -523.72665 -523.72665 -0.005667244 -0.0075615395 -0.0072194058 -0.0022207867 -523.72665 0 Loop time of 0.37803 on 1 procs for 440 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 = -523.726253006 -523.726649922 -523.726649922 Force two-norm initial, final = 0.238354 1.02802e-05 Force max component initial, final = 0.227029 6.02744e-06 Final line search alpha, max atom move = 1 6.02744e-06 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32244 | 0.32244 | 0.32244 | 0.0 | 85.30 Neigh | 0.015525 | 0.015525 | 0.015525 | 0.0 | 4.11 Comm | 0.010628 | 0.010628 | 0.010628 | 0.0 | 2.81 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.02 Modify | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.08 Other | | 0.02906 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 40 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 448372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448372 -523.72017 -523.72017 42.599556 5.7525513 -23.69809 145.74421 -523.72017 0 448400 -523.72022 -523.72022 -0.84817169 26.862621 -17.99142 -11.415716 -523.72022 0 448500 -523.72024 -523.72024 0.69965495 1.0792816 -0.57180697 1.5914902 -523.72024 0 448581 -523.72024 -523.72024 -0.0079520952 0.00084349857 -0.019806445 -0.0048933397 -523.72024 0 Loop time of 0.186639 on 1 procs for 209 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 = -523.720172075 -523.720243688 -523.720243688 Force two-norm initial, final = 0.11992 3.31006e-05 Force max component initial, final = 0.116174 1.57893e-05 Final line search alpha, max atom move = 1 1.57893e-05 Iterations, force evaluations = 209 418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15476 | 0.15476 | 0.15476 | 0.0 | 82.92 Neigh | 0.012476 | 0.012476 | 0.012476 | 0.0 | 6.68 Comm | 0.0054104 | 0.0054104 | 0.0054104 | 0.0 | 2.90 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.01 Modify | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.08 Other | | 0.01382 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 448581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448581 -523.73057 -523.73057 21.204664 75.499578 -21.09929 9.2137045 -523.73057 0 448600 -523.73059 -523.73059 10.238852 13.971079 9.5629394 7.1825387 -523.73059 0 448700 -523.73059 -523.73059 1.1955123 0.88211135 2.4477154 0.25671017 -523.73059 0 448800 -523.73059 -523.73059 -0.13002839 -0.16782087 -0.30333206 0.081067744 -523.73059 0 448900 -523.73059 -523.73059 0.01750346 0.06249781 0.063217401 -0.073204829 -523.73059 0 449000 -523.73059 -523.73059 0.0035351695 0.014463338 -0.010119845 0.0062620156 -523.73059 0 449070 -523.73059 -523.73059 7.8348955e-07 -1.2425444e-05 -2.0798944e-05 3.5574857e-05 -523.73059 0 Loop time of 0.409863 on 1 procs for 489 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 = -523.730572063 -523.7305903 -523.7305903 Force two-norm initial, final = 0.0668475 3.96248e-08 Force max component initial, final = 0.0601859 2.83593e-08 Final line search alpha, max atom move = 1 2.83593e-08 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36317 | 0.36317 | 0.36317 | 0.0 | 88.61 Neigh | 0.0031209 | 0.0031209 | 0.0031209 | 0.0 | 0.76 Comm | 0.010737 | 0.010737 | 0.010737 | 0.0 | 2.62 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.01 Modify | 0.0003283 | 0.0003283 | 0.0003283 | 0.0 | 0.08 Other | | 0.03245 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 449070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449070 -523.75718 -523.75718 -59.905497 48.632466 -42.272178 -186.07678 -523.75718 0 449100 -523.75748 -523.75748 28.814531 -15.399958 3.463162 98.38039 -523.75748 0 449200 -523.75753 -523.75753 -2.7175761 -3.3831694 -4.7720074 0.002448661 -523.75753 0 449300 -523.75753 -523.75753 0.40619521 0.54484923 0.039900129 0.63383628 -523.75753 0 449400 -523.75753 -523.75753 -0.044801239 -0.090394292 -0.032462394 -0.011547031 -523.75753 0 449500 -523.75753 -523.75753 -0.00066162758 -0.00035120375 -0.0010129698 -0.00062070923 -523.75753 0 449600 -523.75753 -523.75753 -1.1259995e-06 -1.3301539e-06 -9.9930451e-07 -1.0485401e-06 -523.75753 0 449678 -523.75753 -523.75753 3.6605965e-09 6.9557874e-09 2.4251931e-08 -2.0225929e-08 -523.75753 0 Loop time of 0.517384 on 1 procs for 608 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.757179615 -523.757526783 -523.757526783 Force two-norm initial, final = 0.173427 2.90899e-11 Force max component initial, final = 0.148334 1.93305e-11 Final line search alpha, max atom move = 1 1.93305e-11 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44962 | 0.44962 | 0.44962 | 0.0 | 86.90 Neigh | 0.013243 | 0.013243 | 0.013243 | 0.0 | 2.56 Comm | 0.014008 | 0.014008 | 0.014008 | 0.0 | 2.71 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.09 Other | | 0.04 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 449678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449678 -523.80275 -523.80275 -267.03606 -220.46211 -89.910149 -490.73592 -523.80275 0 449700 -523.80405 -523.80405 -85.194036 -49.579827 -58.724515 -147.27777 -523.80405 0 449800 -523.80436 -523.80436 -3.9809763 -8.0645437 -7.5940341 3.715649 -523.80436 0 449900 -523.80436 -523.80436 2.0504049 4.3529819 3.3479562 -1.5497235 -523.80436 0 450000 -523.80436 -523.80436 0.31172227 0.62687741 -0.27299008 0.58127949 -523.80436 0 450093 -523.80436 -523.80436 0.00016466846 -0.0018954288 -0.0016972016 0.0040866358 -523.80436 0 Loop time of 0.376964 on 1 procs for 415 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.802753585 -523.804361561 -523.804361561 Force two-norm initial, final = 0.459112 8.93453e-06 Force max component initial, final = 0.391144 3.25705e-06 Final line search alpha, max atom move = 1 3.25705e-06 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30771 | 0.30771 | 0.30771 | 0.0 | 81.63 Neigh | 0.029699 | 0.029699 | 0.029699 | 0.0 | 7.88 Comm | 0.011229 | 0.011229 | 0.011229 | 0.0 | 2.98 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.08 Other | | 0.02798 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 450093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450093 -523.87115 -523.87115 -342.49384 -210.6911 -115.14405 -701.64636 -523.87115 0 450100 -523.87271 -523.87271 -36.301509 -84.82235 -49.313025 25.230849 -523.87271 0 450200 -523.87394 -523.87394 -1.8576514 -19.656283 25.511007 -11.427679 -523.87394 0 450300 -523.87397 -523.87397 -10.561643 -13.74876 0.25627219 -18.19244 -523.87397 0 450400 -523.87397 -523.87397 0.08655059 -0.089296017 -0.061684799 0.41063259 -523.87397 0 450500 -523.87397 -523.87397 0.043502628 0.042142699 0.036929665 0.051435519 -523.87397 0 450600 -523.87397 -523.87397 5.0772023e-05 0.00013558532 -7.2578718e-05 8.930947e-05 -523.87397 0 450700 -523.87397 -523.87397 2.8673286e-06 3.2377075e-05 3.9858241e-06 -2.7760913e-05 -523.87397 0 450783 -523.87397 -523.87397 -4.6857075e-07 -4.5292115e-07 -8.0816279e-07 -1.4462832e-07 -523.87397 0 Loop time of 0.625319 on 1 procs for 690 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.871154742 -523.873973816 -523.873973816 Force two-norm initial, final = 0.623813 8.53333e-10 Force max component initial, final = 0.559048 6.43638e-10 Final line search alpha, max atom move = 1 6.43638e-10 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51192 | 0.51192 | 0.51192 | 0.0 | 81.87 Neigh | 0.047665 | 0.047665 | 0.047665 | 0.0 | 7.62 Comm | 0.018445 | 0.018445 | 0.018445 | 0.0 | 2.95 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.08 Other | | 0.04667 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 120 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 : 450783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450783 -523.95986 -523.95986 -319.27562 -25.287149 -100.93901 -831.60072 -523.95986 0 450800 -523.96271 -523.96271 -133.29753 -78.652337 -6.0324138 -315.20783 -523.96271 0 450900 -523.9634 -523.9634 -42.602372 -20.642768 -52.927563 -54.236786 -523.9634 0 451000 -523.96341 -523.96341 0.91637366 3.0149902 0.80260862 -1.0684778 -523.96341 0 451092 -523.96341 -523.96341 0.0012813592 -0.017656404 0.022417313 -0.00091683093 -523.96341 0 Loop time of 0.290745 on 1 procs for 309 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 = -523.959856056 -523.963412951 -523.963412951 Force two-norm initial, final = 0.707056 2.67375e-05 Force max component initial, final = 0.662303 1.78467e-05 Final line search alpha, max atom move = 1 1.78467e-05 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22899 | 0.22899 | 0.22899 | 0.0 | 78.76 Neigh | 0.031957 | 0.031957 | 0.031957 | 0.0 | 10.99 Comm | 0.0089378 | 0.0089378 | 0.0089378 | 0.0 | 3.07 Output | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.01 Modify | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.08 Other | | 0.02061 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 82 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 451092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451092 -524.06355 -524.06355 -300.49382 128.41759 -75.391334 -954.50772 -524.06355 0 451100 -524.06623 -524.06623 -319.96542 -652.62832 -45.80644 -261.4615 -524.06623 0 451200 -524.06772 -524.06772 9.0465935 30.419034 25.074648 -28.353901 -524.06772 0 451300 -524.0678 -524.0678 -1.1461454 -2.06331 -1.8638429 0.48871668 -524.0678 0 451400 -524.0678 -524.0678 -0.32347614 0.62834797 -0.52318138 -1.075595 -524.0678 0 451500 -524.0678 -524.0678 -0.034280735 -0.027184753 -0.035443532 -0.04021392 -524.0678 0 451600 -524.0678 -524.0678 -0.00015746555 -0.00036629389 -1.7191729e-06 -0.0001043836 -524.0678 0 451626 -524.0678 -524.0678 -6.5347415e-06 -1.6659624e-05 -3.842831e-06 8.9823044e-07 -524.0678 0 Loop time of 0.487454 on 1 procs for 534 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.063554188 -524.067803865 -524.067803865 Force two-norm initial, final = 0.812573 2.56164e-08 Force max component initial, final = 0.759878 1.32563e-08 Final line search alpha, max atom move = 1 1.32563e-08 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39727 | 0.39727 | 0.39727 | 0.0 | 81.50 Neigh | 0.039466 | 0.039466 | 0.039466 | 0.0 | 8.10 Comm | 0.014468 | 0.014468 | 0.014468 | 0.0 | 2.97 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.08 Other | | 0.03577 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 100 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 451626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451626 -524.17703 -524.17703 -303.26064 213.66164 -48.815135 -1074.6284 -524.17703 0 451700 -524.18177 -524.18177 -17.23504 -16.492101 78.191108 -113.40413 -524.18177 0 451800 -524.18195 -524.18195 6.9103532 8.5866137 2.0379607 10.106485 -524.18195 0 451900 -524.18195 -524.18195 -1.2493941 -1.6203255 -2.2472976 0.11944075 -524.18195 0 452000 -524.18195 -524.18195 -2.6370407 -3.9988694 -0.98426539 -2.9279872 -524.18195 0 452100 -524.18195 -524.18195 0.069674729 -0.022405197 0.15537757 0.076051813 -524.18195 0 452176 -524.18195 -524.18195 0.023982743 0.050865597 0.015948209 0.0051344226 -524.18195 0 Loop time of 0.492097 on 1 procs for 550 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.177027338 -524.181954281 -524.181954281 Force two-norm initial, final = 0.919095 6.06488e-05 Force max component initial, final = 0.855183 4.04583e-05 Final line search alpha, max atom move = 1 4.04583e-05 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40757 | 0.40757 | 0.40757 | 0.0 | 82.82 Neigh | 0.033398 | 0.033398 | 0.033398 | 0.0 | 6.79 Comm | 0.014186 | 0.014186 | 0.014186 | 0.0 | 2.88 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.08 Other | | 0.03647 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 452176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452176 -524.2952 -524.2952 -359.40815 168.25095 -44.721277 -1201.7541 -524.2952 0 452200 -524.2999 -524.2999 194.26592 94.21465 185.37116 303.21195 -524.2999 0 452300 -524.30095 -524.30095 -0.76788026 -53.125049 20.882833 29.938575 -524.30095 0 452400 -524.301 -524.301 -0.050107164 -0.81524743 1.7006537 -1.0357277 -524.301 0 452500 -524.301 -524.301 -0.53631206 -0.41296694 -0.9988752 -0.19709404 -524.301 0 452600 -524.301 -524.301 0.046293435 0.056246961 0.13360104 -0.050967697 -524.301 0 452700 -524.301 -524.301 0.0010109485 -0.0015454526 0.0043600302 0.00021826777 -524.301 0 452800 -524.301 -524.301 5.8981953e-05 0.00032735664 -0.00013657545 -1.3835328e-05 -524.301 0 452900 -524.301 -524.301 1.955513e-05 1.9718013e-05 1.5080238e-05 2.3867138e-05 -524.301 0 453000 -524.301 -524.301 -1.2747299e-08 -6.0390191e-08 -6.5281179e-08 8.7429471e-08 -524.301 0 453008 -524.301 -524.301 -1.0827335e-08 -1.0869499e-08 -4.3895126e-09 -1.7222994e-08 -524.301 0 Loop time of 0.733761 on 1 procs for 832 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.295201184 -524.300999698 -524.300999698 Force two-norm initial, final = 1.01561 2.97077e-11 Force max component initial, final = 0.956011 1.37026e-11 Final line search alpha, max atom move = 1 1.37026e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61668 | 0.61668 | 0.61668 | 0.0 | 84.04 Neigh | 0.040342 | 0.040342 | 0.040342 | 0.0 | 5.50 Comm | 0.020812 | 0.020812 | 0.020812 | 0.0 | 2.84 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.08 Other | | 0.05519 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 106 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 453008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453008 -524.41734 -524.41734 -565.3708 -83.522758 -87.604926 -1524.9847 -524.41734 0 453100 -524.42584 -524.42584 -12.234584 15.443237 -18.722984 -33.424004 -524.42584 0 453200 -524.42591 -524.42591 8.1245475 10.895542 0.26883829 13.209262 -524.42591 0 453300 -524.42591 -524.42591 -1.3471144 -4.0084396 3.0814017 -3.1143054 -524.42591 0 453400 -524.42592 -524.42592 2.2118625 2.4814255 1.7444789 2.4096831 -524.42592 0 453500 -524.42592 -524.42592 0.59238514 0.21746661 0.42709387 1.1325949 -524.42592 0 453600 -524.42592 -524.42592 0.058910741 0.06100116 0.068092719 0.047638343 -524.42592 0 453624 -524.42592 -524.42592 -0.0030464147 0.0049727151 0.00053646343 -0.014648423 -524.42592 0 Loop time of 0.565586 on 1 procs for 616 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 = -524.417344236 -524.425916112 -524.425916112 Force two-norm initial, final = 1.26688 2.19307e-05 Force max component initial, final = 1.21268 1.16494e-05 Final line search alpha, max atom move = 1 1.16494e-05 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45982 | 0.45982 | 0.45982 | 0.0 | 81.30 Neigh | 0.047309 | 0.047309 | 0.047309 | 0.0 | 8.36 Comm | 0.01674 | 0.01674 | 0.01674 | 0.0 | 2.96 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.08 Other | | 0.04118 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 124 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 453624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453624 -524.54794 -524.54794 -673.34038 -164.17487 -81.39275 -1774.4535 -524.54794 0 453700 -524.55746 -524.55746 36.986413 128.92053 71.040499 -89.001791 -524.55746 0 453800 -524.55774 -524.55774 0.089046992 -15.148248 -1.023382 16.438771 -524.55774 0 453900 -524.55775 -524.55775 0.73713265 1.0244053 0.61015002 0.5768426 -524.55775 0 454000 -524.55775 -524.55775 -0.029319466 -0.10385419 0.065570868 -0.049675072 -524.55775 0 454100 -524.55775 -524.55775 -0.00521164 -0.017734844 0.010762502 -0.0086625781 -524.55775 0 454200 -524.55775 -524.55775 -0.00034697186 -0.00038971848 -0.00036528308 -0.00028591404 -524.55775 0 454241 -524.55775 -524.55775 -3.8940824e-05 -6.4487608e-05 -7.1636005e-06 -4.5171264e-05 -524.55775 0 Loop time of 0.554917 on 1 procs for 617 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.547938085 -524.557746825 -524.557746825 Force two-norm initial, final = 1.46533 8.16275e-08 Force max component initial, final = 1.41025 5.12151e-08 Final line search alpha, max atom move = 1 5.12151e-08 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45669 | 0.45669 | 0.45669 | 0.0 | 82.30 Neigh | 0.040522 | 0.040522 | 0.040522 | 0.0 | 7.30 Comm | 0.016229 | 0.016229 | 0.016229 | 0.0 | 2.92 Output | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.02 Modify | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.08 Other | | 0.04096 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 106 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 454241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454241 -524.67866 -524.67866 -574.44127 -92.663102 -23.182991 -1607.4777 -524.67866 0 454300 -524.68612 -524.68612 -27.171047 -48.780112 -14.183988 -18.549039 -524.68612 0 454400 -524.68634 -524.68634 -0.63735444 -23.877561 -6.0946076 28.060105 -524.68634 0 454500 -524.68635 -524.68635 -3.8772387 -0.58636914 -4.2513837 -6.7939631 -524.68635 0 454600 -524.68635 -524.68635 0.26655758 0.30673196 0.27677836 0.21616243 -524.68635 0 454700 -524.68635 -524.68635 0.013714494 0.014012327 0.0126919 0.014439256 -524.68635 0 454749 -524.68635 -524.68635 -0.00010860467 -9.497397e-05 -0.00016539605 -6.5443989e-05 -524.68635 0 Loop time of 0.466771 on 1 procs for 508 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 = -524.678658638 -524.686348885 -524.686348885 Force two-norm initial, final = 1.32374 8.92367e-07 Force max component initial, final = 1.27677 2.07604e-07 Final line search alpha, max atom move = 1 2.07604e-07 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37769 | 0.37769 | 0.37769 | 0.0 | 80.92 Neigh | 0.040255 | 0.040255 | 0.040255 | 0.0 | 8.62 Comm | 0.014056 | 0.014056 | 0.014056 | 0.0 | 3.01 Output | 6.3419e-05 | 6.3419e-05 | 6.3419e-05 | 0.0 | 0.01 Modify | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.08 Other | | 0.03432 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 104 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 454749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454749 -524.79204 -524.79204 -449.50817 -93.616856 33.923876 -1288.8315 -524.79204 0 454800 -524.79661 -524.79661 -6.8423096 6.7652829 2.2865719 -29.578784 -524.79661 0 454900 -524.79685 -524.79685 3.7030313 6.9501127 1.9081634 2.2508178 -524.79685 0 455000 -524.79685 -524.79685 1.5380079 1.983458 1.9857262 0.64483954 -524.79685 0 455100 -524.79685 -524.79685 1.0633645 1.1308441 1.0078158 1.0514335 -524.79685 0 455200 -524.79685 -524.79685 -0.71036491 0.11468561 -1.0153908 -1.2303896 -524.79685 0 455300 -524.79685 -524.79685 -0.21779362 -0.030704311 -0.073579267 -0.54909729 -524.79685 0 455400 -524.79685 -524.79685 0.0067202554 0.072839897 0.0030310858 -0.055710216 -524.79685 0 455500 -524.79685 -524.79685 -0.0025804651 -0.0036032805 -0.0029822549 -0.00115586 -524.79685 0 455536 -524.79685 -524.79685 -9.2813234e-05 -9.0208366e-05 -9.4905975e-05 -9.3325362e-05 -524.79685 0 Loop time of 0.679676 on 1 procs for 787 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.792037292 -524.796853141 -524.796853141 Force two-norm initial, final = 1.06482 1.28321e-07 Force max component initial, final = 1.02318 7.53163e-08 Final line search alpha, max atom move = 1 7.53163e-08 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58262 | 0.58262 | 0.58262 | 0.0 | 85.72 Neigh | 0.024818 | 0.024818 | 0.024818 | 0.0 | 3.65 Comm | 0.018864 | 0.018864 | 0.018864 | 0.0 | 2.78 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.08 Other | | 0.05275 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 455536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455536 -524.8758 -524.8758 -400.9527 -265.60969 25.589064 -962.83746 -524.8758 0 455600 -524.87843 -524.87843 -0.36083536 64.683097 -44.147184 -21.618419 -524.87843 0 455700 -524.87848 -524.87848 -0.62327736 -1.115292 -0.43900623 -0.31553384 -524.87848 0 455800 -524.87848 -524.87848 -1.3939797 -2.7458021 -1.1485189 -0.28761798 -524.87848 0 455900 -524.87848 -524.87848 -0.080650747 -0.41236804 0.24168237 -0.071266568 -524.87848 0 456000 -524.87848 -524.87848 -0.080465685 -0.12614164 -0.20183844 0.086583022 -524.87848 0 456100 -524.87848 -524.87848 -0.065797382 -0.1096676 -0.18932218 0.10159763 -524.87848 0 456200 -524.87848 -524.87848 -0.023818012 -0.033047272 -0.038708772 0.0003020076 -524.87848 0 456300 -524.87848 -524.87848 0.0019881504 0.0020889413 0.0024165202 0.0014589899 -524.87848 0 456324 -524.87848 -524.87848 5.4573511e-05 -0.0016054527 0.0020090857 -0.00023991244 -524.87848 0 Loop time of 0.675175 on 1 procs for 788 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.875798765 -524.878479566 -524.878479566 Force two-norm initial, final = 0.822899 2.61838e-06 Force max component initial, final = 0.764118 1.59392e-06 Final line search alpha, max atom move = 1 1.59392e-06 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58392 | 0.58392 | 0.58392 | 0.0 | 86.48 Neigh | 0.020007 | 0.020007 | 0.020007 | 0.0 | 2.96 Comm | 0.018346 | 0.018346 | 0.018346 | 0.0 | 2.72 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 0.08 Other | | 0.05222 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 456324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456324 -524.9252 -524.9252 -336.56207 -436.22706 40.046999 -613.50616 -524.9252 0 456400 -524.92626 -524.92626 0.56558234 -10.147251 11.674397 0.16960142 -524.92626 0 456500 -524.92629 -524.92629 0.47253646 0.890945 -0.37764845 0.90431283 -524.92629 0 456600 -524.92629 -524.92629 0.36000167 0.12187507 0.33204341 0.62608654 -524.92629 0 456700 -524.92629 -524.92629 0.023943381 0.54556513 -0.2656618 -0.20807319 -524.92629 0 456800 -524.92629 -524.92629 -0.0016941369 0.017010995 -0.10782054 0.085727134 -524.92629 0 456856 -524.92629 -524.92629 -0.016270603 -0.0065344188 -0.023371776 -0.018905615 -524.92629 0 Loop time of 0.47602 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 = -524.925202537 -524.926291146 -524.926291146 Force two-norm initial, final = 0.614948 2.44279e-05 Force max component initial, final = 0.48675 1.85377e-05 Final line search alpha, max atom move = 1 1.85377e-05 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39339 | 0.39339 | 0.39339 | 0.0 | 82.64 Neigh | 0.032943 | 0.032943 | 0.032943 | 0.0 | 6.92 Comm | 0.013872 | 0.013872 | 0.013872 | 0.0 | 2.91 Output | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.01 Modify | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.08 Other | | 0.03536 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19551 ave 19551 max 19551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19551 Ave neighs/atom = 168.543 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 : 456856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456856 -524.93791 -524.93791 -206.83246 -510.04478 123.72368 -234.17627 -524.93791 0 456900 -524.93808 -524.93808 -26.560164 -9.8758858 -48.157994 -21.646612 -524.93808 0 457000 -524.93809 -524.93809 2.2324509 0.54940703 3.6036985 2.5442471 -524.93809 0 457100 -524.93809 -524.93809 -0.71001381 0.77404222 -2.1776182 -0.72646547 -524.93809 0 457200 -524.93809 -524.93809 -0.056045664 -0.389164 0.095000587 0.12602642 -524.93809 0 457291 -524.93809 -524.93809 -0.00099870021 -0.0063878875 -0.01800943 0.021401217 -524.93809 0 Loop time of 0.371548 on 1 procs for 435 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.937910257 -524.938093803 -524.938093803 Force two-norm initial, final = 0.458858 2.39663e-05 Force max component initial, final = 0.404579 1.69747e-05 Final line search alpha, max atom move = 1 1.69747e-05 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32236 | 0.32236 | 0.32236 | 0.0 | 86.76 Neigh | 0.0099473 | 0.0099473 | 0.0099473 | 0.0 | 2.68 Comm | 0.010129 | 0.010129 | 0.010129 | 0.0 | 2.73 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Modify | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 0.08 Other | | 0.02875 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19559 ave 19559 max 19559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19559 Ave neighs/atom = 168.612 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 : 457291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457291 -524.91543 -524.91543 -63.185755 -527.99018 214.33235 124.10056 -524.91543 0 457300 -524.91553 -524.91553 56.181656 99.35664 5.2469017 63.941427 -524.91553 0 457400 -524.91555 -524.91555 0.60361392 -2.6009698 3.8354948 0.57631674 -524.91555 0 457500 -524.91555 -524.91555 0.37974516 -0.040119454 0.85291995 0.32643499 -524.91555 0 457600 -524.91555 -524.91555 0.27601215 0.44335281 0.6503157 -0.26563207 -524.91555 0 457695 -524.91555 -524.91555 0.0063940941 0.0061720965 0.0061579503 0.0068522355 -524.91555 0 Loop time of 0.334478 on 1 procs for 404 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 = -524.915432049 -524.915548155 -524.915548155 Force two-norm initial, final = 0.463945 1.11938e-05 Force max component initial, final = 0.418763 5.4342e-06 Final line search alpha, max atom move = 1 5.4342e-06 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29562 | 0.29562 | 0.29562 | 0.0 | 88.38 Neigh | 0.003087 | 0.003087 | 0.003087 | 0.0 | 0.92 Comm | 0.0087998 | 0.0087998 | 0.0087998 | 0.0 | 2.63 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.02 Modify | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.09 Other | | 0.02663 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 457695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457695 -524.86408 -524.86408 74.972665 -488.03208 282.77564 430.17443 -524.86408 0 457700 -524.86452 -524.86452 -88.954898 -120.13046 -179.87057 33.136336 -524.86452 0 457800 -524.86471 -524.86471 9.2999182 6.7079559 8.0941891 13.097609 -524.86471 0 457900 -524.86471 -524.86471 0.020917564 0.34340904 0.32771088 -0.60836723 -524.86471 0 458000 -524.86471 -524.86471 -0.017006384 -0.16016929 -0.080248225 0.18939837 -524.86471 0 458100 -524.86471 -524.86471 -0.0023663991 0.043332213 0.031841902 -0.082273312 -524.86471 0 458187 -524.86471 -524.86471 3.4376026e-06 1.4865346e-06 2.3324617e-06 6.4938115e-06 -524.86471 0 Loop time of 0.430942 on 1 procs for 492 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.864080381 -524.864714528 -524.864714528 Force two-norm initial, final = 0.573431 1.18529e-08 Force max component initial, final = 0.38706 5.14979e-09 Final line search alpha, max atom move = 1 5.14979e-09 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36163 | 0.36163 | 0.36163 | 0.0 | 83.92 Neigh | 0.023807 | 0.023807 | 0.023807 | 0.0 | 5.52 Comm | 0.012223 | 0.012223 | 0.012223 | 0.0 | 2.84 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00035739 | 0.00035739 | 0.00035739 | 0.0 | 0.08 Other | | 0.03286 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 458187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458187 -524.79371 -524.79371 209.7631 -366.52303 324.74512 671.06721 -524.79371 0 458200 -524.7948 -524.7948 16.718382 -88.920418 145.95079 -6.875226 -524.7948 0 458300 -524.7951 -524.7951 -14.79892 -6.8164773 -16.45931 -21.120973 -524.7951 0 458400 -524.7951 -524.7951 -0.26397166 -2.4470237 -0.58467376 2.2397825 -524.7951 0 458500 -524.7951 -524.7951 -0.38658423 0.44263436 -1.1022041 -0.50018297 -524.7951 0 458600 -524.7951 -524.7951 0.035871228 0.050158969 0.027072833 0.030381882 -524.7951 0 458656 -524.7951 -524.7951 6.7403244e-05 -0.0057424444 -0.0012895582 0.0072342124 -524.7951 0 Loop time of 0.411998 on 1 procs for 469 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.793707759 -524.795100361 -524.795100361 Force two-norm initial, final = 0.67999 9.24657e-06 Force max component initial, final = 0.532258 5.7374e-06 Final line search alpha, max atom move = 1 5.7374e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34491 | 0.34491 | 0.34491 | 0.0 | 83.72 Neigh | 0.023848 | 0.023848 | 0.023848 | 0.0 | 5.79 Comm | 0.011713 | 0.011713 | 0.011713 | 0.0 | 2.84 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.01 Modify | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 0.09 Other | | 0.03111 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 458656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458656 -524.71617 -524.71617 344.35098 -152.78357 342.52441 843.31209 -524.71617 0 458700 -524.71817 -524.71817 -2.2264259 4.3556241 -3.9007905 -7.1341113 -524.71817 0 458800 -524.71829 -524.71829 -4.2639678 -9.7025836 -2.3740945 -0.71522533 -524.71829 0 458900 -524.71829 -524.71829 -0.28499365 -1.2329823 0.7478639 -0.36986255 -524.71829 0 459000 -524.71829 -524.71829 -0.055651661 -0.6766669 0.11409414 0.39561779 -524.71829 0 459100 -524.71829 -524.71829 0.0072284573 0.022491 -0.033838048 0.033032419 -524.71829 0 459200 -524.71829 -524.71829 0.00084771954 -3.4120629e-06 0.0011431227 0.001403448 -524.71829 0 459300 -524.71829 -524.71829 0.0006268653 0.0004884272 0.0011593507 0.00023281803 -524.71829 0 459400 -524.71829 -524.71829 6.8631931e-06 1.063204e-05 3.2685328e-06 6.6890067e-06 -524.71829 0 459500 -524.71829 -524.71829 9.3236416e-09 1.4188882e-08 1.3710159e-08 7.1884503e-11 -524.71829 0 459509 -524.71829 -524.71829 -4.8714723e-10 -4.4801011e-09 -3.3696167e-09 6.3882761e-09 -524.71829 0 Loop time of 0.726756 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 = -524.716165098 -524.718291555 -524.718291555 Force two-norm initial, final = 0.760484 1.16618e-11 Force max component initial, final = 0.668973 5.06749e-12 Final line search alpha, max atom move = 1 5.06749e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62712 | 0.62712 | 0.62712 | 0.0 | 86.29 Neigh | 0.021795 | 0.021795 | 0.021795 | 0.0 | 3.00 Comm | 0.019972 | 0.019972 | 0.019972 | 0.0 | 2.75 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.09 Other | | 0.05711 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 459509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459509 -524.64338 -524.64338 449.07142 79.803869 330.07404 937.33636 -524.64338 0 459600 -524.64595 -524.64595 3.9229206 3.0272278 4.8024706 3.9390635 -524.64595 0 459700 -524.64596 -524.64596 -0.93864957 -0.65712288 -0.62466717 -1.5341587 -524.64596 0 459800 -524.64596 -524.64596 -0.15579751 -0.010145281 0.077945059 -0.5351923 -524.64596 0 459900 -524.64596 -524.64596 -0.0030548898 -0.0069027444 -0.0010499027 -0.0012120224 -524.64596 0 460000 -524.64596 -524.64596 -0.00018576386 -5.3666661e-05 9.4250148e-05 -0.00059787508 -524.64596 0 460100 -524.64596 -524.64596 -6.7526534e-07 7.7675323e-07 1.5826897e-06 -4.3852389e-06 -524.64596 0 460151 -524.64596 -524.64596 1.1454935e-08 -2.5651752e-07 1.2562623e-07 1.6525609e-07 -524.64596 0 Loop time of 0.550949 on 1 procs for 642 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.643379206 -524.645959834 -524.645959834 Force two-norm initial, final = 0.821018 3.00023e-10 Force max component initial, final = 0.743742 2.03605e-10 Final line search alpha, max atom move = 1 2.03605e-10 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4717 | 0.4717 | 0.4717 | 0.0 | 85.62 Neigh | 0.02027 | 0.02027 | 0.02027 | 0.0 | 3.68 Comm | 0.015386 | 0.015386 | 0.015386 | 0.0 | 2.79 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.08 Other | | 0.04305 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 460151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460151 -524.58332 -524.58332 433.64919 119.13346 265.21277 916.60136 -524.58332 0 460200 -524.58561 -524.58561 -44.508882 38.783531 -56.234022 -116.07616 -524.58561 0 460300 -524.58569 -524.58569 1.1971096 -5.5732681 2.1959781 6.9686188 -524.58569 0 460400 -524.58569 -524.58569 -1.2226679 -1.9542624 0.19641264 -1.9101538 -524.58569 0 460500 -524.58569 -524.58569 2.0585117 2.9309151 -0.067199398 3.3118194 -524.58569 0 460600 -524.58569 -524.58569 -0.00049727012 0.0010144293 -0.03990141 0.037395171 -524.58569 0 460700 -524.58569 -524.58569 0.00037622615 -0.0017941473 0.00092269099 0.0020001348 -524.58569 0 460707 -524.58569 -524.58569 -4.8442902e-05 -0.00071097677 0.00014963076 0.0004160173 -524.58569 0 Loop time of 0.479319 on 1 procs for 556 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.583321792 -524.585694017 -524.585694017 Force two-norm initial, final = 0.789049 7.16293e-07 Force max component initial, final = 0.727527 5.64493e-07 Final line search alpha, max atom move = 1 5.64493e-07 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40927 | 0.40927 | 0.40927 | 0.0 | 85.39 Neigh | 0.018707 | 0.018707 | 0.018707 | 0.0 | 3.90 Comm | 0.013413 | 0.013413 | 0.013413 | 0.0 | 2.80 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.08 Other | | 0.03747 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 460707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460707 -524.53828 -524.53828 407.22336 160.80729 200.57843 860.28435 -524.53828 0 460800 -524.54023 -524.54023 31.278972 20.03488 36.527554 37.274481 -524.54023 0 460900 -524.54025 -524.54025 0.27791339 -0.93291593 -0.57756715 2.3442233 -524.54025 0 461000 -524.54025 -524.54025 0.12002052 0.12403897 0.034790433 0.20123216 -524.54025 0 461100 -524.54025 -524.54025 0.018356564 -0.17166572 0.34009159 -0.11335618 -524.54025 0 461200 -524.54025 -524.54025 0.013569322 0.016542571 0.010964704 0.01320069 -524.54025 0 461300 -524.54025 -524.54025 0.0012845709 0.005725135 -0.0042930616 0.0024216392 -524.54025 0 461317 -524.54025 -524.54025 -0.0053502561 -0.0049937488 0.0013411391 -0.012398159 -524.54025 0 Loop time of 0.52876 on 1 procs for 610 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.538276077 -524.540251682 -524.540251682 Force two-norm initial, final = 0.732649 1.49971e-05 Force max component initial, final = 0.683052 9.84408e-06 Final line search alpha, max atom move = 1 9.84408e-06 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44836 | 0.44836 | 0.44836 | 0.0 | 84.80 Neigh | 0.024729 | 0.024729 | 0.024729 | 0.0 | 4.68 Comm | 0.014853 | 0.014853 | 0.014853 | 0.0 | 2.81 Output | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.01 Modify | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.08 Other | | 0.0403 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 461317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461317 -524.50964 -524.50964 323.23437 78.565759 146.14553 744.99182 -524.50964 0 461400 -524.51094 -524.51094 1.6455209 1.2212814 10.735606 -7.0203248 -524.51094 0 461500 -524.51095 -524.51095 3.5806508 5.5492202 1.8483336 3.3443987 -524.51095 0 461600 -524.51095 -524.51095 1.6477391 1.0476968 1.125348 2.7701725 -524.51095 0 461700 -524.51095 -524.51095 0.38169601 0.07510788 0.66969836 0.40028178 -524.51095 0 461800 -524.51095 -524.51095 -0.010778577 0.16670063 -0.094447278 -0.10458908 -524.51095 0 461853 -524.51095 -524.51095 0.0022906157 0.0070344709 -0.017469435 0.017306811 -524.51095 0 Loop time of 0.463185 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 = -524.509644978 -524.510949213 -524.510949213 Force two-norm initial, final = 0.618493 2.17922e-05 Force max component initial, final = 0.591705 1.38791e-05 Final line search alpha, max atom move = 1 1.38791e-05 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39529 | 0.39529 | 0.39529 | 0.0 | 85.34 Neigh | 0.018916 | 0.018916 | 0.018916 | 0.0 | 4.08 Comm | 0.012855 | 0.012855 | 0.012855 | 0.0 | 2.78 Output | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.01 Modify | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.09 Other | | 0.03567 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 49 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 461853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461853 -524.49373 -524.49373 212.3158 -39.822211 87.416088 589.35352 -524.49373 0 461900 -524.49433 -524.49433 -7.7598713 16.354496 -5.6109824 -34.023128 -524.49433 0 462000 -524.49441 -524.49441 -1.0884849 -1.1950903 -0.84060014 -1.2297644 -524.49441 0 462100 -524.49441 -524.49441 0.25886885 1.1477173 0.30198036 -0.67309109 -524.49441 0 462200 -524.49441 -524.49441 0.0052014039 -0.078446593 -0.25190818 0.34595898 -524.49441 0 462300 -524.49441 -524.49441 0.00050881446 -0.00090034159 -0.0081875844 0.010614369 -524.49441 0 462308 -524.49441 -524.49441 0.0032852814 -0.004851773 0.010547822 0.0041597947 -524.49441 0 Loop time of 0.397703 on 1 procs for 455 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 = -524.493726671 -524.494411289 -524.494411289 Force two-norm initial, final = 0.479972 9.83702e-06 Force max component initial, final = 0.468216 8.38157e-06 Final line search alpha, max atom move = 1 8.38157e-06 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33434 | 0.33434 | 0.33434 | 0.0 | 84.07 Neigh | 0.021583 | 0.021583 | 0.021583 | 0.0 | 5.43 Comm | 0.011294 | 0.011294 | 0.011294 | 0.0 | 2.84 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.07 Other | | 0.03014 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 462308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462308 -524.48924 -524.48924 177.83412 55.762279 35.082432 442.65766 -524.48924 0 462400 -524.48954 -524.48954 -0.23745776 -2.3101068 1.0246141 0.57311941 -524.48954 0 462500 -524.48954 -524.48954 1.1402162 0.066046447 1.7543416 1.6002604 -524.48954 0 462600 -524.48954 -524.48954 0.038122325 0.21288705 -0.012643875 -0.085876202 -524.48954 0 462700 -524.48954 -524.48954 0.0010377577 0.00055682535 0.00069053646 0.0018659113 -524.48954 0 462722 -524.48954 -524.48954 -2.0956933e-05 -2.6443164e-05 -1.8788785e-05 -1.7638851e-05 -524.48954 0 Loop time of 0.346575 on 1 procs for 414 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 = -524.489237653 -524.48954149 -524.48954149 Force two-norm initial, final = 0.357859 2.96127e-07 Force max component initial, final = 0.35174 7.39831e-08 Final line search alpha, max atom move = 1 7.39831e-08 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30017 | 0.30017 | 0.30017 | 0.0 | 86.61 Neigh | 0.009253 | 0.009253 | 0.009253 | 0.0 | 2.67 Comm | 0.0094638 | 0.0094638 | 0.0094638 | 0.0 | 2.73 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.09 Other | | 0.02732 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 462722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462722 -524.49548 -524.49548 111.20524 121.13948 -26.305469 238.7817 -524.49548 0 462800 -524.49556 -524.49556 2.9440244 7.4834852 3.5621963 -2.2136084 -524.49556 0 462900 -524.49556 -524.49556 0.17484928 -0.20282371 0.093939232 0.63343233 -524.49556 0 463000 -524.49556 -524.49556 0.093619463 0.43565934 0.1424516 -0.29725255 -524.49556 0 463083 -524.49556 -524.49556 -3.3799821e-05 -0.0025209264 0.0014166299 0.001002897 -524.49556 0 Loop time of 0.308267 on 1 procs for 361 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.495476117 -524.49555793 -524.49555793 Force two-norm initial, final = 0.216411 6.52013e-06 Force max component initial, final = 0.189765 2.0035e-06 Final line search alpha, max atom move = 1 2.0035e-06 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26188 | 0.26188 | 0.26188 | 0.0 | 84.95 Neigh | 0.013314 | 0.013314 | 0.013314 | 0.0 | 4.32 Comm | 0.0087302 | 0.0087302 | 0.0087302 | 0.0 | 2.83 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.01 Modify | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.08 Other | | 0.02406 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 463083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463083 -524.51268 -524.51268 -59.419762 -52.580874 -96.864216 -28.814195 -524.51268 0 463100 -524.51287 -524.51287 -6.7849186 -1.1694874 -15.636396 -3.5488722 -524.51287 0 463200 -524.51288 -524.51288 -0.11181799 0.46187155 -0.53613814 -0.26118737 -524.51288 0 463300 -524.51288 -524.51288 0.072956356 -0.12033795 0.17031321 0.16889381 -524.51288 0 463400 -524.51288 -524.51288 0.0018579604 0.0021215229 0.0010345562 0.0024178022 -524.51288 0 463417 -524.51288 -524.51288 0.0013638564 0.0011623666 0.00058705575 0.0023421468 -524.51288 0 Loop time of 0.277673 on 1 procs for 334 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 = -524.512675989 -524.512877873 -524.512877873 Force two-norm initial, final = 0.120453 2.67289e-06 Force max component initial, final = 0.0769852 1.8614e-06 Final line search alpha, max atom move = 1 1.8614e-06 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24169 | 0.24169 | 0.24169 | 0.0 | 87.04 Neigh | 0.0061245 | 0.0061245 | 0.0061245 | 0.0 | 2.21 Comm | 0.0074985 | 0.0074985 | 0.0074985 | 0.0 | 2.70 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.02 Modify | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.09 Other | | 0.02207 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 463417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463417 -524.54341 -524.54341 -162.7846 -128.86712 -151.30565 -208.18102 -524.54341 0 463500 -524.54399 -524.54399 0.7649822 1.3761539 1.1772367 -0.25844395 -524.54399 0 463600 -524.544 -524.544 0.52686563 0.19103503 -0.29734124 1.6869031 -524.544 0 463700 -524.544 -524.544 -0.19461265 -0.47629336 -0.25070716 0.14316256 -524.544 0 463800 -524.544 -524.544 -0.034798689 -0.057091699 -0.060922315 0.013617946 -524.544 0 463854 -524.544 -524.544 -0.00015775166 0.0093798669 0.0057593587 -0.015612481 -524.544 0 Loop time of 0.369839 on 1 procs for 437 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.543407808 -524.543995418 -524.543995418 Force two-norm initial, final = 0.258866 3.67462e-05 Force max component initial, final = 0.165448 1.24071e-05 Final line search alpha, max atom move = 1 1.24071e-05 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31645 | 0.31645 | 0.31645 | 0.0 | 85.57 Neigh | 0.013225 | 0.013225 | 0.013225 | 0.0 | 3.58 Comm | 0.010488 | 0.010488 | 0.010488 | 0.0 | 2.84 Output | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.01 Modify | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.08 Other | | 0.02932 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 463854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463854 -524.58678 -524.58678 -201.25059 -106.14811 -202.36718 -295.23649 -524.58678 0 463900 -524.5877 -524.5877 72.187307 30.690884 121.40868 64.462355 -524.5877 0 464000 -524.58773 -524.58773 2.2965321 2.5585838 6.6480394 -2.317027 -524.58773 0 464100 -524.58773 -524.58773 1.1569607 -1.4385951 2.6128658 2.2966116 -524.58773 0 464200 -524.58773 -524.58773 0.56310468 0.75969567 -0.53025171 1.4598701 -524.58773 0 464300 -524.58773 -524.58773 -0.0042170009 -0.0083352354 -0.012400608 0.0080848403 -524.58773 0 464307 -524.58773 -524.58773 0.010065877 0.0084009875 0.0086663788 0.013130266 -524.58773 0 Loop time of 0.394537 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 = -524.586782692 -524.587726468 -524.587726468 Force two-norm initial, final = 0.331291 2.17949e-05 Force max component initial, final = 0.234602 1.0433e-05 Final line search alpha, max atom move = 1 1.0433e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3293 | 0.3293 | 0.3293 | 0.0 | 83.46 Neigh | 0.022595 | 0.022595 | 0.022595 | 0.0 | 5.73 Comm | 0.01148 | 0.01148 | 0.01148 | 0.0 | 2.91 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.02 Modify | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.08 Other | | 0.03078 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 464307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464307 -524.64118 -524.64118 -222.26015 -79.344352 -243.30339 -344.1327 -524.64118 0 464400 -524.64237 -524.64237 -2.1727255 2.0843725 2.8733076 -11.475857 -524.64237 0 464500 -524.64237 -524.64237 0.26768905 0.64608922 -1.2184281 1.3754061 -524.64237 0 464600 -524.64237 -524.64237 0.0051560698 0.015181796 -0.0044234807 0.0047098944 -524.64237 0 464700 -524.64237 -524.64237 0.00018483033 0.00017343566 0.00012388352 0.0002571718 -524.64237 0 464747 -524.64237 -524.64237 4.3133167e-06 1.5056548e-06 2.2421109e-06 9.1921844e-06 -524.64237 0 Loop time of 0.381335 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 = -524.641175673 -524.642374737 -524.642374737 Force two-norm initial, final = 0.377577 1.41829e-08 Force max component initial, final = 0.273405 7.30251e-09 Final line search alpha, max atom move = 1 7.30251e-09 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31926 | 0.31926 | 0.31926 | 0.0 | 83.72 Neigh | 0.021527 | 0.021527 | 0.021527 | 0.0 | 5.65 Comm | 0.010985 | 0.010985 | 0.010985 | 0.0 | 2.88 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.08 Other | | 0.0292 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 464747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464747 -524.70063 -524.70063 -139.019 131.57296 -238.42036 -310.2096 -524.70063 0 464800 -524.70159 -524.70159 -3.0481681 -2.7045797 -3.1680313 -3.2718932 -524.70159 0 464900 -524.70161 -524.70161 -0.23517626 -0.082152984 0.33897667 -0.96235247 -524.70161 0 465000 -524.70161 -524.70161 -0.040406339 0.043225242 0.40498952 -0.56943377 -524.70161 0 465100 -524.70161 -524.70161 -0.099605063 -2.7908311 0.98635932 1.5056566 -524.70161 0 465200 -524.70161 -524.70161 0.022427449 0.025607735 -0.16426144 0.20593605 -524.70161 0 465260 -524.70161 -524.70161 0.001141696 0.0036990208 -0.0052966648 0.0050227319 -524.70161 0 Loop time of 0.433286 on 1 procs for 513 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.700631926 -524.701609933 -524.701609933 Force two-norm initial, final = 0.359865 7.31765e-06 Force max component initial, final = 0.246399 4.20685e-06 Final line search alpha, max atom move = 1 4.20685e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37449 | 0.37449 | 0.37449 | 0.0 | 86.43 Neigh | 0.012263 | 0.012263 | 0.012263 | 0.0 | 2.83 Comm | 0.011865 | 0.011865 | 0.011865 | 0.0 | 2.74 Output | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.01 Modify | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.09 Other | | 0.03424 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 465260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465260 -524.7548 -524.7548 -49.477412 320.78439 -209.68132 -259.5353 -524.7548 0 465300 -524.75538 -524.75538 -6.5161037 -21.619203 -0.71181753 2.7827094 -524.75538 0 465400 -524.75542 -524.75542 1.5197432 1.2718191 1.4937357 1.7936748 -524.75542 0 465500 -524.75542 -524.75542 0.50558039 0.35035727 0.61019678 0.55618712 -524.75542 0 465600 -524.75542 -524.75542 -0.07977318 0.059665424 -0.64738137 0.34839641 -524.75542 0 465700 -524.75542 -524.75542 -0.18932195 -0.10881717 -0.29564865 -0.16350005 -524.75542 0 465785 -524.75542 -524.75542 -0.00090365541 0.0016533201 -0.001272304 -0.0030919824 -524.75542 0 Loop time of 0.451245 on 1 procs for 525 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.754804507 -524.755423647 -524.755423647 Force two-norm initial, final = 0.385496 3.04604e-06 Force max component initial, final = 0.254759 2.4557e-06 Final line search alpha, max atom move = 1 2.4557e-06 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38015 | 0.38015 | 0.38015 | 0.0 | 84.24 Neigh | 0.023058 | 0.023058 | 0.023058 | 0.0 | 5.11 Comm | 0.012911 | 0.012911 | 0.012911 | 0.0 | 2.86 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.09 Other | | 0.03468 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 465785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465785 -524.79378 -524.79378 -20.42064 392.05831 -167.00553 -286.3147 -524.79378 0 465800 -524.79407 -524.79407 -63.007299 -103.63478 -30.933798 -54.453323 -524.79407 0 465900 -524.79416 -524.79416 -2.2908611 11.311152 -9.7605374 -8.4231982 -524.79416 0 466000 -524.79417 -524.79417 -0.070348563 -0.62323512 -0.048915286 0.46110471 -524.79417 0 466100 -524.79417 -524.79417 -0.012161847 -0.0027649385 0.048316538 -0.08203714 -524.79417 0 466199 -524.79417 -524.79417 9.5258249e-05 4.7328176e-05 0.00011554126 0.00012290531 -524.79417 0 Loop time of 0.356191 on 1 procs for 414 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.7937819 -524.79416963 -524.79416963 Force two-norm initial, final = 0.414824 1.23851e-06 Force max component initial, final = 0.311339 2.69269e-07 Final line search alpha, max atom move = 1 2.69269e-07 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29699 | 0.29699 | 0.29699 | 0.0 | 83.38 Neigh | 0.021045 | 0.021045 | 0.021045 | 0.0 | 5.91 Comm | 0.010418 | 0.010418 | 0.010418 | 0.0 | 2.92 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.08 Other | | 0.02741 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 466199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466199 -524.81085 -524.81085 -15.444991 381.41032 -112.15203 -315.59325 -524.81085 0 466200 -524.8109 -524.8109 14.142637 19.96849 -27.476928 49.93635 -524.8109 0 466300 -524.81108 -524.81108 -0.73890482 1.7934014 -13.488182 9.4780665 -524.81108 0 466400 -524.81108 -524.81108 -0.050111204 1.3900772 -0.79881678 -0.74159403 -524.81108 0 466500 -524.81108 -524.81108 0.022033802 0.044241325 -0.041990768 0.063850851 -524.81108 0 466600 -524.81108 -524.81108 0.00056623201 -0.0015897559 -0.0013362957 0.0046247476 -524.81108 0 466610 -524.81108 -524.81108 0.00082397591 0.0021368046 0.00078221757 -0.00044709448 -524.81108 0 Loop time of 0.34326 on 1 procs for 411 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 = -524.810851967 -524.811077044 -524.811077044 Force two-norm initial, final = 0.404469 5.54545e-06 Force max component initial, final = 0.302865 1.69637e-06 Final line search alpha, max atom move = 1 1.69637e-06 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29556 | 0.29556 | 0.29556 | 0.0 | 86.10 Neigh | 0.010528 | 0.010528 | 0.010528 | 0.0 | 3.07 Comm | 0.0096161 | 0.0096161 | 0.0096161 | 0.0 | 2.80 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.08 Other | | 0.02721 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 466610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466610 -524.80175 -524.80175 59.900357 360.66253 -46.529638 -134.43183 -524.80175 0 466700 -524.80185 -524.80185 3.5263811 5.732589 2.4785897 2.3679647 -524.80185 0 466800 -524.80185 -524.80185 -0.54699725 -0.93943938 -0.04272959 -0.65882278 -524.80185 0 466900 -524.80185 -524.80185 0.027257375 0.40968322 -0.59983271 0.27192162 -524.80185 0 467000 -524.80185 -524.80185 -0.034350243 -0.033251707 -0.036316284 -0.033482737 -524.80185 0 467036 -524.80185 -524.80185 -0.00282518 -0.002899324 -0.0017927035 -0.0037835123 -524.80185 0 Loop time of 0.347475 on 1 procs for 426 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 = -524.80175477 -524.801854984 -524.801854984 Force two-norm initial, final = 0.311914 8.6435e-06 Force max component initial, final = 0.286375 3.0045e-06 Final line search alpha, max atom move = 1 3.0045e-06 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3051 | 0.3051 | 0.3051 | 0.0 | 87.81 Neigh | 0.0045521 | 0.0045521 | 0.0045521 | 0.0 | 1.31 Comm | 0.009378 | 0.009378 | 0.009378 | 0.0 | 2.70 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.09 Other | | 0.02809 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 467036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467036 -524.76374 -524.76374 151.18652 284.60803 -4.9210431 173.87256 -524.76374 0 467100 -524.76432 -524.76432 -1.9618661 -8.9811722 -15.671177 18.766751 -524.76432 0 467200 -524.76432 -524.76432 0.091888111 0.23732201 -0.39958681 0.43792913 -524.76432 0 467300 -524.76432 -524.76432 0.031449758 0.089204448 0.055218666 -0.05007384 -524.76432 0 467400 -524.76432 -524.76432 -0.0068478591 -0.0088866307 -0.026236204 0.014579258 -524.76432 0 467500 -524.76432 -524.76432 5.5152146e-05 0.00015307842 0.0001030151 -9.0637081e-05 -524.76432 0 467508 -524.76432 -524.76432 1.0477873e-05 0.00017356723 0.00016269142 -0.00030482504 -524.76432 0 Loop time of 0.38957 on 1 procs for 472 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 = -524.763741503 -524.764323677 -524.764323677 Force two-norm initial, final = 0.292529 6.81153e-07 Force max component initial, final = 0.225992 2.42059e-07 Final line search alpha, max atom move = 1 2.42059e-07 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33931 | 0.33931 | 0.33931 | 0.0 | 87.10 Neigh | 0.0075643 | 0.0075643 | 0.0075643 | 0.0 | 1.94 Comm | 0.010822 | 0.010822 | 0.010822 | 0.0 | 2.78 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.09 Other | | 0.03147 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 467508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467508 -524.69675 -524.69675 175.05119 101.4936 -29.127298 452.78728 -524.69675 0 467600 -524.69835 -524.69835 -35.342632 -6.9197423 -31.803338 -67.304816 -524.69835 0 467700 -524.69836 -524.69836 -0.73751323 -6.1436586 2.2349779 1.696141 -524.69836 0 467800 -524.69836 -524.69836 -0.082854836 -0.2138018 0.020496491 -0.055259196 -524.69836 0 467900 -524.69836 -524.69836 -0.015890554 -0.021570566 -0.010941784 -0.015159311 -524.69836 0 467906 -524.69836 -524.69836 -3.5124202e-05 0.001076337 0.0020454563 -0.0032271659 -524.69836 0 Loop time of 0.357225 on 1 procs for 398 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.696746744 -524.69836334 -524.69836334 Force two-norm initial, final = 0.415376 3.83244e-06 Force max component initial, final = 0.359584 2.56281e-06 Final line search alpha, max atom move = 1 2.56281e-06 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28686 | 0.28686 | 0.28686 | 0.0 | 80.30 Neigh | 0.032125 | 0.032125 | 0.032125 | 0.0 | 8.99 Comm | 0.011064 | 0.011064 | 0.011064 | 0.0 | 3.10 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.00027752 | 0.00027752 | 0.00027752 | 0.0 | 0.08 Other | | 0.02684 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 467906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467906 -524.60399 -524.60399 215.96568 -23.313277 -19.6096 690.81991 -524.60399 0 468000 -524.607 -524.607 0.80574963 -7.1143892 3.3023436 6.2292945 -524.607 0 468100 -524.60701 -524.60701 1.4949518 -0.24194844 3.4347664 1.2920375 -524.60701 0 468200 -524.60701 -524.60701 1.7491686 3.0163599 3.9493448 -1.7181989 -524.60701 0 468300 -524.60701 -524.60701 0.29390564 0.30173191 0.14280764 0.43717737 -524.60701 0 468400 -524.60701 -524.60701 0.43050517 0.84430698 0.70492976 -0.25772124 -524.60701 0 468500 -524.60701 -524.60701 0.04296084 -0.018252354 0.0077527746 0.1393821 -524.60701 0 468600 -524.60701 -524.60701 0.013452363 0.027671421 0.050317285 -0.037631616 -524.60701 0 468661 -524.60701 -524.60701 -0.001538335 -0.013639553 0.026163712 -0.017139164 -524.60701 0 Loop time of 0.628935 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 = -524.603989393 -524.607007628 -524.607007628 Force two-norm initial, final = 0.604044 2.99683e-05 Force max component initial, final = 0.548727 2.07872e-05 Final line search alpha, max atom move = 1 2.07872e-05 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54122 | 0.54122 | 0.54122 | 0.0 | 86.05 Neigh | 0.019678 | 0.019678 | 0.019678 | 0.0 | 3.13 Comm | 0.017593 | 0.017593 | 0.017593 | 0.0 | 2.80 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 0.09 Other | | 0.04981 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 468661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468661 -524.49379 -524.49379 284.49249 -41.569574 17.629647 877.41739 -524.49379 0 468700 -524.49796 -524.49796 -22.826826 2.5763686 -44.970375 -26.086473 -524.49796 0 468800 -524.4982 -524.4982 2.3666889 14.24488 -2.3997191 -4.7450937 -524.4982 0 468900 -524.4982 -524.4982 -0.0033718039 -0.038650789 0.016254116 0.012281262 -524.4982 0 468930 -524.4982 -524.4982 0.018027368 0.016374998 0.0028086551 0.03489845 -524.4982 0 Loop time of 0.251453 on 1 procs for 269 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 = -524.4937873 -524.498199024 -524.498199024 Force two-norm initial, final = 0.760694 3.30271e-05 Force max component initial, final = 0.697127 2.77254e-05 Final line search alpha, max atom move = 1 2.77254e-05 Iterations, force evaluations = 269 538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19468 | 0.19468 | 0.19468 | 0.0 | 77.42 Neigh | 0.030367 | 0.030367 | 0.030367 | 0.0 | 12.08 Comm | 0.0080669 | 0.0080669 | 0.0080669 | 0.0 | 3.21 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.02 Modify | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.07 Other | | 0.01811 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 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 : 468930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468930 -524.37594 -524.37594 355.03567 3.5234809 58.703859 1002.8797 -524.37594 0 469000 -524.38109 -524.38109 -26.814708 -18.638565 -61.976508 0.17094808 -524.38109 0 469100 -524.38119 -524.38119 1.3286779 -0.64878224 2.9677072 1.6671087 -524.38119 0 469200 -524.38119 -524.38119 0.79532269 1.5646282 -0.58198621 1.4033261 -524.38119 0 469300 -524.38119 -524.38119 0.056239323 0.094844244 0.073005826 0.00086789852 -524.38119 0 469400 -524.38119 -524.38119 0.021006432 0.011176407 0.089574775 -0.037731886 -524.38119 0 469500 -524.38119 -524.38119 0.00013847477 6.6866353e-05 0.00016769965 0.00018085832 -524.38119 0 469505 -524.38119 -524.38119 -0.00088328819 -0.00083744528 -0.0016846362 -0.00012778312 -524.38119 0 Loop time of 0.494675 on 1 procs for 575 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 = -524.375937581 -524.381189241 -524.381189241 Force two-norm initial, final = 0.865166 1.50795e-06 Force max component initial, final = 0.797059 1.33936e-06 Final line search alpha, max atom move = 1 1.33936e-06 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41407 | 0.41407 | 0.41407 | 0.0 | 83.71 Neigh | 0.027871 | 0.027871 | 0.027871 | 0.0 | 5.63 Comm | 0.014333 | 0.014333 | 0.014333 | 0.0 | 2.90 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.01 Modify | 0.00043869 | 0.00043869 | 0.00043869 | 0.0 | 0.09 Other | | 0.0379 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 469505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469505 -524.25848 -524.25848 309.76896 -74.026743 22.802723 980.53091 -524.25848 0 469600 -524.2638 -524.2638 0.25284805 -2.9181863 -0.3073277 3.9840581 -524.2638 0 469700 -524.26382 -524.26382 -1.9029051 -3.8875999 -0.34217064 -1.4789448 -524.26382 0 469800 -524.26382 -524.26382 -0.27059499 -0.78213384 -0.38228288 0.35263177 -524.26382 0 469900 -524.26382 -524.26382 0.17774693 -0.11533338 0.79983839 -0.15126421 -524.26382 0 469951 -524.26382 -524.26382 0.0074372547 0.056172471 -0.077039525 0.043178818 -524.26382 0 Loop time of 0.402202 on 1 procs for 446 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 = -524.258482849 -524.263823519 -524.263823519 Force two-norm initial, final = 0.850423 8.83119e-05 Force max component initial, final = 0.77959 6.12725e-05 Final line search alpha, max atom move = 1 6.12725e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32615 | 0.32615 | 0.32615 | 0.0 | 81.09 Neigh | 0.033859 | 0.033859 | 0.033859 | 0.0 | 8.42 Comm | 0.012054 | 0.012054 | 0.012054 | 0.0 | 3.00 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.08 Other | | 0.02975 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 469951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469951 -524.22947 -524.22947 108.35917 45.43813 -61.151072 340.79045 -524.22947 0 470000 -524.2299 -524.2299 -11.441382 -21.663654 9.1418812 -21.802374 -524.2299 0 470100 -524.22992 -524.22992 2.1854369 1.0868525 3.1060376 2.3634205 -524.22992 0 470200 -524.22992 -524.22992 0.13314327 0.57830413 -0.061129967 -0.11774434 -524.22992 0 470300 -524.22992 -524.22992 0.11375944 0.11303971 0.15836587 0.069872736 -524.22992 0 470400 -524.22992 -524.22992 0.0022382809 0.0038201998 -0.0093905848 0.012285227 -524.22992 0 470407 -524.22992 -524.22992 -0.00093290542 0.012459762 -0.0061586989 -0.009099779 -524.22992 0 Loop time of 0.390751 on 1 procs for 456 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 = -524.229466853 -524.229920841 -524.229920841 Force two-norm initial, final = 0.290875 1.37166e-05 Force max component initial, final = 0.271051 9.91117e-06 Final line search alpha, max atom move = 1 9.91117e-06 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33391 | 0.33391 | 0.33391 | 0.0 | 85.45 Neigh | 0.015454 | 0.015454 | 0.015454 | 0.0 | 3.96 Comm | 0.01086 | 0.01086 | 0.01086 | 0.0 | 2.78 Output | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.02 Modify | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.08 Other | | 0.03016 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 470407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470407 -524.10818 -524.10818 204.09153 -266.5313 -22.525753 901.33164 -524.10818 0 470500 -524.11285 -524.11285 2.9363391 6.5513548 4.6371944 -2.379532 -524.11285 0 470600 -524.11285 -524.11285 0.49170758 0.47824732 2.1145213 -1.1176459 -524.11285 0 470700 -524.11286 -524.11286 1.1882124 1.0345793 -0.21597739 2.7460352 -524.11286 0 470800 -524.11286 -524.11286 3.4580811 2.7708695 4.1194322 3.4839417 -524.11286 0 470900 -524.11286 -524.11286 -0.0044231283 -0.0041916992 -0.1057892 0.09671151 -524.11286 0 471000 -524.11286 -524.11286 -0.10538436 -0.1275029 -0.15086038 -0.037789811 -524.11286 0 471002 -524.11286 -524.11286 0.048480776 0.061092818 -0.0077442091 0.09209372 -524.11286 0 Loop time of 0.513921 on 1 procs for 595 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 = -524.108176454 -524.112856025 -524.112856025 Force two-norm initial, final = 0.809979 9.32529e-05 Force max component initial, final = 0.71697 7.32487e-05 Final line search alpha, max atom move = 1 7.32487e-05 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43688 | 0.43688 | 0.43688 | 0.0 | 85.01 Neigh | 0.022708 | 0.022708 | 0.022708 | 0.0 | 4.42 Comm | 0.014421 | 0.014421 | 0.014421 | 0.0 | 2.81 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.08 Other | | 0.03944 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 59 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 : 471002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471002 -523.99761 -523.99761 218.84756 -215.72459 6.2413338 866.02593 -523.99761 0 471100 -524.00186 -524.00186 52.803187 21.75372 32.127646 104.52819 -524.00186 0 471200 -524.00187 -524.00187 0.19406183 0.37695591 0.052966505 0.15226306 -524.00187 0 471300 -524.00187 -524.00187 0.13817304 -0.057984968 0.21721894 0.25528515 -524.00187 0 471400 -524.00187 -524.00187 0.038046411 0.08063625 0.072769443 -0.039266459 -524.00187 0 471470 -524.00187 -524.00187 0.00068199959 -0.00097777808 0.0020694427 0.00095433414 -524.00187 0 Loop time of 0.412105 on 1 procs for 468 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.99760702 -524.001866151 -524.001866151 Force two-norm initial, final = 0.76764 1.9917e-06 Force max component initial, final = 0.6891 1.64715e-06 Final line search alpha, max atom move = 1 1.64715e-06 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34331 | 0.34331 | 0.34331 | 0.0 | 83.31 Neigh | 0.025602 | 0.025602 | 0.025602 | 0.0 | 6.21 Comm | 0.011888 | 0.011888 | 0.011888 | 0.0 | 2.88 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.08 Other | | 0.03091 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 471470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471470 -523.89836 -523.89836 250.97404 -97.067244 37.629373 812.35999 -523.89836 0 471500 -523.90163 -523.90163 -22.854872 11.149677 -92.05831 12.344017 -523.90163 0 471600 -523.90209 -523.90209 -3.810822 -4.9876438 -0.048049125 -6.3967732 -523.90209 0 471700 -523.90209 -523.90209 -0.55559241 -1.1921133 1.5538356e-05 -0.47467943 -523.90209 0 471800 -523.90209 -523.90209 -0.22393143 0.22065788 -0.40709638 -0.48535579 -523.90209 0 471900 -523.90209 -523.90209 -0.0076022195 -0.061597793 0.048646826 -0.0098556916 -523.90209 0 472000 -523.90209 -523.90209 0.0047825038 0.0033817491 -0.0052686789 0.016234441 -523.90209 0 472056 -523.90209 -523.90209 -0.00026273631 -0.0017215058 -0.00077930662 0.0017126035 -523.90209 0 Loop time of 0.515641 on 1 procs for 586 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.898360005 -523.902089202 -523.902089202 Force two-norm initial, final = 0.703933 2.07549e-06 Force max component initial, final = 0.646611 1.37082e-06 Final line search alpha, max atom move = 1 1.37082e-06 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42954 | 0.42954 | 0.42954 | 0.0 | 83.30 Neigh | 0.031327 | 0.031327 | 0.031327 | 0.0 | 6.08 Comm | 0.014977 | 0.014977 | 0.014977 | 0.0 | 2.90 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.08 Other | | 0.03928 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 472056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472056 -523.81533 -523.81533 302.62138 86.575928 68.777166 752.51105 -523.81533 0 472100 -523.81833 -523.81833 13.139339 12.309789 10.901113 16.207115 -523.81833 0 472200 -523.81853 -523.81853 12.259198 -10.842254 25.677153 21.942696 -523.81853 0 472300 -523.81853 -523.81853 0.54801526 -0.65162627 0.84521564 1.4504564 -523.81853 0 472393 -523.81853 -523.81853 0.0012243018 -0.0072456783 -0.019365804 0.030284388 -523.81853 0 Loop time of 0.30665 on 1 procs for 337 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 = -523.815326454 -523.818530106 -523.818530106 Force two-norm initial, final = 0.650154 4.46909e-05 Force max component initial, final = 0.599188 2.41147e-05 Final line search alpha, max atom move = 1 2.41147e-05 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24842 | 0.24842 | 0.24842 | 0.0 | 81.01 Neigh | 0.025824 | 0.025824 | 0.025824 | 0.0 | 8.42 Comm | 0.0092981 | 0.0092981 | 0.0092981 | 0.0 | 3.03 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.01 Modify | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.08 Other | | 0.02282 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 472393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472393 -523.75323 -523.75323 357.64834 290.16682 98.465441 684.31277 -523.75323 0 472400 -523.75474 -523.75474 -23.818588 -264.69789 92.236005 101.00612 -523.75474 0 472500 -523.75588 -523.75588 -27.130809 -7.8396619 -17.928008 -55.624756 -523.75588 0 472600 -523.75589 -523.75589 -3.4709775 -4.02312 -4.3858111 -2.0040013 -523.75589 0 472700 -523.75589 -523.75589 -1.7548864 -1.3191234 -1.7207948 -2.2247408 -523.75589 0 472800 -523.75589 -523.75589 -0.17815249 -0.0093949077 -0.024625769 -0.50043678 -523.75589 0 472900 -523.75589 -523.75589 -0.31584158 -0.54648683 -0.30939358 -0.091644338 -523.75589 0 473000 -523.75589 -523.75589 0.040299355 -0.067775902 0.025793523 0.16288045 -523.75589 0 473100 -523.75589 -523.75589 -0.003452742 0.040634081 0.042099304 -0.093091611 -523.75589 0 473175 -523.75589 -523.75589 0.0028828362 -0.0047748735 -0.0006755334 0.014098915 -523.75589 0 Loop time of 0.668846 on 1 procs for 782 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.753230687 -523.755891686 -523.755891686 Force two-norm initial, final = 0.630873 3.05283e-05 Force max component initial, final = 0.545103 1.12318e-05 Final line search alpha, max atom move = 1 1.12318e-05 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5723 | 0.5723 | 0.5723 | 0.0 | 85.57 Neigh | 0.02565 | 0.02565 | 0.02565 | 0.0 | 3.83 Comm | 0.018598 | 0.018598 | 0.018598 | 0.0 | 2.78 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.09 Other | | 0.05161 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 473175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473175 -523.71422 -523.71422 303.23848 270.54868 103.35402 535.81276 -523.71422 0 473200 -523.71559 -523.71559 -14.112448 -8.5169644 -5.0622241 -28.758154 -523.71559 0 473300 -523.71584 -523.71584 -0.16714016 -0.61667597 0.86270263 -0.74744714 -523.71584 0 473400 -523.71584 -523.71584 -0.3181568 -0.70905814 1.9787367 -2.224149 -523.71584 0 473500 -523.71584 -523.71584 0.014348351 0.091676337 0.036485457 -0.085116739 -523.71584 0 473600 -523.71584 -523.71584 0.00013257395 -0.00157688 0.0031255578 -0.001150956 -523.71584 0 473604 -523.71584 -523.71584 -0.0050126941 -0.033402399 0.018839625 -0.00047530813 -523.71584 0 Loop time of 0.377156 on 1 procs for 429 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.714219941 -523.715843276 -523.715843276 Force two-norm initial, final = 0.507655 3.07671e-05 Force max component initial, final = 0.427002 2.66271e-05 Final line search alpha, max atom move = 1 2.66271e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3153 | 0.3153 | 0.3153 | 0.0 | 83.60 Neigh | 0.022193 | 0.022193 | 0.022193 | 0.0 | 5.88 Comm | 0.010751 | 0.010751 | 0.010751 | 0.0 | 2.85 Output | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.02 Modify | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.09 Other | | 0.02852 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 473604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473604 -523.69355 -523.69355 127.78283 13.678744 64.098479 305.57125 -523.69355 0 473700 -523.69405 -523.69405 3.0737454 2.9496615 3.1114757 3.1600989 -523.69405 0 473800 -523.69405 -523.69405 -0.35567745 -1.5179071 -0.12453389 0.57540861 -523.69405 0 473900 -523.69405 -523.69405 -0.037108919 -0.10370413 -0.21845455 0.21083193 -523.69405 0 474000 -523.69405 -523.69405 -0.00053421146 -0.0015267836 -0.0022290221 0.0021531713 -523.69405 0 474100 -523.69405 -523.69405 1.4962695e-06 -1.9335881e-05 1.9836492e-05 3.988197e-06 -523.69405 0 474195 -523.69405 -523.69405 -4.0973242e-09 -9.4247912e-09 -3.9129919e-09 1.0458106e-09 -523.69405 0 Loop time of 0.504434 on 1 procs for 591 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.693547083 -523.69404928 -523.69404928 Force two-norm initial, final = 0.260384 2.51106e-11 Force max component initial, final = 0.243609 7.51529e-12 Final line search alpha, max atom move = 1 7.51529e-12 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43241 | 0.43241 | 0.43241 | 0.0 | 85.72 Neigh | 0.018632 | 0.018632 | 0.018632 | 0.0 | 3.69 Comm | 0.014025 | 0.014025 | 0.014025 | 0.0 | 2.78 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 0.09 Other | | 0.03887 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 474195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474195 -523.68824 -523.68824 54.961824 19.950285 1.3741196 143.56107 -523.68824 0 474200 -523.68827 -523.68827 -65.974788 -64.925916 -62.317797 -70.680651 -523.68827 0 474300 -523.68832 -523.68832 0.91533385 -0.39250999 0.61398862 2.5245229 -523.68832 0 474400 -523.68832 -523.68832 -0.1028508 -0.42380206 -0.44037091 0.55562056 -523.68832 0 474500 -523.68832 -523.68832 -0.0858121 0.51299936 -0.20615198 -0.56428368 -523.68832 0 474600 -523.68832 -523.68832 -0.53048881 -0.61048676 -0.62100684 -0.35997283 -523.68832 0 474629 -523.68832 -523.68832 -0.0033276737 -0.0056530084 0.0059125533 -0.010242566 -523.68832 0 Loop time of 0.374466 on 1 procs for 434 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 = -523.688240777 -523.688319894 -523.688319894 Force two-norm initial, final = 0.117959 2.21163e-05 Force max component initial, final = 0.114474 8.16726e-06 Final line search alpha, max atom move = 1 8.16726e-06 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32091 | 0.32091 | 0.32091 | 0.0 | 85.70 Neigh | 0.01395 | 0.01395 | 0.01395 | 0.0 | 3.73 Comm | 0.010365 | 0.010365 | 0.010365 | 0.0 | 2.77 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.09 Other | | 0.02886 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 474629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474629 -523.69867 -523.69867 -17.224955 53.316831 -70.572172 -34.419524 -523.69867 0 474700 -523.69871 -523.69871 4.718596 5.4985978 9.2682753 -0.61108519 -523.69871 0 474800 -523.69871 -523.69871 -0.24175828 0.021641451 0.6105411 -1.3574574 -523.69871 0 474900 -523.69871 -523.69871 -0.43876293 0.032442407 -1.1823597 -0.1663715 -523.69871 0 475000 -523.69871 -523.69871 -0.035160964 -0.051869273 -0.025932788 -0.027680831 -523.69871 0 475063 -523.69871 -523.69871 0.013482785 -0.0020092597 -0.01074272 0.053200335 -523.69871 0 Loop time of 0.366974 on 1 procs for 434 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 = -523.69866962 -523.698711524 -523.698711524 Force two-norm initial, final = 0.0809569 4.59614e-05 Force max component initial, final = 0.0562783 4.24247e-05 Final line search alpha, max atom move = 1 4.24247e-05 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32039 | 0.32039 | 0.32039 | 0.0 | 87.31 Neigh | 0.0077775 | 0.0077775 | 0.0077775 | 0.0 | 2.12 Comm | 0.0098398 | 0.0098398 | 0.0098398 | 0.0 | 2.68 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.01 Modify | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.09 Other | | 0.02859 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 475063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475063 -523.72442 -523.72442 -133.3495 5.2013405 -142.07928 -263.17057 -523.72442 0 475100 -523.72486 -523.72486 22.504021 45.199097 -6.6189656 28.931933 -523.72486 0 475200 -523.72497 -523.72497 17.963213 0.23134014 30.192927 23.465372 -523.72497 0 475300 -523.72497 -523.72497 -0.61012378 -1.6112675 0.21961088 -0.43871476 -523.72497 0 475400 -523.72497 -523.72497 1.6853038 1.6381218 2.4942829 0.92350648 -523.72497 0 475500 -523.72497 -523.72497 0.0014834391 -0.012138219 0.0049803063 0.01160823 -523.72497 0 475600 -523.72497 -523.72497 0.00032574581 0.00023141983 0.00086738684 -0.00012156925 -523.72497 0 475673 -523.72497 -523.72497 -3.3060649e-05 -2.6775615e-05 -4.8419524e-05 -2.3986807e-05 -523.72497 0 Loop time of 0.538342 on 1 procs for 610 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.724419398 -523.72497426 -523.72497426 Force two-norm initial, final = 0.253447 5.47624e-08 Force max component initial, final = 0.209858 3.86044e-08 Final line search alpha, max atom move = 1 3.86044e-08 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45268 | 0.45268 | 0.45268 | 0.0 | 84.09 Neigh | 0.029477 | 0.029477 | 0.029477 | 0.0 | 5.48 Comm | 0.01518 | 0.01518 | 0.01518 | 0.0 | 2.82 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.01 Modify | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.08 Other | | 0.04049 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 475673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475673 -523.76875 -523.76875 -334.05725 -264.14366 -170.01209 -568.01598 -523.76875 0 475700 -523.77045 -523.77045 25.60141 -14.720067 49.275673 42.248625 -523.77045 0 475800 -523.77076 -523.77076 -8.4033754 -23.89909 0.97335467 -2.284391 -523.77076 0 475900 -523.77076 -523.77076 5.9115684 12.800816 7.8166143 -2.8827256 -523.77076 0 476000 -523.77076 -523.77076 -1.3575039 0.55345226 -3.7868486 -0.83911551 -523.77076 0 476100 -523.77076 -523.77076 0.86414047 0.9256269 0.73771683 0.92907769 -523.77076 0 476200 -523.77076 -523.77076 -0.0069043043 0.0067560201 -2.0962916e-06 -0.027466837 -523.77076 0 476223 -523.77076 -523.77076 0.015890033 0.020880087 0.014734165 0.012055847 -523.77076 0 Loop time of 0.500917 on 1 procs for 550 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 = -523.768745028 -523.770764557 -523.770764557 Force two-norm initial, final = 0.541252 2.84091e-05 Force max component initial, final = 0.452852 1.66407e-05 Final line search alpha, max atom move = 1 1.66407e-05 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4078 | 0.4078 | 0.4078 | 0.0 | 81.41 Neigh | 0.040684 | 0.040684 | 0.040684 | 0.0 | 8.12 Comm | 0.014826 | 0.014826 | 0.014826 | 0.0 | 2.96 Output | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.02 Modify | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.09 Other | | 0.03709 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 104 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 : 476223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476223 -523.83657 -523.83657 -380.76172 -237.37693 -147.26089 -757.64735 -523.83657 0 476300 -523.83966 -523.83966 11.016722 9.6299572 41.798871 -18.378661 -523.83966 0 476400 -523.83973 -523.83973 -3.0407491 2.9446995 -3.6753908 -8.3915559 -523.83973 0 476500 -523.83973 -523.83973 0.29518599 -0.0020588251 0.4957369 0.39187991 -523.83973 0 476600 -523.83973 -523.83973 -1.8514915 -1.6092901 -2.3552728 -1.5899116 -523.83973 0 476700 -523.83973 -523.83973 0.01984881 0.15285437 -0.031355523 -0.061952415 -523.83973 0 476780 -523.83973 -523.83973 -0.0040329726 -0.001705381 -0.0090304618 -0.0013630751 -523.83973 0 Loop time of 0.501519 on 1 procs for 557 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.836567273 -523.83973036 -523.83973036 Force two-norm initial, final = 0.67602 7.71004e-06 Force max component initial, final = 0.603773 7.19308e-06 Final line search alpha, max atom move = 1 7.19308e-06 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41517 | 0.41517 | 0.41517 | 0.0 | 82.78 Neigh | 0.033301 | 0.033301 | 0.033301 | 0.0 | 6.64 Comm | 0.014628 | 0.014628 | 0.014628 | 0.0 | 2.92 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.08 Other | | 0.03795 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 85 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 : 476780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476780 -523.92542 -523.92542 -345.26633 -42.901067 -113.88602 -879.01191 -523.92542 0 476800 -523.92861 -523.92861 157.29408 358.42527 -75.012856 188.46982 -523.92861 0 476900 -523.92926 -523.92926 -0.90501679 9.7482991 -5.7362391 -6.7271103 -523.92926 0 477000 -523.92926 -523.92926 2.0828275 2.5071856 1.8907511 1.8505457 -523.92926 0 477100 -523.92926 -523.92926 0.53103614 0.88921467 0.62186326 0.082030476 -523.92926 0 477177 -523.92926 -523.92926 -0.037882747 -0.045601741 -0.042862162 -0.02518434 -523.92926 0 Loop time of 0.368701 on 1 procs for 397 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 = -523.925420896 -523.929264642 -523.929264642 Force two-norm initial, final = 0.746319 8.32063e-05 Force max component initial, final = 0.700155 3.63062e-05 Final line search alpha, max atom move = 1 3.63062e-05 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29418 | 0.29418 | 0.29418 | 0.0 | 79.79 Neigh | 0.036521 | 0.036521 | 0.036521 | 0.0 | 9.91 Comm | 0.011272 | 0.011272 | 0.011272 | 0.0 | 3.06 Output | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.01 Modify | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.08 Other | | 0.0264 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 94 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 : 477177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477177 -524.03003 -524.03003 -323.63951 112.66993 -81.554909 -1002.0336 -524.03003 0 477200 -524.03399 -524.03399 -278.64432 -31.333907 -475.8209 -328.77816 -524.03399 0 477300 -524.03457 -524.03457 -0.81248195 -3.30661 2.4249876 -1.5558234 -524.03457 0 477400 -524.03458 -524.03458 2.7960988 2.5112169 2.2806877 3.5963917 -524.03458 0 477500 -524.03458 -524.03458 -0.17166161 -0.48615545 0.72588118 -0.75471057 -524.03458 0 477600 -524.03458 -524.03458 0.51616289 1.7270178 0.92891922 -1.1074483 -524.03458 0 477700 -524.03458 -524.03458 0.079481475 0.086206871 0.044357109 0.10788045 -524.03458 0 Loop time of 0.463961 on 1 procs for 523 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.03003099 -524.034580511 -524.034580511 Force two-norm initial, final = 0.849353 0.000115732 Force max component initial, final = 0.797797 8.58968e-05 Final line search alpha, max atom move = 1 8.58968e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38778 | 0.38778 | 0.38778 | 0.0 | 83.58 Neigh | 0.027961 | 0.027961 | 0.027961 | 0.0 | 6.03 Comm | 0.013211 | 0.013211 | 0.013211 | 0.0 | 2.85 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.01 Modify | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.08 Other | | 0.03456 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 477700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477700 -524.14534 -524.14534 -324.50952 199.52822 -49.024619 -1124.0322 -524.14534 0 477800 -524.15058 -524.15058 9.2553178 7.5191164 6.7265304 13.520307 -524.15058 0 477900 -524.15061 -524.15061 -4.6607574 -4.0338301 -4.2491474 -5.6992948 -524.15061 0 478000 -524.15061 -524.15061 -0.3882382 -0.057119975 -0.71289215 -0.39470247 -524.15061 0 478100 -524.15061 -524.15061 -0.015224611 -0.012454229 -0.018761856 -0.014457748 -524.15061 0 478176 -524.15061 -524.15061 0.0025735934 0.00096789822 0.0042682676 0.0024846145 -524.15061 0 Loop time of 0.432507 on 1 procs for 476 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.145338337 -524.150606314 -524.150606314 Force two-norm initial, final = 0.956604 4.0191e-06 Force max component initial, final = 0.894574 3.39584e-06 Final line search alpha, max atom move = 1 3.39584e-06 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35432 | 0.35432 | 0.35432 | 0.0 | 81.92 Neigh | 0.033272 | 0.033272 | 0.033272 | 0.0 | 7.69 Comm | 0.012699 | 0.012699 | 0.012699 | 0.0 | 2.94 Output | 5.0545e-05 | 5.0545e-05 | 5.0545e-05 | 0.0 | 0.01 Modify | 0.00036144 | 0.00036144 | 0.00036144 | 0.0 | 0.08 Other | | 0.03181 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 85 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 : 478176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478176 -524.26613 -524.26613 -352.25053 203.56369 -24.241029 -1236.0743 -524.26613 0 478200 -524.2714 -524.2714 -197.48621 -297.04933 39.039207 -334.4485 -524.2714 0 478300 -524.27214 -524.27214 3.4307673 17.450093 -0.87414186 -6.2836495 -524.27214 0 478400 -524.27216 -524.27216 -0.45991311 -0.59501951 0.44461241 -1.2293322 -524.27216 0 478500 -524.27216 -524.27216 0.89676459 -0.059806637 0.21263558 2.5374648 -524.27216 0 478600 -524.27216 -524.27216 -0.062345155 -0.28636751 -0.044474175 0.14380622 -524.27216 0 478649 -524.27216 -524.27216 0.0078597112 0.0034854183 0.010030814 0.010062901 -524.27216 0 Loop time of 0.434429 on 1 procs for 473 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 = -524.266127321 -524.272159197 -524.272159197 Force two-norm initial, final = 1.04684 1.36189e-05 Force max component initial, final = 0.983379 8.00669e-06 Final line search alpha, max atom move = 1 8.00669e-06 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35059 | 0.35059 | 0.35059 | 0.0 | 80.70 Neigh | 0.038924 | 0.038924 | 0.038924 | 0.0 | 8.96 Comm | 0.012985 | 0.012985 | 0.012985 | 0.0 | 2.99 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.0003593 | 0.0003593 | 0.0003593 | 0.0 | 0.08 Other | | 0.03151 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 102 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 478649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478649 -524.39045 -524.39045 -568.48832 -49.157132 -87.171708 -1569.1361 -524.39045 0 478700 -524.39877 -524.39877 -114.73849 -127.25703 -243.90836 26.949907 -524.39877 0 478800 -524.39951 -524.39951 1.0476809 -3.2522811 2.3515125 4.0438114 -524.39951 0 478900 -524.39951 -524.39951 6.806235 6.5697833 9.0882322 4.7606894 -524.39951 0 479000 -524.39952 -524.39952 -0.60674013 -1.0737189 -0.24860087 -0.49790062 -524.39952 0 479100 -524.39952 -524.39952 -0.25916701 -0.0690377 -0.054192151 -0.65427119 -524.39952 0 479195 -524.39952 -524.39952 -0.0043084389 -0.010517789 -0.017626762 0.015219234 -524.39952 0 Loop time of 0.498513 on 1 procs for 546 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 = -524.390446963 -524.399515894 -524.399515894 Force two-norm initial, final = 1.30216 3.57426e-05 Force max component initial, final = 1.24788 1.40099e-05 Final line search alpha, max atom move = 1 1.40099e-05 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40524 | 0.40524 | 0.40524 | 0.0 | 81.29 Neigh | 0.041572 | 0.041572 | 0.041572 | 0.0 | 8.34 Comm | 0.014812 | 0.014812 | 0.014812 | 0.0 | 2.97 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00038862 | 0.00038862 | 0.00038862 | 0.0 | 0.08 Other | | 0.03643 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 109 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 479195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479195 -524.52536 -524.52536 -727.49857 -189.79351 -130.1339 -1862.5683 -524.52536 0 479200 -524.53151 -524.53151 -211.32842 -73.94196 -132.56934 -427.47395 -524.53151 0 479300 -524.53623 -524.53623 10.695899 8.271575 4.3172293 19.498892 -524.53623 0 479400 -524.53632 -524.53632 -2.727518 -2.6131012 2.8976858 -8.4671387 -524.53632 0 479500 -524.53632 -524.53632 -0.97159438 -0.84305347 -1.4284971 -0.6432326 -524.53632 0 479600 -524.53632 -524.53632 -0.0086111974 -0.002628064 0.017598848 -0.040804376 -524.53632 0 479665 -524.53632 -524.53632 -0.00042644504 -0.00096225851 -0.00037162126 5.4544645e-05 -524.53632 0 Loop time of 0.443537 on 1 procs for 470 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.525361114 -524.536320467 -524.536320467 Force two-norm initial, final = 1.54236 1.18398e-06 Force max component initial, final = 1.48034 7.64203e-07 Final line search alpha, max atom move = 1 7.64203e-07 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34858 | 0.34858 | 0.34858 | 0.0 | 78.59 Neigh | 0.049545 | 0.049545 | 0.049545 | 0.0 | 11.17 Comm | 0.013787 | 0.013787 | 0.013787 | 0.0 | 3.11 Output | 5.9605e-05 | 5.9605e-05 | 5.9605e-05 | 0.0 | 0.01 Modify | 0.00034952 | 0.00034952 | 0.00034952 | 0.0 | 0.08 Other | | 0.03121 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 130 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 479665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479665 -524.6645 -524.6645 -632.44936 -125.64925 -60.833336 -1710.8655 -524.6645 0 479700 -524.67255 -524.67255 -9.1122957 -26.123226 -13.45236 12.238699 -524.67255 0 479800 -524.6733 -524.6733 15.142392 22.030611 7.0431524 16.353411 -524.6733 0 479900 -524.67331 -524.67331 2.6717156 6.2277046 6.5037165 -4.7162742 -524.67331 0 480000 -524.67332 -524.67332 3.7531595 5.826145 4.7136338 0.71969966 -524.67332 0 480100 -524.67332 -524.67332 0.1369023 -0.27454483 1.0688939 -0.38364216 -524.67332 0 480142 -524.67332 -524.67332 -0.0011328237 -0.002951865 -0.0016206568 0.0011740507 -524.67332 0 Loop time of 0.448426 on 1 procs for 477 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.664504629 -524.673319022 -524.673319022 Force two-norm initial, final = 1.41218 5.37567e-06 Force max component initial, final = 1.35888 2.34302e-06 Final line search alpha, max atom move = 1 2.34302e-06 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35594 | 0.35594 | 0.35594 | 0.0 | 79.37 Neigh | 0.045584 | 0.045584 | 0.045584 | 0.0 | 10.17 Comm | 0.013788 | 0.013788 | 0.013788 | 0.0 | 3.07 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 0.08 Other | | 0.03267 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 118 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 480142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480142 -524.7893 -524.7893 -516.17965 -150.12525 8.7801993 -1407.1939 -524.7893 0 480200 -524.79492 -524.79492 62.786785 127.28811 -2.2288702 63.301111 -524.79492 0 480300 -524.79514 -524.79514 4.6204594 5.3935155 1.9774887 6.4903742 -524.79514 0 480400 -524.79515 -524.79515 -0.87965522 -1.4293206 -1.3029431 0.093298118 -524.79515 0 480500 -524.79515 -524.79515 -0.009635459 -0.0041261726 -0.034414826 0.0096346211 -524.79515 0 480518 -524.79515 -524.79515 -0.0021244621 -0.0020822313 -0.0021331479 -0.0021580072 -524.79515 0 Loop time of 0.334125 on 1 procs for 376 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 = -524.789303926 -524.795145627 -524.795145627 Force two-norm initial, final = 1.16707 3.61556e-06 Force max component initial, final = 1.11709 1.7133e-06 Final line search alpha, max atom move = 1 1.7133e-06 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27869 | 0.27869 | 0.27869 | 0.0 | 83.41 Neigh | 0.020205 | 0.020205 | 0.020205 | 0.0 | 6.05 Comm | 0.0095658 | 0.0095658 | 0.0095658 | 0.0 | 2.86 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.08 Other | | 0.02533 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 480518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480518 -524.88769 -524.88769 -471.98814 -335.31548 12.685604 -1093.3346 -524.88769 0 480600 -524.89116 -524.89116 -41.167213 -60.984395 -31.172954 -31.344291 -524.89116 0 480700 -524.89121 -524.89121 -4.572284 -6.8403274 -2.9512215 -3.925303 -524.89121 0 480800 -524.89121 -524.89121 0.15366781 0.05197103 0.23683286 0.17219955 -524.89121 0 480900 -524.89121 -524.89121 0.0030967766 0.26912371 -0.23763752 -0.022195861 -524.89121 0 481000 -524.89121 -524.89121 -0.00040723149 0.0051962708 -0.011904982 0.0054870167 -524.89121 0 481073 -524.89121 -524.89121 -0.00016969996 -0.00017054127 -0.00016854995 -0.00017000867 -524.89121 0 Loop time of 0.494628 on 1 procs for 555 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 = -524.887690151 -524.89121259 -524.89121259 Force two-norm initial, final = 0.942944 2.48945e-07 Force max component initial, final = 0.867595 1.35289e-07 Final line search alpha, max atom move = 1 1.35289e-07 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41089 | 0.41089 | 0.41089 | 0.0 | 83.07 Neigh | 0.032382 | 0.032382 | 0.032382 | 0.0 | 6.55 Comm | 0.014257 | 0.014257 | 0.014257 | 0.0 | 2.88 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 0.08 Other | | 0.03664 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 Neighbor list builds = 84 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 481073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481073 -524.95301 -524.95301 -359.50624 -446.7489 88.617183 -720.38699 -524.95301 0 481100 -524.9544 -524.9544 -1.8062287 -66.754962 97.980096 -36.64382 -524.9544 0 481200 -524.95453 -524.95453 -0.99125417 -2.2655357 -0.81128361 0.1030568 -524.95453 0 481300 -524.95453 -524.95453 -1.4406346 -3.8168321 -1.4087848 0.90371303 -524.95453 0 481400 -524.95453 -524.95453 -0.063453083 -0.21440158 -0.052345761 0.076388089 -524.95453 0 481500 -524.95453 -524.95453 0.0057402829 0.0056498991 -0.0010587668 0.012629716 -524.95453 0 481600 -524.95453 -524.95453 5.0970464e-05 0.00013777667 -4.7537872e-05 6.2672591e-05 -524.95453 0 481605 -524.95453 -524.95453 -0.00058509043 -0.0007845246 -0.00047073756 -0.00050000911 -524.95453 0 Loop time of 0.459732 on 1 procs for 532 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.953006495 -524.954534893 -524.954534893 Force two-norm initial, final = 0.697798 8.29532e-07 Force max component initial, final = 0.571467 6.22272e-07 Final line search alpha, max atom move = 1 6.22272e-07 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39393 | 0.39393 | 0.39393 | 0.0 | 85.69 Neigh | 0.017375 | 0.017375 | 0.017375 | 0.0 | 3.78 Comm | 0.01272 | 0.01272 | 0.01272 | 0.0 | 2.77 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.08 Other | | 0.03525 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19559 ave 19559 max 19559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19559 Ave neighs/atom = 168.612 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 481605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481605 -524.9805 -524.9805 -209.94946 -501.62434 199.8842 -328.10823 -524.9805 0 481700 -524.98084 -524.98084 6.431559 2.8249946 1.5721979 14.897485 -524.98084 0 481800 -524.98085 -524.98085 -0.45646713 -0.48738175 -0.39571668 -0.48630296 -524.98085 0 481900 -524.98085 -524.98085 -0.00072092863 0.0045190994 0.018354886 -0.025036771 -524.98085 0 481949 -524.98085 -524.98085 0.029763287 0.012572296 0.013296179 0.063421386 -524.98085 0 Loop time of 0.306268 on 1 procs for 344 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 = -524.980500122 -524.980845073 -524.980845073 Force two-norm initial, final = 0.507153 5.52923e-05 Force max component initial, final = 0.397838 5.02976e-05 Final line search alpha, max atom move = 1 5.02976e-05 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25528 | 0.25528 | 0.25528 | 0.0 | 83.35 Neigh | 0.019144 | 0.019144 | 0.019144 | 0.0 | 6.25 Comm | 0.0088277 | 0.0088277 | 0.0088277 | 0.0 | 2.88 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.01 Modify | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.08 Other | | 0.02273 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19559 ave 19559 max 19559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19559 Ave neighs/atom = 168.612 Neighbor list builds = 50 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 481949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481949 -524.97066 -524.97066 -65.618838 -526.92623 293.93823 36.131484 -524.97066 0 482000 -524.97074 -524.97074 0.53631149 0.85296819 0.37761102 0.37835526 -524.97074 0 482100 -524.97074 -524.97074 0.06454461 -0.14967667 0.12347471 0.21983579 -524.97074 0 482123 -524.97074 -524.97074 -0.0059802338 -0.0078559167 -0.0077754595 -0.0023093253 -524.97074 0 Loop time of 0.146455 on 1 procs for 174 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 = -524.970661589 -524.970735148 -524.970735148 Force two-norm initial, final = 0.479495 1.18886e-05 Force max component initial, final = 0.417854 6.23097e-06 Final line search alpha, max atom move = 1 6.23097e-06 Iterations, force evaluations = 174 348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12783 | 0.12783 | 0.12783 | 0.0 | 87.28 Neigh | 0.0030699 | 0.0030699 | 0.0030699 | 0.0 | 2.10 Comm | 0.0039299 | 0.0039299 | 0.0039299 | 0.0 | 2.68 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.02 Modify | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.09 Other | | 0.01147 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 482123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482123 -524.92927 -524.92927 66.991157 -502.65793 356.35222 347.27918 -524.92927 0 482200 -524.92971 -524.92971 3.6699119 -7.9522048 -8.4842484 27.446189 -524.92971 0 482300 -524.92971 -524.92971 -0.079041782 0.16792319 -0.038265908 -0.36678263 -524.92971 0 482400 -524.92971 -524.92971 -0.035090244 -0.090170043 -0.094061421 0.078960733 -524.92971 0 482500 -524.92971 -524.92971 0.00049375149 0.0061618436 -0.0047057879 2.5198763e-05 -524.92971 0 482543 -524.92971 -524.92971 2.7175008e-06 -1.2647702e-05 2.164284e-05 -8.4263584e-07 -524.92971 0 Loop time of 0.360683 on 1 procs for 420 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.929269087 -524.929710773 -524.929710773 Force two-norm initial, final = 0.568031 3.04363e-07 Force max component initial, final = 0.398595 5.95893e-08 Final line search alpha, max atom move = 1 5.95893e-08 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30945 | 0.30945 | 0.30945 | 0.0 | 85.80 Neigh | 0.013126 | 0.013126 | 0.013126 | 0.0 | 3.64 Comm | 0.0099063 | 0.0099063 | 0.0099063 | 0.0 | 2.75 Output | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.01 Modify | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.09 Other | | 0.02783 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 482543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482543 -524.86589 -524.86589 195.79691 -397.57907 389.16481 595.805 -524.86589 0 482600 -524.86696 -524.86696 -21.225052 -45.310321 -10.411381 -7.9534547 -524.86696 0 482700 -524.86699 -524.86699 0.79647749 0.2550789 -0.72063486 2.8549884 -524.86699 0 482800 -524.86699 -524.86699 -1.0469689 0.59155539 -3.463468 -0.26899416 -524.86699 0 482900 -524.86699 -524.86699 0.73293328 0.8153753 2.5881109 -1.2046864 -524.86699 0 483000 -524.86699 -524.86699 -0.0020663143 -0.0056207978 -0.0014789354 0.00090079037 -524.86699 0 483100 -524.86699 -524.86699 -6.2225526e-05 0.00022477912 -0.00068535225 0.00027389655 -524.86699 0 483124 -524.86699 -524.86699 -0.00013576078 -0.0001148792 -0.00015693324 -0.00013546991 -524.86699 0 Loop time of 0.497933 on 1 procs for 581 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 = -524.865885171 -524.866988386 -524.866988386 Force two-norm initial, final = 0.663591 2.39377e-07 Force max component initial, final = 0.472481 1.24448e-07 Final line search alpha, max atom move = 1 1.24448e-07 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42598 | 0.42598 | 0.42598 | 0.0 | 85.55 Neigh | 0.019293 | 0.019293 | 0.019293 | 0.0 | 3.87 Comm | 0.013806 | 0.013806 | 0.013806 | 0.0 | 2.77 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.09 Other | | 0.03835 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 483124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483124 -524.7923 -524.7923 328.84095 -191.349 397.8297 780.04215 -524.7923 0 483200 -524.79408 -524.79408 4.1210024 2.9833478 10.596268 -1.2166087 -524.79408 0 483300 -524.7941 -524.7941 0.21256352 0.21166176 0.45543847 -0.029409664 -524.7941 0 483400 -524.7941 -524.7941 -0.013141781 -0.39186825 0.15695758 0.19548532 -524.7941 0 483500 -524.7941 -524.7941 0.029307917 -0.1096553 -0.19367223 0.39125128 -524.7941 0 483566 -524.7941 -524.7941 -0.00065682962 -0.0014009746 -0.0015410815 0.00097156726 -524.7941 0 Loop time of 0.383953 on 1 procs for 442 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.792304948 -524.794099038 -524.794099038 Force two-norm initial, final = 0.736128 4.16495e-06 Force max component initial, final = 0.618662 1.2224e-06 Final line search alpha, max atom move = 1 1.2224e-06 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32647 | 0.32647 | 0.32647 | 0.0 | 85.03 Neigh | 0.016359 | 0.016359 | 0.016359 | 0.0 | 4.26 Comm | 0.010795 | 0.010795 | 0.010795 | 0.0 | 2.81 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.09 Other | | 0.02993 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 483566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483566 -524.72095 -524.72095 450.12018 74.732973 381.36009 894.26748 -524.72095 0 483600 -524.72305 -524.72305 -119.21105 -88.254267 -162.47027 -106.90863 -524.72305 0 483700 -524.72325 -524.72325 -0.77608539 -1.7681711 -0.49025085 -0.069834242 -524.72325 0 483800 -524.72325 -524.72325 -0.19123655 0.39300843 -1.2573 0.29058198 -524.72325 0 483900 -524.72325 -524.72325 0.4277932 0.20200194 0.79328647 0.28809118 -524.72325 0 484000 -524.72325 -524.72325 -0.032067046 0.025106577 -0.035205623 -0.086102092 -524.72325 0 484100 -524.72325 -524.72325 0.003607239 0.00081296966 0.002386412 0.0076223353 -524.72325 0 484159 -524.72325 -524.72325 -4.950638e-05 -8.8480198e-06 -1.9948265e-05 -0.00011972285 -524.72325 0 Loop time of 0.517242 on 1 procs for 593 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.720947386 -524.723253202 -524.723253202 Force two-norm initial, final = 0.801913 1.60434e-07 Force max component initial, final = 0.709411 9.49778e-08 Final line search alpha, max atom move = 1 9.49778e-08 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43576 | 0.43576 | 0.43576 | 0.0 | 84.25 Neigh | 0.026454 | 0.026454 | 0.026454 | 0.0 | 5.11 Comm | 0.014762 | 0.014762 | 0.014762 | 0.0 | 2.85 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.08 Other | | 0.03975 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 68 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 484159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484159 -524.66152 -524.66152 471.23001 192.76351 319.71406 901.21247 -524.66152 0 484200 -524.66368 -524.66368 -28.274411 -30.18542 -48.100775 -6.5370377 -524.66368 0 484300 -524.66377 -524.66377 -2.8270215 -4.3538472 -1.1037812 -3.0234362 -524.66377 0 484400 -524.66377 -524.66377 0.003949363 -0.1074609 0.051003968 0.068305023 -524.66377 0 484500 -524.66377 -524.66377 0.21538819 0.16757386 0.17919009 0.29940062 -524.66377 0 484572 -524.66377 -524.66377 -0.052337774 -0.057294508 -0.049181197 -0.050537618 -524.66377 0 Loop time of 0.370505 on 1 procs for 413 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 = -524.661517856 -524.66377477 -524.66377477 Force two-norm initial, final = 0.799534 7.26046e-05 Force max component initial, final = 0.715139 4.54779e-05 Final line search alpha, max atom move = 1 4.54779e-05 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30522 | 0.30522 | 0.30522 | 0.0 | 82.38 Neigh | 0.026073 | 0.026073 | 0.026073 | 0.0 | 7.04 Comm | 0.010869 | 0.010869 | 0.010869 | 0.0 | 2.93 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Modify | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.08 Other | | 0.02798 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 67 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 484572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484572 -524.6169 -524.6169 405.24536 155.13581 233.59138 827.00888 -524.6169 0 484600 -524.61851 -524.61851 -91.873403 -124.5103 -213.31244 62.202526 -524.61851 0 484700 -524.61867 -524.61867 2.2000711 -5.8015467 9.0878401 3.3139199 -524.61867 0 484800 -524.61867 -524.61867 4.9659074 3.5248338 -2.1030194 13.475908 -524.61867 0 484900 -524.61867 -524.61867 -0.018590239 -0.25256246 0.16421128 0.032580465 -524.61867 0 485000 -524.61867 -524.61867 -0.00026817138 -0.0002373122 -0.00032442893 -0.00024277301 -524.61867 0 485015 -524.61867 -524.61867 1.5470425e-06 8.3944729e-06 8.5005334e-06 -1.2253879e-05 -524.61867 0 Loop time of 0.389325 on 1 procs for 443 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 = -524.616897902 -524.618671688 -524.618671688 Force two-norm initial, final = 0.712478 5.66152e-08 Force max component initial, final = 0.656474 1.14929e-08 Final line search alpha, max atom move = 1 1.14929e-08 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32547 | 0.32547 | 0.32547 | 0.0 | 83.60 Neigh | 0.02305 | 0.02305 | 0.02305 | 0.0 | 5.92 Comm | 0.011181 | 0.011181 | 0.011181 | 0.0 | 2.87 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.02 Modify | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.08 Other | | 0.02926 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 485015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485015 -524.5871 -524.5871 307.67441 44.949828 163.43811 714.63529 -524.5871 0 485100 -524.58826 -524.58826 -0.28603947 -11.254273 3.3379763 7.0581783 -524.58826 0 485200 -524.58827 -524.58827 -2.6940522 -0.69361605 -5.6909666 -1.6975741 -524.58827 0 485300 -524.58827 -524.58827 -0.39677964 -1.5297964 1.5319099 -1.1924525 -524.58827 0 485400 -524.58827 -524.58827 -0.69503424 -1.0417359 -1.0854637 0.042096881 -524.58827 0 485500 -524.58827 -524.58827 -0.0012541211 -0.0066461103 0.0037333032 -0.00084955616 -524.58827 0 485557 -524.58827 -524.58827 4.1906582e-05 -9.1440635e-05 0.00032039445 -0.00010323407 -524.58827 0 Loop time of 0.467492 on 1 procs for 542 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.587104173 -524.588268951 -524.588268951 Force two-norm initial, final = 0.59506 4.24905e-07 Force max component initial, final = 0.567444 2.54471e-07 Final line search alpha, max atom move = 1 2.54471e-07 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39809 | 0.39809 | 0.39809 | 0.0 | 85.15 Neigh | 0.020033 | 0.020033 | 0.020033 | 0.0 | 4.29 Comm | 0.013096 | 0.013096 | 0.013096 | 0.0 | 2.80 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.09 Other | | 0.03581 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 485557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485557 -524.569 -524.569 212.87444 -51.031806 96.961148 592.69399 -524.569 0 485600 -524.5696 -524.5696 36.490439 42.365103 46.722207 20.384005 -524.5696 0 485700 -524.56966 -524.56966 -0.197821 -0.8401446 1.0408143 -0.79413273 -524.56966 0 485800 -524.56966 -524.56966 -0.89923887 -0.5847448 -1.7566472 -0.35632458 -524.56966 0 485900 -524.56966 -524.56966 0.44468995 0.41939431 0.5078544 0.40682116 -524.56966 0 486000 -524.56966 -524.56966 0.0059555926 0.014926877 0.0024869745 0.00045292579 -524.56966 0 486094 -524.56966 -524.56966 -2.3771565e-05 -0.00087006922 -0.0014398426 0.0022385971 -524.56966 0 Loop time of 0.461833 on 1 procs for 537 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 = -524.568995328 -524.569662726 -524.569662726 Force two-norm initial, final = 0.484216 2.441e-06 Force max component initial, final = 0.470733 1.77785e-06 Final line search alpha, max atom move = 1 1.77785e-06 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39523 | 0.39523 | 0.39523 | 0.0 | 85.58 Neigh | 0.017783 | 0.017783 | 0.017783 | 0.0 | 3.85 Comm | 0.012866 | 0.012866 | 0.012866 | 0.0 | 2.79 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.01 Modify | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.08 Other | | 0.0355 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 486094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486094 -524.56205 -524.56205 199.09021 57.897957 40.588222 498.78444 -524.56205 0 486100 -524.56224 -524.56224 14.112542 2.6931657 28.49568 11.148781 -524.56224 0 486200 -524.56245 -524.56245 2.1100569 -0.51328141 3.563322 3.2801301 -524.56245 0 486300 -524.56245 -524.56245 0.56577238 0.36420068 1.1528451 0.18027133 -524.56245 0 486400 -524.56245 -524.56245 0.41616533 -0.15126075 0.47752066 0.92223608 -524.56245 0 486500 -524.56245 -524.56245 0.024931312 0.22481756 -0.0095812627 -0.14044236 -524.56245 0 486561 -524.56245 -524.56245 -0.0050522175 -0.01830645 0.005022796 -0.0018729981 -524.56245 0 Loop time of 0.396338 on 1 procs for 467 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.56205193 -524.56245092 -524.56245092 Force two-norm initial, final = 0.402741 1.64998e-05 Force max component initial, final = 0.396219 1.45444e-05 Final line search alpha, max atom move = 1 1.45444e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33872 | 0.33872 | 0.33872 | 0.0 | 85.46 Neigh | 0.015301 | 0.015301 | 0.015301 | 0.0 | 3.86 Comm | 0.011081 | 0.011081 | 0.011081 | 0.0 | 2.80 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.01 Modify | 0.0003643 | 0.0003643 | 0.0003643 | 0.0 | 0.09 Other | | 0.03081 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 486561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486561 -524.56609 -524.56609 161.15636 143.10588 -18.677527 359.04073 -524.56609 0 486600 -524.56624 -524.56624 -46.766168 -11.053781 -21.958493 -107.28623 -524.56624 0 486700 -524.56627 -524.56627 0.21313528 -1.1758769 -1.7144412 3.5297239 -524.56627 0 486800 -524.56627 -524.56627 -0.60575063 -0.65582353 -0.36175826 -0.79967009 -524.56627 0 486900 -524.56627 -524.56627 -0.35331328 -0.2631428 -0.54759492 -0.24920212 -524.56627 0 487000 -524.56627 -524.56627 -0.0029938122 -0.013466953 -0.017902834 0.022388351 -524.56627 0 487100 -524.56627 -524.56627 5.0664901e-05 -2.0304184e-05 1.7293403e-05 0.00015500548 -524.56627 0 487200 -524.56627 -524.56627 2.9028422e-05 2.500519e-05 3.0289123e-05 3.1790953e-05 -524.56627 0 487280 -524.56627 -524.56627 4.0690125e-08 8.7487949e-08 1.4658172e-09 3.3116608e-08 -524.56627 0 Loop time of 0.605768 on 1 procs for 719 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.566085377 -524.566270021 -524.566270021 Force two-norm initial, final = 0.309696 2.00317e-10 Force max component initial, final = 0.285258 6.95149e-11 Final line search alpha, max atom move = 1 6.95149e-11 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52095 | 0.52095 | 0.52095 | 0.0 | 86.00 Neigh | 0.019839 | 0.019839 | 0.019839 | 0.0 | 3.27 Comm | 0.016872 | 0.016872 | 0.016872 | 0.0 | 2.79 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.01 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.09 Other | | 0.0475 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 487280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487280 -524.58119 -524.58119 1.2986796 -12.964551 -94.485788 111.34638 -524.58119 0 487300 -524.58134 -524.58134 2.4252976 9.3894162 -3.8150316 1.7015083 -524.58134 0 487400 -524.58134 -524.58134 0.25497421 -1.7356757 0.80445833 1.6961401 -524.58134 0 487500 -524.58134 -524.58134 0.14541278 0.1117652 0.24948071 0.074992422 -524.58134 0 487600 -524.58134 -524.58134 0.007251263 0.15518636 -0.026469777 -0.10696279 -524.58134 0 487700 -524.58134 -524.58134 0.00013573465 -0.00041920158 0.0010963781 -0.00026997253 -524.58134 0 487720 -524.58134 -524.58134 5.3247162e-05 -0.00019298335 -0.00011986917 0.00047259401 -524.58134 0 Loop time of 0.36096 on 1 procs for 440 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 = -524.581192965 -524.581344628 -524.581344628 Force two-norm initial, final = 0.137321 9.70526e-07 Force max component initial, final = 0.0884756 3.75503e-07 Final line search alpha, max atom move = 1 3.75503e-07 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3183 | 0.3183 | 0.3183 | 0.0 | 88.18 Neigh | 0.0030787 | 0.0030787 | 0.0030787 | 0.0 | 0.85 Comm | 0.009742 | 0.009742 | 0.009742 | 0.0 | 2.70 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.09 Other | | 0.02946 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 487720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487720 -524.60923 -524.60923 -135.0295 -119.94118 -166.98204 -118.16529 -524.60923 0 487800 -524.6097 -524.6097 6.0527513 7.2865457 9.3513416 1.5203666 -524.6097 0 487900 -524.6097 -524.6097 1.9711951 1.6872419 4.570639 -0.34429561 -524.6097 0 488000 -524.6097 -524.6097 -1.5214345 -1.6300061 -0.051211402 -2.8830859 -524.6097 0 488100 -524.6097 -524.6097 0.041478352 0.21385558 -0.086881211 -0.0025393078 -524.6097 0 488140 -524.6097 -524.6097 0.029615648 0.021183032 0.038648802 0.029015109 -524.6097 0 Loop time of 0.347253 on 1 procs for 420 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.609227105 -524.609702852 -524.609702852 Force two-norm initial, final = 0.220842 5.78044e-05 Force max component initial, final = 0.132682 3.07071e-05 Final line search alpha, max atom move = 1 3.07071e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30451 | 0.30451 | 0.30451 | 0.0 | 87.69 Neigh | 0.0046747 | 0.0046747 | 0.0046747 | 0.0 | 1.35 Comm | 0.0093992 | 0.0093992 | 0.0093992 | 0.0 | 2.71 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.08 Other | | 0.02832 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 488140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488140 -524.65002 -524.65002 -228.30507 -178.18232 -240.85657 -265.87632 -524.65002 0 488200 -524.65092 -524.65092 1.5698034 2.5214944 0.0088378044 2.179078 -524.65092 0 488300 -524.65093 -524.65093 0.84941122 -0.71294095 3.894304 -0.63312937 -524.65093 0 488400 -524.65093 -524.65093 -0.076401826 -0.044886617 0.748619 -0.93293786 -524.65093 0 488500 -524.65093 -524.65093 -0.0030040018 -0.0055293088 -0.00072936182 -0.0027533349 -524.65093 0 488600 -524.65093 -524.65093 -5.5888357e-05 -0.0001548979 -0.0011082002 0.001095433 -524.65093 0 488700 -524.65093 -524.65093 -5.605583e-08 4.9871449e-07 -6.8837269e-07 2.1490708e-08 -524.65093 0 488732 -524.65093 -524.65093 5.4500254e-09 2.5182906e-08 -4.0808914e-08 3.1976084e-08 -524.65093 0 Loop time of 0.500897 on 1 procs for 592 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.650016413 -524.650930286 -524.650930286 Force two-norm initial, final = 0.350692 9.37996e-11 Force max component initial, final = 0.211237 3.2417e-11 Final line search alpha, max atom move = 1 3.2417e-11 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42871 | 0.42871 | 0.42871 | 0.0 | 85.59 Neigh | 0.017856 | 0.017856 | 0.017856 | 0.0 | 3.56 Comm | 0.014087 | 0.014087 | 0.014087 | 0.0 | 2.81 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.01 Modify | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.08 Other | | 0.03977 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 488732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488732 -524.70162 -524.70162 -222.36297 -78.885251 -285.01181 -303.19184 -524.70162 0 488800 -524.70263 -524.70263 -19.823294 -37.926682 -31.799793 10.256593 -524.70263 0 488900 -524.70265 -524.70265 5.4402877 1.8559799 7.0008657 7.4640175 -524.70265 0 489000 -524.70265 -524.70265 -1.3397682 3.7439843 -2.1735844 -5.5897045 -524.70265 0 489100 -524.70265 -524.70265 0.97413462 0.6535893 0.44710446 1.8217101 -524.70265 0 489200 -524.70265 -524.70265 0.17389578 0.37405421 0.25795164 -0.1103185 -524.70265 0 489264 -524.70265 -524.70265 0.0077956477 -0.00049633313 0.0068013403 0.017081936 -524.70265 0 Loop time of 0.469017 on 1 procs for 532 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.70162048 -524.702653794 -524.702653794 Force two-norm initial, final = 0.370456 1.46993e-05 Force max component initial, final = 0.240835 1.35678e-05 Final line search alpha, max atom move = 1 1.35678e-05 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3871 | 0.3871 | 0.3871 | 0.0 | 82.54 Neigh | 0.032303 | 0.032303 | 0.032303 | 0.0 | 6.89 Comm | 0.013869 | 0.013869 | 0.013869 | 0.0 | 2.96 Output | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.01 Modify | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 0.08 Other | | 0.03531 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 489264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489264 -524.75607 -524.75607 -126.97277 162.89415 -286.58897 -257.2235 -524.75607 0 489300 -524.7568 -524.7568 -8.5075416 -1.1492413 -1.0933298 -23.280054 -524.7568 0 489400 -524.75684 -524.75684 -2.2942053 -3.2875453 -1.9039584 -1.6911121 -524.75684 0 489500 -524.75684 -524.75684 -0.11595911 1.2006531 -1.2230621 -0.32546829 -524.75684 0 489600 -524.75684 -524.75684 0.41714849 0.53638791 0.071513541 0.64354402 -524.75684 0 489700 -524.75684 -524.75684 0.00081138104 -0.038483703 -0.013434815 0.054352661 -524.75684 0 489800 -524.75684 -524.75684 0.0023783105 0.0021802838 0.0030133622 0.0019412854 -524.75684 0 489855 -524.75684 -524.75684 -0.00029258612 -0.0012533129 0.00042833632 -5.2781768e-05 -524.75684 0 Loop time of 0.49527 on 1 procs for 591 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.756068961 -524.756835919 -524.756835919 Force two-norm initial, final = 0.358381 1.06557e-06 Force max component initial, final = 0.227601 9.95124e-07 Final line search alpha, max atom move = 1 9.95124e-07 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42862 | 0.42862 | 0.42862 | 0.0 | 86.54 Neigh | 0.013391 | 0.013391 | 0.013391 | 0.0 | 2.70 Comm | 0.013692 | 0.013692 | 0.013692 | 0.0 | 2.76 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00042439 | 0.00042439 | 0.00042439 | 0.0 | 0.09 Other | | 0.03907 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 489855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489855 -524.80252 -524.80252 -42.761075 342.0434 -265.77324 -204.55338 -524.80252 0 489900 -524.80294 -524.80294 -10.98173 -19.635297 3.0241736 -16.334066 -524.80294 0 490000 -524.80296 -524.80296 -1.2547016 -2.4502432 -4.3591602 3.0452986 -524.80296 0 490100 -524.80297 -524.80297 0.0061424186 0.068579833 -0.049369948 -0.00078262965 -524.80297 0 490200 -524.80297 -524.80297 -0.0023097613 0.015138675 -0.0009657278 -0.021102231 -524.80297 0 490214 -524.80297 -524.80297 -0.023135642 -0.029141329 -0.02317176 -0.017093837 -524.80297 0 Loop time of 0.31084 on 1 procs for 359 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 = -524.802519184 -524.802965896 -524.802965896 Force two-norm initial, final = 0.3932 3.25781e-05 Force max component initial, final = 0.271607 2.3135e-05 Final line search alpha, max atom move = 1 2.3135e-05 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26011 | 0.26011 | 0.26011 | 0.0 | 83.68 Neigh | 0.017664 | 0.017664 | 0.017664 | 0.0 | 5.68 Comm | 0.0090115 | 0.0090115 | 0.0090115 | 0.0 | 2.90 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.08 Other | | 0.02375 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 490214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490214 -524.8311 -524.8311 -14.790872 398.75782 -230.79927 -212.33117 -524.8311 0 490300 -524.83132 -524.83132 -0.021241327 -8.4348958 15.01909 -6.6479184 -524.83132 0 490400 -524.83132 -524.83132 -0.090370183 -0.055364803 -0.090978932 -0.12476681 -524.83132 0 490500 -524.83132 -524.83132 -0.0014401467 -0.0019096416 -0.0017891227 -0.00062167594 -524.83132 0 490600 -524.83132 -524.83132 -1.2960136e-05 -1.5912488e-05 -1.0659548e-05 -1.2308372e-05 -524.83132 0 490630 -524.83132 -524.83132 -2.0888446e-06 -1.9769189e-06 -2.1853362e-06 -2.1042788e-06 -524.83132 0 Loop time of 0.350975 on 1 procs for 416 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 = -524.831095535 -524.831324308 -524.831324308 Force two-norm initial, final = 0.406742 2.92016e-09 Force max component initial, final = 0.316623 1.73536e-09 Final line search alpha, max atom move = 1 1.73536e-09 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29958 | 0.29958 | 0.29958 | 0.0 | 85.36 Neigh | 0.013472 | 0.013472 | 0.013472 | 0.0 | 3.84 Comm | 0.0098929 | 0.0098929 | 0.0098929 | 0.0 | 2.82 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Modify | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.09 Other | | 0.02766 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 490630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490630 -524.8352 -524.8352 -2.1780959 380.13419 -177.77512 -208.89336 -524.8352 0 490700 -524.8353 -524.8353 -0.41649141 -3.5435378 1.4794956 0.81456794 -524.8353 0 490800 -524.8353 -524.8353 0.0036481761 -0.04714255 0.20040277 -0.14231569 -524.8353 0 490900 -524.8353 -524.8353 0.00019208699 0.019995281 -0.011348892 -0.0080701279 -524.8353 0 491000 -524.8353 -524.8353 3.0330576e-05 0.000105365 -0.00016347331 0.00014910004 -524.8353 0 491014 -524.8353 -524.8353 4.9627393e-05 7.7111681e-05 2.3151792e-05 4.8618707e-05 -524.8353 0 Loop time of 0.32205 on 1 procs for 384 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 = -524.835203827 -524.835304193 -524.835304193 Force two-norm initial, final = 0.372636 9.53067e-08 Force max component initial, final = 0.301824 6.12138e-08 Final line search alpha, max atom move = 1 6.12138e-08 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27535 | 0.27535 | 0.27535 | 0.0 | 85.50 Neigh | 0.011971 | 0.011971 | 0.011971 | 0.0 | 3.72 Comm | 0.0091577 | 0.0091577 | 0.0091577 | 0.0 | 2.84 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.09 Other | | 0.02523 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 491014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491014 -524.81137 -524.81137 80.076303 359.83647 -100.71665 -18.890916 -524.81137 0 491100 -524.81156 -524.81156 -0.024939681 -0.014417529 -0.016980654 -0.04342086 -524.81156 0 491135 -524.81156 -524.81156 0.01977656 0.033875493 0.035346581 -0.0098923927 -524.81156 0 Loop time of 0.102506 on 1 procs for 121 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 = -524.811367997 -524.811556728 -524.811556728 Force two-norm initial, final = 0.306459 4.90065e-05 Force max component initial, final = 0.285701 2.80678e-05 Final line search alpha, max atom move = 1 2.80678e-05 Iterations, force evaluations = 121 242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.087008 | 0.087008 | 0.087008 | 0.0 | 84.88 Neigh | 0.0045152 | 0.0045152 | 0.0045152 | 0.0 | 4.40 Comm | 0.0029249 | 0.0029249 | 0.0029249 | 0.0 | 2.85 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.01 Modify | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.08 Other | | 0.00796 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 491135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491135 -524.75873 -524.75873 190.21439 312.53219 -22.795681 280.90667 -524.75873 0 491200 -524.7597 -524.7597 -5.9493533 5.7518406 -16.292621 -7.3072799 -524.7597 0 491300 -524.75971 -524.75971 -0.84737398 -2.2714491 -0.5290478 0.25837496 -524.75971 0 491400 -524.75971 -524.75971 0.2160301 -0.18718926 0.3242173 0.51106225 -524.75971 0 491500 -524.75971 -524.75971 0.03395633 0.046092815 0.010771517 0.045004658 -524.75971 0 491600 -524.75971 -524.75971 0.0002512763 0.00048585201 -0.00081679391 0.0010847708 -524.75971 0 491669 -524.75971 -524.75971 0.00021296766 -0.00081106892 0.0015738306 -0.00012385873 -524.75971 0 Loop time of 0.450076 on 1 procs for 534 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.758728255 -524.759712469 -524.759712469 Force two-norm initial, final = 0.368546 1.47001e-06 Force max component initial, final = 0.248158 1.24991e-06 Final line search alpha, max atom move = 1 1.24991e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38432 | 0.38432 | 0.38432 | 0.0 | 85.39 Neigh | 0.016685 | 0.016685 | 0.016685 | 0.0 | 3.71 Comm | 0.012783 | 0.012783 | 0.012783 | 0.0 | 2.84 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.08 Other | | 0.03586 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 491669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491669 -524.67981 -524.67981 231.69897 168.29685 -3.8805617 530.68062 -524.67981 0 491700 -524.68188 -524.68188 -73.637414 -62.715408 -98.348287 -59.848548 -524.68188 0 491800 -524.68203 -524.68203 -5.4005716 4.9771978 -14.189496 -6.9894162 -524.68203 0 491900 -524.68203 -524.68203 -0.57685654 -0.45781996 -1.1310039 -0.14174578 -524.68203 0 492000 -524.68203 -524.68203 -0.018157003 -0.065152456 -0.10030667 0.11098811 -524.68203 0 492100 -524.68203 -524.68203 0.10650972 -0.12985126 0.38705464 0.062325771 -524.68203 0 492149 -524.68203 -524.68203 0.0010819952 -0.005903719 -0.0016531052 0.01080281 -524.68203 0 Loop time of 0.426857 on 1 procs for 480 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 = -524.679807257 -524.682033305 -524.682033305 Force two-norm initial, final = 0.495102 1.06226e-05 Force max component initial, final = 0.421448 8.57916e-06 Final line search alpha, max atom move = 1 8.57916e-06 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34536 | 0.34536 | 0.34536 | 0.0 | 80.91 Neigh | 0.035758 | 0.035758 | 0.035758 | 0.0 | 8.38 Comm | 0.013041 | 0.013041 | 0.013041 | 0.0 | 3.06 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.02 Modify | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.08 Other | | 0.0323 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 94 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 492149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492149 -524.57866 -524.57866 236.01438 3.5449776 -8.1142503 712.6124 -524.57866 0 492200 -524.58204 -524.58204 -51.552815 -8.1588407 -129.24253 -17.257076 -524.58204 0 492300 -524.58215 -524.58215 1.3176735 1.8600507 2.0303555 0.062614346 -524.58215 0 492400 -524.58215 -524.58215 1.2515562 0.20694099 1.3933224 2.1544053 -524.58215 0 492500 -524.58215 -524.58215 0.49055354 0.81740541 0.042842882 0.61141234 -524.58215 0 492600 -524.58215 -524.58215 0.22554025 -0.38828433 0.69973123 0.36517384 -524.58215 0 492639 -524.58215 -524.58215 -0.043531445 -0.017542723 -0.062395735 -0.050655876 -524.58215 0 Loop time of 0.425828 on 1 procs for 490 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 = -524.578657136 -524.582152244 -524.582152244 Force two-norm initial, final = 0.62924 6.9979e-05 Force max component initial, final = 0.566071 4.95775e-05 Final line search alpha, max atom move = 1 4.95775e-05 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35167 | 0.35167 | 0.35167 | 0.0 | 82.59 Neigh | 0.028688 | 0.028688 | 0.028688 | 0.0 | 6.74 Comm | 0.012571 | 0.012571 | 0.012571 | 0.0 | 2.95 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.01 Modify | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.09 Other | | 0.03247 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 492639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492639 -524.46272 -524.46272 303.20565 -13.866251 48.211972 875.27123 -524.46272 0 492700 -524.46744 -524.46744 -8.2257829 68.285891 -53.507429 -39.45581 -524.46744 0 492800 -524.46749 -524.46749 0.81303908 0.10797123 1.7315609 0.59958514 -524.46749 0 492900 -524.46749 -524.46749 0.00063711081 -0.082277249 -0.14845001 0.23263859 -524.46749 0 493000 -524.46749 -524.46749 0.013122486 -0.0661614 -0.067628914 0.17315777 -524.46749 0 493064 -524.46749 -524.46749 -0.0044814368 0.0048926401 0.0011341046 -0.019471055 -524.46749 0 Loop time of 0.371307 on 1 procs for 425 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 = -524.462720493 -524.467493494 -524.467493494 Force two-norm initial, final = 0.767332 2.02905e-05 Force max component initial, final = 0.695481 1.54706e-05 Final line search alpha, max atom move = 1 1.54706e-05 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30628 | 0.30628 | 0.30628 | 0.0 | 82.49 Neigh | 0.02534 | 0.02534 | 0.02534 | 0.0 | 6.82 Comm | 0.011079 | 0.011079 | 0.011079 | 0.0 | 2.98 Output | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.01 Modify | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.08 Other | | 0.02825 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 67 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 493064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493064 -524.34166 -524.34166 363.94196 13.826098 90.144375 987.8554 -524.34166 0 493100 -524.34705 -524.34705 -80.098814 -50.248239 4.7681804 -194.81638 -524.34705 0 493200 -524.34737 -524.34737 -5.7973498 -5.8139067 -15.275389 3.6972462 -524.34737 0 493300 -524.34737 -524.34737 -1.8622474 -1.1026527 -1.7233914 -2.7606982 -524.34737 0 493400 -524.34737 -524.34737 -2.6407658 -2.0534542 -3.1306828 -2.7381604 -524.34737 0 493500 -524.34737 -524.34737 0.092431712 0.6752854 -0.40059569 0.0026054296 -524.34737 0 493600 -524.34737 -524.34737 0.053854211 -0.85166042 0.5288721 0.48435095 -524.34737 0 493700 -524.34737 -524.34737 0.036192251 -0.15117317 0.18255357 0.077196359 -524.34737 0 493800 -524.34737 -524.34737 0.0026750504 0.0027027094 0.0025903096 0.0027321322 -524.34737 0 493843 -524.34737 -524.34737 -3.5148466e-05 0.00027688474 0.00037030011 -0.00075263025 -524.34737 0 Loop time of 0.66385 on 1 procs for 779 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.341660328 -524.347372859 -524.347372859 Force two-norm initial, final = 0.861731 1.12916e-06 Force max component initial, final = 0.785192 5.98219e-07 Final line search alpha, max atom move = 1 5.98219e-07 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5596 | 0.5596 | 0.5596 | 0.0 | 84.30 Neigh | 0.033069 | 0.033069 | 0.033069 | 0.0 | 4.98 Comm | 0.01914 | 0.01914 | 0.01914 | 0.0 | 2.88 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.08 Other | | 0.0514 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 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 : 493843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493843 -524.22267 -524.22267 285.25458 -122.29157 18.530891 959.52443 -524.22267 0 493900 -524.22786 -524.22786 -42.505897 1.9806628 -43.417386 -86.080968 -524.22786 0 494000 -524.22805 -524.22805 1.7199022 3.163767 -1.1896352 3.1855748 -524.22805 0 494100 -524.22805 -524.22805 0.78879156 1.2562074 -2.0097673 3.1199346 -524.22805 0 494200 -524.22805 -524.22805 -3.7649242 -3.0987557 -3.5001501 -4.6958668 -524.22805 0 494300 -524.22805 -524.22805 -0.013325189 -0.03451138 -0.016057557 0.010593372 -524.22805 0 494323 -524.22805 -524.22805 -0.018965677 -0.022961594 -0.0080654609 -0.025869976 -524.22805 0 Loop time of 0.426284 on 1 procs for 480 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 = -524.222673351 -524.228048998 -524.228048998 Force two-norm initial, final = 0.839893 4.78235e-05 Force max component initial, final = 0.762993 2.05698e-05 Final line search alpha, max atom move = 1 2.05698e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35324 | 0.35324 | 0.35324 | 0.0 | 82.87 Neigh | 0.028374 | 0.028374 | 0.028374 | 0.0 | 6.66 Comm | 0.012408 | 0.012408 | 0.012408 | 0.0 | 2.91 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.08 Other | | 0.03185 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 72 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 494323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494323 -524.1973 -524.1973 70.950834 16.53754 -78.267301 274.58226 -524.1973 0 494400 -524.1976 -524.1976 -7.2642701 10.962984 -5.9297224 -26.826072 -524.1976 0 494500 -524.19761 -524.19761 0.33286064 0.47714897 1.9700299 -1.4485969 -524.19761 0 494600 -524.19761 -524.19761 -0.06451712 0.15264867 -0.40675946 0.060559425 -524.19761 0 494696 -524.19761 -524.19761 0.0017783869 -0.0046887629 0.0065288473 0.0034950764 -524.19761 0 Loop time of 0.324749 on 1 procs for 373 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.197302008 -524.197611183 -524.197611183 Force two-norm initial, final = 0.238029 1.30209e-05 Force max component initial, final = 0.218419 5.19409e-06 Final line search alpha, max atom move = 1 5.19409e-06 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27353 | 0.27353 | 0.27353 | 0.0 | 84.23 Neigh | 0.016998 | 0.016998 | 0.016998 | 0.0 | 5.23 Comm | 0.0091953 | 0.0091953 | 0.0091953 | 0.0 | 2.83 Output | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.01 Modify | 0.00026155 | 0.00026155 | 0.00026155 | 0.0 | 0.08 Other | | 0.02472 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 494696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494696 -524.07407 -524.07407 204.54545 -267.62004 -6.5983641 887.85475 -524.07407 0 494700 -524.07725 -524.07725 237.68226 319.61425 148.29668 245.13585 -524.07725 0 494800 -524.07892 -524.07892 15.651251 31.083695 12.018072 3.8519866 -524.07892 0 494900 -524.07894 -524.07894 -0.30730343 -1.1281951 0.29390554 -0.087620757 -524.07894 0 495000 -524.07895 -524.07895 -0.063496021 -0.25367656 -0.30124589 0.36443439 -524.07895 0 495100 -524.07895 -524.07895 0.046581851 0.043288209 0.079722488 0.016734858 -524.07895 0 495200 -524.07895 -524.07895 -0.00037888346 0.0010596433 -0.0016377271 -0.00055856657 -524.07895 0 495206 -524.07895 -524.07895 -0.00098381863 -0.0014056486 -0.0011130003 -0.00043280695 -524.07895 0 Loop time of 0.465749 on 1 procs for 510 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 = -524.074067756 -524.078945361 -524.078945361 Force two-norm initial, final = 0.802639 2.2926e-06 Force max component initial, final = 0.706321 1.11878e-06 Final line search alpha, max atom move = 1 1.11878e-06 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37479 | 0.37479 | 0.37479 | 0.0 | 80.47 Neigh | 0.042514 | 0.042514 | 0.042514 | 0.0 | 9.13 Comm | 0.013979 | 0.013979 | 0.013979 | 0.0 | 3.00 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.02 Modify | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.08 Other | | 0.03401 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 495206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495206 -523.96321 -523.96321 217.63157 -204.40126 10.190501 847.10548 -523.96321 0 495300 -523.96754 -523.96754 -4.2937613 64.415714 -50.44027 -26.856727 -523.96754 0 495400 -523.96759 -523.96759 0.34086733 0.37855785 0.13049524 0.5135489 -523.96759 0 495500 -523.96759 -523.96759 -0.56123586 -0.49460255 -0.4364682 -0.75263684 -523.96759 0 495600 -523.96759 -523.96759 -0.011287956 -0.024621545 -0.017705462 0.0084631388 -523.96759 0 495682 -523.96759 -523.96759 0.0016907572 0.00021916593 -0.0010049579 0.0058580636 -523.96759 0 Loop time of 0.4221 on 1 procs for 476 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.963208896 -523.967587974 -523.967587974 Force two-norm initial, final = 0.753194 4.75414e-06 Force max component initial, final = 0.674128 4.66154e-06 Final line search alpha, max atom move = 1 4.66154e-06 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34926 | 0.34926 | 0.34926 | 0.0 | 82.74 Neigh | 0.028659 | 0.028659 | 0.028659 | 0.0 | 6.79 Comm | 0.012282 | 0.012282 | 0.012282 | 0.0 | 2.91 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.01 Modify | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.09 Other | | 0.03148 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 495682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495682 -523.86465 -523.86465 253.09669 -81.216709 47.37878 793.12799 -523.86465 0 495700 -523.86783 -523.86783 -75.478815 61.506816 -152.08717 -135.85609 -523.86783 0 495800 -523.86848 -523.86848 2.0026947 1.8868385 3.2689833 0.85226229 -523.86848 0 495900 -523.86848 -523.86848 0.23841715 -0.62487911 2.2565385 -0.91640792 -523.86848 0 496000 -523.86848 -523.86848 0.00030525047 -0.0053307378 0.00078841876 0.0054580704 -523.86848 0 496100 -523.86848 -523.86848 -0.00010831196 -0.0032680495 0.003357395 -0.00041428135 -523.86848 0 496158 -523.86848 -523.86848 -3.6025526e-05 -5.9705591e-05 8.8415873e-06 -5.7212573e-05 -523.86848 0 Loop time of 0.426273 on 1 procs for 476 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 = -523.86465215 -523.868481279 -523.868481279 Force two-norm initial, final = 0.689528 6.66195e-08 Force max component initial, final = 0.631395 4.75511e-08 Final line search alpha, max atom move = 1 4.75511e-08 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34908 | 0.34908 | 0.34908 | 0.0 | 81.89 Neigh | 0.032092 | 0.032092 | 0.032092 | 0.0 | 7.53 Comm | 0.012665 | 0.012665 | 0.012665 | 0.0 | 2.97 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.09 Other | | 0.032 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 496158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496158 -523.78324 -523.78324 309.29951 107.1328 85.038451 735.72728 -523.78324 0 496200 -523.78625 -523.78625 -13.786792 -13.026898 44.4629 -72.796379 -523.78625 0 496300 -523.78655 -523.78655 3.777715 6.9594508 2.1068388 2.2668555 -523.78655 0 496400 -523.78655 -523.78655 0.82615252 1.3551848 1.1051614 0.018111294 -523.78655 0 496500 -523.78655 -523.78655 0.77828122 1.7732625 0.27610103 0.28548009 -523.78655 0 496600 -523.78655 -523.78655 -0.020087832 -0.054165499 -0.066466568 0.060368571 -523.78655 0 496700 -523.78655 -523.78655 0.0022707148 -0.028898476 -0.0093452525 0.045055873 -523.78655 0 496800 -523.78655 -523.78655 -0.010517568 -0.0053560823 -0.0060921262 -0.020104494 -523.78655 0 496806 -523.78655 -523.78655 0.0028020206 0.014483213 0.0042847879 -0.010361939 -523.78655 0 Loop time of 0.565238 on 1 procs for 648 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.783240733 -523.786551449 -523.786551449 Force two-norm initial, final = 0.641414 2.32933e-05 Force max component initial, final = 0.585923 1.15389e-05 Final line search alpha, max atom move = 1 1.15389e-05 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47537 | 0.47537 | 0.47537 | 0.0 | 84.10 Neigh | 0.029451 | 0.029451 | 0.029451 | 0.0 | 5.21 Comm | 0.016212 | 0.016212 | 0.016212 | 0.0 | 2.87 Output | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.02 Modify | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.09 Other | | 0.04361 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 496806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496806 -523.72363 -523.72363 368.35719 312.00588 121.60704 671.45864 -523.72363 0 496900 -523.72638 -523.72638 -17.8965 -36.446094 -50.0295 32.786094 -523.72638 0 497000 -523.72641 -523.72641 -1.2264981 -5.5134304 4.111452 -2.2775159 -523.72641 0 497100 -523.72641 -523.72641 -0.67865592 -0.29096558 -1.1369487 -0.6080535 -523.72641 0 497200 -523.72641 -523.72641 -0.51077912 -0.41587241 -0.6851184 -0.43134654 -523.72641 0 497300 -523.72641 -523.72641 0.0026278345 -0.015234836 0.012816861 0.010301479 -523.72641 0 497328 -523.72641 -523.72641 -0.0069340614 -0.00758541 -0.0028607419 -0.010356032 -523.72641 0 Loop time of 0.463823 on 1 procs for 522 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.723633895 -523.726412861 -523.726412861 Force two-norm initial, final = 0.631529 1.12272e-05 Force max component initial, final = 0.534971 8.25182e-06 Final line search alpha, max atom move = 1 8.25182e-06 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38344 | 0.38344 | 0.38344 | 0.0 | 82.67 Neigh | 0.03179 | 0.03179 | 0.03179 | 0.0 | 6.85 Comm | 0.013482 | 0.013482 | 0.013482 | 0.0 | 2.91 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.01 Modify | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.08 Other | | 0.03466 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 497328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497328 -523.68753 -523.68753 321.06364 285.08822 147.60018 530.50251 -523.68753 0 497400 -523.68916 -523.68916 4.4357275 12.153974 -4.2541348 5.4073432 -523.68916 0 497500 -523.68924 -523.68924 -1.4036149 4.1421068 -2.1186619 -6.2342896 -523.68924 0 497600 -523.68925 -523.68925 -1.6071395 -1.6303865 2.1747609 -5.3657928 -523.68925 0 497700 -523.68925 -523.68925 -0.56257278 -1.4629 -0.38886905 0.16405074 -523.68925 0 497748 -523.68925 -523.68925 0.0042106327 0.014719908 0.021321087 -0.023409097 -523.68925 0 Loop time of 0.374239 on 1 procs for 420 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 = -523.687525508 -523.689245653 -523.689245653 Force two-norm initial, final = 0.51646 5.81017e-05 Force max component initial, final = 0.422869 1.86613e-05 Final line search alpha, max atom move = 1 1.86613e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30778 | 0.30778 | 0.30778 | 0.0 | 82.24 Neigh | 0.027269 | 0.027269 | 0.027269 | 0.0 | 7.29 Comm | 0.010918 | 0.010918 | 0.010918 | 0.0 | 2.92 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.01 Modify | 0.00031948 | 0.00031948 | 0.00031948 | 0.0 | 0.09 Other | | 0.0279 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 497748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497748 -523.66915 -523.66915 161.73378 42.535042 127.82583 314.84048 -523.66915 0 497800 -523.6697 -523.6697 11.962256 15.275127 6.2049389 14.406703 -523.6697 0 497900 -523.66973 -523.66973 -0.8170925 -3.4348743 -0.23548193 1.2190787 -523.66973 0 498000 -523.66973 -523.66973 -0.39549482 -0.24744388 -0.41766201 -0.52137856 -523.66973 0 498100 -523.66973 -523.66973 -2.623619 -3.9796524 -1.2897696 -2.601435 -523.66973 0 498186 -523.66973 -523.66973 -0.014370766 -0.0057994725 0.0077723832 -0.045085209 -523.66973 0 Loop time of 0.380046 on 1 procs for 438 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.669153496 -523.669733443 -523.669733443 Force two-norm initial, final = 0.284465 3.80988e-05 Force max component initial, final = 0.251066 3.59536e-05 Final line search alpha, max atom move = 1 3.59536e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32037 | 0.32037 | 0.32037 | 0.0 | 84.30 Neigh | 0.019488 | 0.019488 | 0.019488 | 0.0 | 5.13 Comm | 0.010798 | 0.010798 | 0.010798 | 0.0 | 2.84 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.08 Other | | 0.02906 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 498186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498186 -523.66487 -523.66487 64.669598 33.593845 24.243319 136.17163 -523.66487 0 498200 -523.66491 -523.66491 -4.9713583 -3.3669768 14.162825 -25.709923 -523.66491 0 498300 -523.66494 -523.66494 3.1603454 3.7974137 3.3300945 2.353528 -523.66494 0 498400 -523.66495 -523.66495 0.064773634 -0.50292613 -0.027001489 0.72424852 -523.66495 0 498500 -523.66495 -523.66495 -0.16188906 -0.76905447 0.30539357 -0.02200628 -523.66495 0 498600 -523.66495 -523.66495 0.005169701 -0.005369538 -0.011873331 0.032751972 -523.66495 0 498666 -523.66495 -523.66495 0.012170748 0.034883578 -0.013029768 0.014658433 -523.66495 0 Loop time of 0.414558 on 1 procs for 480 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 = -523.66486519 -523.66494581 -523.66494581 Force two-norm initial, final = 0.116057 3.20226e-05 Force max component initial, final = 0.108615 2.78268e-05 Final line search alpha, max atom move = 1 2.78268e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35614 | 0.35614 | 0.35614 | 0.0 | 85.91 Neigh | 0.014766 | 0.014766 | 0.014766 | 0.0 | 3.56 Comm | 0.011348 | 0.011348 | 0.011348 | 0.0 | 2.74 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.08 Other | | 0.0319 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 498666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498666 -523.67449 -523.67449 -56.261333 29.728332 -116.6954 -81.816927 -523.67449 0 498700 -523.67457 -523.67457 -2.0719795 1.406441 -0.69527719 -6.9271022 -523.67457 0 498800 -523.67457 -523.67457 -0.54023164 -0.023187309 1.2335705 -2.8310781 -523.67457 0 498900 -523.67457 -523.67457 1.3707875 1.1104829 -0.223115 3.2249946 -523.67457 0 499000 -523.67457 -523.67457 -0.25627108 2.8874463 -6.8482077 3.1919482 -523.67457 0 499100 -523.67457 -523.67457 0.00046084218 -0.238291 0.34030983 -0.1006363 -523.67457 0 499152 -523.67457 -523.67457 0.00057197291 0.026453508 -0.051871594 0.027134005 -523.67457 0 Loop time of 0.408637 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 = -523.674490648 -523.674574775 -523.674574775 Force two-norm initial, final = 0.121251 5.84444e-05 Force max component initial, final = 0.0930888 4.13767e-05 Final line search alpha, max atom move = 1 4.13767e-05 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35818 | 0.35818 | 0.35818 | 0.0 | 87.65 Neigh | 0.0069609 | 0.0069609 | 0.0069609 | 0.0 | 1.70 Comm | 0.010935 | 0.010935 | 0.010935 | 0.0 | 2.68 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.09 Other | | 0.03215 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 499152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499152 -523.69822 -523.69822 -179.22649 -21.545245 -194.39827 -321.73596 -523.69822 0 499200 -523.69889 -523.69889 7.6149539 42.962535 1.9785531 -22.096226 -523.69889 0 499300 -523.69895 -523.69895 -1.4883287 -1.9958082 -9.5944127 7.1252348 -523.69895 0 499400 -523.69896 -523.69896 7.3273357 13.246654 4.2806301 4.4547226 -523.69896 0 499500 -523.69896 -523.69896 -1.5481381 -1.7029411 1.8681485 -4.8096217 -523.69896 0 499600 -523.69897 -523.69897 0.13822278 0.23851517 0.14453899 0.031614172 -523.69897 0 499700 -523.69897 -523.69897 0.13040426 0.17205771 0.10077612 0.11837895 -523.69897 0 499800 -523.69897 -523.69897 0.045471555 0.049435229 0.03215885 0.054820587 -523.69897 0 499900 -523.69897 -523.69897 -0.00011049566 0.00056803235 -0.00067379989 -0.00022571945 -523.69897 0 499926 -523.69897 -523.69897 -0.00020840114 -0.0006842292 7.5755697e-05 -1.6729911e-05 -523.69897 0 Loop time of 0.691875 on 1 procs for 774 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.698224345 -523.698965467 -523.698965467 Force two-norm initial, final = 0.31423 5.56482e-07 Force max component initial, final = 0.256629 5.45608e-07 Final line search alpha, max atom move = 1 5.45608e-07 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57315 | 0.57315 | 0.57315 | 0.0 | 82.84 Neigh | 0.046634 | 0.046634 | 0.046634 | 0.0 | 6.74 Comm | 0.019941 | 0.019941 | 0.019941 | 0.0 | 2.88 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.08 Other | | 0.05151 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 120 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 : 499926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499926 -523.74055 -523.74055 -367.05181 -283.70726 -197.50917 -619.939 -523.74055 0 500000 -523.74278 -523.74278 -4.0137987 -5.410669 -6.6049553 -0.025771654 -523.74278 0 500100 -523.74286 -523.74286 -0.75429088 -2.8299903 3.761706 -3.1945884 -523.74286 0 500200 -523.74286 -523.74286 -0.21204649 1.1600707 -0.76827638 -1.0279338 -523.74286 0 500300 -523.74286 -523.74286 0.51297824 0.34816881 0.76481221 0.42595371 -523.74286 0 500400 -523.74286 -523.74286 0.11231174 -0.30254072 0.27831968 0.36115626 -523.74286 0 500500 -523.74286 -523.74286 0.0022100083 -0.00081247119 0.0046535752 0.002788921 -523.74286 0 500600 -523.74286 -523.74286 0.0025157431 0.0016193151 0.010978983 -0.0050510692 -523.74286 0 500686 -523.74286 -523.74286 3.6673054e-05 1.7445705e-05 2.9026041e-05 6.3547417e-05 -523.74286 0 Loop time of 0.663358 on 1 procs for 760 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.740548066 -523.742862922 -523.742862922 Force two-norm initial, final = 0.58915 2.01165e-07 Force max component initial, final = 0.494353 6.06979e-08 Final line search alpha, max atom move = 1 6.06979e-08 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56264 | 0.56264 | 0.56264 | 0.0 | 84.82 Neigh | 0.030495 | 0.030495 | 0.030495 | 0.0 | 4.60 Comm | 0.018568 | 0.018568 | 0.018568 | 0.0 | 2.80 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00053668 | 0.00053668 | 0.00053668 | 0.0 | 0.08 Other | | 0.05103 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 500686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500686 -523.80714 -523.80714 -410.95077 -257.75033 -169.26248 -805.83951 -523.80714 0 500700 -523.8096 -523.8096 -292.24305 -213.50049 -345.61758 -317.61108 -523.8096 0 500800 -523.81059 -523.81059 25.164188 24.87481 -9.4128334 60.030587 -523.81059 0 500900 -523.81061 -523.81061 2.7776174 8.180038 0.24483305 -0.092019034 -523.81061 0 501000 -523.81062 -523.81062 0.94499619 -1.3524802 3.767553 0.41991571 -523.81062 0 501100 -523.81062 -523.81062 0.058324007 0.091102471 -0.020253857 0.10412341 -523.81062 0 501200 -523.81062 -523.81062 0.16852022 0.15770743 0.25557181 0.092281426 -523.81062 0 501300 -523.81062 -523.81062 0.13869511 0.13713434 0.070698957 0.20825203 -523.81062 0 501400 -523.81062 -523.81062 0.0059193644 0.0075677334 0.0038563368 0.0063340231 -523.81062 0 501454 -523.81062 -523.81062 -0.00068717673 -0.0021593741 0.00070776656 -0.00060992269 -523.81062 0 Loop time of 0.68476 on 1 procs for 768 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.807144352 -523.810617594 -523.810617594 Force two-norm initial, final = 0.719748 2.35704e-06 Force max component initial, final = 0.642284 1.72032e-06 Final line search alpha, max atom move = 1 1.72032e-06 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57141 | 0.57141 | 0.57141 | 0.0 | 83.45 Neigh | 0.041049 | 0.041049 | 0.041049 | 0.0 | 5.99 Comm | 0.019618 | 0.019618 | 0.019618 | 0.0 | 2.86 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 0.08 Other | | 0.05202 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 102 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 501454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501454 -523.89559 -523.89559 -372.04152 -60.915245 -131.4995 -923.70982 -523.89559 0 501500 -523.89944 -523.89944 -134.24555 -64.770978 -243.26687 -94.698808 -523.89944 0 501600 -523.89972 -523.89972 -0.86923114 -3.2301466 9.9735592 -9.351106 -523.89972 0 501700 -523.89972 -523.89972 0.77985323 0.64338951 0.3149654 1.3812048 -523.89972 0 501800 -523.89972 -523.89972 0.13726186 0.2042403 0.35358527 -0.14604 -523.89972 0 501900 -523.89972 -523.89972 0.15349581 0.019730376 0.18461669 0.25614035 -523.89972 0 502000 -523.89972 -523.89972 0.0016697857 0.002821176 0.0059029596 -0.0037147786 -523.89972 0 502092 -523.89972 -523.89972 -3.7221334e-05 -4.5372806e-05 -8.5838312e-05 1.9547115e-05 -523.89972 0 Loop time of 0.564394 on 1 procs for 638 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.895591931 -523.899722716 -523.899722716 Force two-norm initial, final = 0.784199 9.67721e-08 Force max component initial, final = 0.735852 6.83521e-08 Final line search alpha, max atom move = 1 6.83521e-08 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47254 | 0.47254 | 0.47254 | 0.0 | 83.73 Neigh | 0.032881 | 0.032881 | 0.032881 | 0.0 | 5.83 Comm | 0.016089 | 0.016089 | 0.016089 | 0.0 | 2.85 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.09 Other | | 0.04231 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 502092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502092 -524.00057 -524.00057 -347.1938 96.896182 -93.044972 -1045.4326 -524.00057 0 502100 -524.00414 -524.00414 -148.28032 233.58838 -13.294724 -665.13461 -524.00414 0 502200 -524.00539 -524.00539 -5.2618662 -7.1950851 -22.866108 14.275595 -524.00539 0 502300 -524.00541 -524.00541 1.2845547 5.2640201 2.6004765 -4.0108325 -524.00541 0 502400 -524.00541 -524.00541 0.18637134 -0.47151119 -0.74687109 1.7774963 -524.00541 0 502500 -524.00541 -524.00541 -0.0085354018 -0.017257287 0.0089801929 -0.017329112 -524.00541 0 502534 -524.00541 -524.00541 -0.00063119315 -0.0025934564 -0.0014495004 0.0021493774 -524.00541 0 Loop time of 0.405239 on 1 procs for 442 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.000573516 -524.005411456 -524.005411456 Force two-norm initial, final = 0.883508 3.65226e-06 Force max component initial, final = 0.832435 2.064e-06 Final line search alpha, max atom move = 1 2.064e-06 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32776 | 0.32776 | 0.32776 | 0.0 | 80.88 Neigh | 0.035675 | 0.035675 | 0.035675 | 0.0 | 8.80 Comm | 0.012067 | 0.012067 | 0.012067 | 0.0 | 2.98 Output | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.02 Modify | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 0.08 Other | | 0.02936 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 502534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502534 -524.11711 -524.11711 -346.37851 185.30257 -55.896327 -1168.5418 -524.11711 0 502600 -524.12249 -524.12249 11.52328 -91.822606 35.734554 90.657893 -524.12249 0 502700 -524.12269 -524.12269 -3.8818502 -3.6351452 -0.41551828 -7.5948872 -524.12269 0 502800 -524.1227 -524.1227 -0.039778897 0.13753957 0.22309171 -0.47996797 -524.1227 0 502900 -524.12271 -524.12271 0.22309016 0.088891348 0.35161732 0.2287618 -524.12271 0 503000 -524.12271 -524.12271 -0.020647599 -0.0049798092 -0.04459208 -0.012370907 -524.12271 0 503046 -524.12271 -524.12271 -0.00015415725 -0.0012299884 0.001454255 -0.00068673836 -524.12271 0 Loop time of 0.482459 on 1 procs for 512 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 = -524.117110733 -524.122705068 -524.122705068 Force two-norm initial, final = 0.990715 1.6491e-06 Force max component initial, final = 0.930072 1.15708e-06 Final line search alpha, max atom move = 1 1.15708e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38159 | 0.38159 | 0.38159 | 0.0 | 79.09 Neigh | 0.05128 | 0.05128 | 0.05128 | 0.0 | 10.63 Comm | 0.014748 | 0.014748 | 0.014748 | 0.0 | 3.06 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.08 Other | | 0.03439 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 132 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 : 503046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503046 -524.24017 -524.24017 -372.96527 208.3284 -44.483414 -1282.7408 -524.24017 0 503100 -524.24627 -524.24627 9.4256782 29.10284 -55.336227 54.510422 -524.24627 0 503200 -524.2466 -524.2466 0.055762736 -2.5490738 0.94812877 1.7682332 -524.2466 0 503300 -524.24661 -524.24661 0.092666733 -0.67547848 1.1990431 -0.24556437 -524.24661 0 503400 -524.24661 -524.24661 -1.3353699 -1.4580385 0.55501874 -3.1030899 -524.24661 0 503500 -524.24661 -524.24661 0.078919137 0.079553757 0.097491305 0.059712349 -524.24661 0 503600 -524.24661 -524.24661 7.2105585e-05 0.0001188055 -4.5453123e-05 0.00014296438 -524.24661 0 503642 -524.24661 -524.24661 -2.6406498e-06 -5.6874353e-06 -3.0359251e-06 8.0141086e-07 -524.24661 0 Loop time of 0.520868 on 1 procs for 596 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.240173699 -524.246606488 -524.246606488 Force two-norm initial, final = 1.08568 8.88413e-09 Force max component initial, final = 1.02057 4.52241e-09 Final line search alpha, max atom move = 1 4.52241e-09 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44125 | 0.44125 | 0.44125 | 0.0 | 84.72 Neigh | 0.025146 | 0.025146 | 0.025146 | 0.0 | 4.83 Comm | 0.014681 | 0.014681 | 0.014681 | 0.0 | 2.82 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.08 Other | | 0.03931 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 503642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503642 -524.36719 -524.36719 -575.54238 2.601732 -117.44106 -1611.7878 -524.36719 0 503700 -524.37651 -524.37651 91.537812 196.72226 -171.0924 248.98358 -524.37651 0 503800 -524.37677 -524.37677 -11.806898 -19.216354 -9.8098458 -6.3944949 -524.37677 0 503900 -524.37677 -524.37677 0.57021489 1.205163 0.18664123 0.31884046 -524.37677 0 504000 -524.37677 -524.37677 -0.005894817 0.20531319 -0.76881447 0.54581683 -524.37677 0 504100 -524.37677 -524.37677 0.02262673 0.012791082 0.06904998 -0.013960873 -524.37677 0 504146 -524.37677 -524.37677 0.00076316537 -0.013605441 0.029650023 -0.013755086 -524.37677 0 Loop time of 0.458513 on 1 procs for 504 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 = -524.367190949 -524.376770418 -524.376770418 Force two-norm initial, final = 1.33827 2.96438e-05 Force max component initial, final = 1.28185 2.35672e-05 Final line search alpha, max atom move = 1 2.35672e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37714 | 0.37714 | 0.37714 | 0.0 | 82.25 Neigh | 0.033511 | 0.033511 | 0.033511 | 0.0 | 7.31 Comm | 0.013398 | 0.013398 | 0.013398 | 0.0 | 2.92 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 0.08 Other | | 0.034 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 504146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504146 -524.50626 -524.50626 -764.686 -197.98093 -163.0493 -1933.0278 -524.50626 0 504200 -524.51748 -524.51748 -430.85361 -444.96744 -381.77594 -465.81744 -524.51748 0 504300 -524.51816 -524.51816 -5.734063 -9.0207476 -10.9709 2.7894585 -524.51816 0 504400 -524.51818 -524.51818 -3.9535088 -4.6883028 -6.2699837 -0.9022398 -524.51818 0 504500 -524.51818 -524.51818 -0.5884324 -0.5965923 -0.53943858 -0.62926634 -524.51818 0 504600 -524.51818 -524.51818 0.0015269802 0.0026493051 0.0021363174 -0.00020468208 -524.51818 0 504622 -524.51818 -524.51818 -0.0018898766 -0.0023706584 0.003172848 -0.0064718195 -524.51818 0 Loop time of 0.443846 on 1 procs for 476 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.506261414 -524.518183786 -524.518183786 Force two-norm initial, final = 1.60322 6.04365e-06 Force max component initial, final = 1.53637 5.14421e-06 Final line search alpha, max atom move = 1 5.14421e-06 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35291 | 0.35291 | 0.35291 | 0.0 | 79.51 Neigh | 0.045152 | 0.045152 | 0.045152 | 0.0 | 10.17 Comm | 0.013551 | 0.013551 | 0.013551 | 0.0 | 3.05 Output | 6.4373e-05 | 6.4373e-05 | 6.4373e-05 | 0.0 | 0.01 Modify | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.08 Other | | 0.03184 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 118 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 504622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504622 -524.65269 -524.65269 -673.87602 -156.50504 -71.048984 -1794.074 -524.65269 0 504700 -524.66221 -524.66221 -8.1185516 -13.866337 3.8436127 -14.33293 -524.66221 0 504800 -524.66244 -524.66244 0.25758113 -0.17615111 -1.5511527 2.5000472 -524.66244 0 504900 -524.66244 -524.66244 0.14769577 0.16047908 0.61252625 -0.32991802 -524.66244 0 504992 -524.66244 -524.66244 -0.00088343124 3.8984834e-05 0.00092040768 -0.0036096862 -524.66244 0 Loop time of 0.343223 on 1 procs for 370 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 = -524.65268588 -524.662443066 -524.662443066 Force two-norm initial, final = 1.48357 1.52462e-05 Force max component initial, final = 1.42493 5.33255e-06 Final line search alpha, max atom move = 1 5.33255e-06 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2745 | 0.2745 | 0.2745 | 0.0 | 79.98 Neigh | 0.03295 | 0.03295 | 0.03295 | 0.0 | 9.60 Comm | 0.010473 | 0.010473 | 0.010473 | 0.0 | 3.05 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.01 Modify | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.07 Other | | 0.02502 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 85 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 504992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504992 -524.7878 -524.7878 -589.4341 -234.59255 -15.284546 -1518.4252 -524.7878 0 505000 -524.7922 -524.7922 125.54008 -388.6899 566.29394 199.01621 -524.7922 0 505100 -524.79466 -524.79466 -1.0598675 3.7090573 -0.5563933 -6.3322664 -524.79466 0 505200 -524.79468 -524.79468 -1.1663334 2.2661417 -2.1682278 -3.5969142 -524.79468 0 505300 -524.79468 -524.79468 -0.020298065 -0.019347611 0.0033649497 -0.044911535 -524.79468 0 505354 -524.79468 -524.79468 0.00071229702 0.0018005771 -0.011130124 0.011466438 -524.79468 0 Loop time of 0.335355 on 1 procs for 362 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 = -524.787799799 -524.794681648 -524.794681648 Force two-norm initial, final = 1.26791 3.20308e-05 Force max component initial, final = 1.20532 9.1028e-06 Final line search alpha, max atom move = 1 9.1028e-06 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26926 | 0.26926 | 0.26926 | 0.0 | 80.29 Neigh | 0.030957 | 0.030957 | 0.030957 | 0.0 | 9.23 Comm | 0.010201 | 0.010201 | 0.010201 | 0.0 | 3.04 Output | 5.3644e-05 | 5.3644e-05 | 5.3644e-05 | 0.0 | 0.02 Modify | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.09 Other | | 0.0246 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 80 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 : 505354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505354 -524.89972 -524.89972 -513.18483 -376.47777 31.912429 -1194.9891 -524.89972 0 505400 -524.90381 -524.90381 -2.0051287 6.567057 4.9773938 -17.559837 -524.90381 0 505500 -524.90396 -524.90396 4.8468197 3.1600624 6.2807929 5.0996038 -524.90396 0 505600 -524.90396 -524.90396 0.45017523 0.52367833 0.76410347 0.062743908 -524.90396 0 505700 -524.90396 -524.90396 -0.015740059 -0.018850069 -0.0031265694 -0.02524354 -524.90396 0 Loop time of 0.306899 on 1 procs for 346 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 = -524.899721124 -524.903964797 -524.903964797 Force two-norm initial, final = 1.03424 2.53902e-05 Force max component initial, final = 0.948164 2.00303e-05 Final line search alpha, max atom move = 1 2.00303e-05 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25641 | 0.25641 | 0.25641 | 0.0 | 83.55 Neigh | 0.018475 | 0.018475 | 0.018475 | 0.0 | 6.02 Comm | 0.0088024 | 0.0088024 | 0.0088024 | 0.0 | 2.87 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.01 Modify | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.08 Other | | 0.02293 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 505700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505700 -524.97903 -524.97903 -364.75711 -440.97802 151.47432 -804.76764 -524.97903 0 505800 -524.98094 -524.98094 -22.209536 -32.381353 -4.5960218 -29.651233 -524.98094 0 505900 -524.98095 -524.98095 -0.73652606 -0.61840517 -1.0924152 -0.49875777 -524.98095 0 506000 -524.98095 -524.98095 -0.28582347 -0.44837387 -0.045428769 -0.36366776 -524.98095 0 506100 -524.98095 -524.98095 -0.10323085 -0.15803966 -0.048368707 -0.10328418 -524.98095 0 506169 -524.98095 -524.98095 0.0045848832 0.0040874857 0.004135906 0.005531258 -524.98095 0 Loop time of 0.417769 on 1 procs for 469 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 = -524.979028576 -524.980953869 -524.980953869 Force two-norm initial, final = 0.763382 6.37668e-06 Force max component initial, final = 0.638325 4.38736e-06 Final line search alpha, max atom move = 1 4.38736e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34739 | 0.34739 | 0.34739 | 0.0 | 83.15 Neigh | 0.026851 | 0.026851 | 0.026851 | 0.0 | 6.43 Comm | 0.011994 | 0.011994 | 0.011994 | 0.0 | 2.87 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.01 Modify | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.08 Other | | 0.03115 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19559 ave 19559 max 19559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19559 Ave neighs/atom = 168.612 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 506169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506169 -525.01941 -525.01941 -207.85912 -490.35328 274.07901 -407.30308 -525.01941 0 506200 -525.0199 -525.0199 24.610241 32.59336 31.522748 9.7146163 -525.0199 0 506300 -525.01993 -525.01993 4.2263673 5.9927112 4.3255538 2.3608368 -525.01993 0 506400 -525.01993 -525.01993 6.8091494 9.1404946 3.8856846 7.401269 -525.01993 0 506500 -525.01993 -525.01993 0.96216642 0.50365565 2.0216089 0.36123469 -525.01993 0 506600 -525.01993 -525.01993 0.18807082 0.22206752 0.32157084 0.020574099 -525.01993 0 506700 -525.01993 -525.01993 0.0047278801 0.023995526 -0.0038841992 -0.0059276866 -525.01993 0 506713 -525.01993 -525.01993 0.046573293 0.050219008 0.043344324 0.046156547 -525.01993 0 Loop time of 0.468325 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 = -525.01940601 -525.019933137 -525.019933137 Force two-norm initial, final = 0.559224 6.83302e-05 Force max component initial, final = 0.388851 3.98259e-05 Final line search alpha, max atom move = 1 3.98259e-05 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40438 | 0.40438 | 0.40438 | 0.0 | 86.35 Neigh | 0.014592 | 0.014592 | 0.014592 | 0.0 | 3.12 Comm | 0.01278 | 0.01278 | 0.01278 | 0.0 | 2.73 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.02 Modify | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.08 Other | | 0.03612 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19599 ave 19599 max 19599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19599 Ave neighs/atom = 168.957 Neighbor list builds = 38 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 506713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506713 -525.02069 -525.02069 -66.864202 -525.79855 365.9382 -40.732259 -525.02069 0 506800 -525.02077 -525.02077 -0.049967191 -0.079652517 -0.026337795 -0.043911262 -525.02077 0 506900 -525.02077 -525.02077 -0.011202895 -0.0068488648 -0.016366819 -0.010393002 -525.02077 0 506981 -525.02077 -525.02077 0.0031892568 -0.00034547899 0.0025822177 0.0073310319 -525.02077 0 Loop time of 0.222644 on 1 procs for 268 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 = -525.020687495 -525.020767357 -525.020767357 Force two-norm initial, final = 0.509028 6.77941e-06 Force max component initial, final = 0.416908 5.81261e-06 Final line search alpha, max atom move = 1 5.81261e-06 Iterations, force evaluations = 268 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19662 | 0.19662 | 0.19662 | 0.0 | 88.31 Neigh | 0.0023322 | 0.0023322 | 0.0023322 | 0.0 | 1.05 Comm | 0.0059061 | 0.0059061 | 0.0059061 | 0.0 | 2.65 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.01 Modify | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.09 Other | | 0.01757 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 506981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506981 -524.98822 -524.98822 59.877 -515.68498 421.55805 273.75793 -524.98822 0 507000 -524.98851 -524.98851 -32.822303 25.979083 -86.781101 -37.664891 -524.98851 0 507100 -524.98853 -524.98853 -0.33208606 -1.6643113 0.2889002 0.37915294 -524.98853 0 507200 -524.98853 -524.98853 -0.15414226 -0.18907507 -0.11145267 -0.16189903 -524.98853 0 507300 -524.98853 -524.98853 -0.061994894 -0.01595683 -0.13255558 -0.037472275 -524.98853 0 507400 -524.98853 -524.98853 0.027931946 0.017140887 0.044952257 0.021702693 -524.98853 0 507500 -524.98853 -524.98853 2.7616754e-05 -7.5619052e-05 9.7611833e-05 6.085748e-05 -524.98853 0 507523 -524.98853 -524.98853 -7.3889244e-06 -1.513079e-05 -3.0984644e-05 2.3948661e-05 -524.98853 0 Loop time of 0.457393 on 1 procs for 542 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 = -524.988217751 -524.988528886 -524.988528886 Force two-norm initial, final = 0.575382 3.45055e-08 Force max component initial, final = 0.408874 2.45631e-08 Final line search alpha, max atom move = 1 2.45631e-08 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39802 | 0.39802 | 0.39802 | 0.0 | 87.02 Neigh | 0.010712 | 0.010712 | 0.010712 | 0.0 | 2.34 Comm | 0.012416 | 0.012416 | 0.012416 | 0.0 | 2.71 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.09 Other | | 0.03577 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19566 ave 19566 max 19566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19566 Ave neighs/atom = 168.672 Neighbor list builds = 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 : 507523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507523 -524.93129 -524.93129 182.57337 -424.92932 445.68885 526.96057 -524.93129 0 507600 -524.93216 -524.93216 -6.6423177 -15.58509 -5.9276338 1.585771 -524.93216 0 507700 -524.93217 -524.93217 -0.15564196 -0.1764045 -0.27145201 -0.01906937 -524.93217 0 507792 -524.93217 -524.93217 -0.0099930218 -0.026278515 0.0093719155 -0.013072466 -524.93217 0 Loop time of 0.238151 on 1 procs for 269 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 = -524.931294506 -524.932174517 -524.932174517 Force two-norm initial, final = 0.656306 3.8306e-05 Force max component initial, final = 0.41783 2.08434e-05 Final line search alpha, max atom move = 1 2.08434e-05 Iterations, force evaluations = 269 538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19775 | 0.19775 | 0.19775 | 0.0 | 83.04 Neigh | 0.015484 | 0.015484 | 0.015484 | 0.0 | 6.50 Comm | 0.0068498 | 0.0068498 | 0.0068498 | 0.0 | 2.88 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.01 Modify | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.08 Other | | 0.01785 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 507792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507792 -524.86162 -524.86162 312.33877 -227.55508 445.5929 718.9785 -524.86162 0 507800 -524.86264 -524.86264 74.726906 132.96291 1.7602514 89.457561 -524.86264 0 507900 -524.86314 -524.86314 -3.3016603 0.19808849 -7.3240587 -2.7790108 -524.86314 0 508000 -524.86314 -524.86314 0.21633499 0.25569578 0.4340498 -0.040740609 -524.86314 0 508100 -524.86314 -524.86314 0.33726147 0.025577149 0.62405218 0.36215508 -524.86314 0 508200 -524.86314 -524.86314 -0.056768036 -0.076756741 -0.026616234 -0.066931133 -524.86314 0 508300 -524.86314 -524.86314 0.00062519019 0.00077467537 0.00061954068 0.00048135451 -524.86314 0 508400 -524.86314 -524.86314 1.6034296e-06 1.4916142e-06 -5.0585234e-06 8.3771982e-06 -524.86314 0 508401 -524.86314 -524.86314 -4.0572615e-05 -4.0272563e-05 -5.1940995e-05 -2.9504287e-05 -524.86314 0 Loop time of 0.517959 on 1 procs for 609 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 = -524.861621427 -524.863142413 -524.863142413 Force two-norm initial, final = 0.716898 5.73488e-08 Force max component initial, final = 0.570146 4.11921e-08 Final line search alpha, max atom move = 1 4.11921e-08 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44755 | 0.44755 | 0.44755 | 0.0 | 86.41 Neigh | 0.014822 | 0.014822 | 0.014822 | 0.0 | 2.86 Comm | 0.01422 | 0.01422 | 0.01422 | 0.0 | 2.75 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.02 Modify | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.08 Other | | 0.04083 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 508401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508401 -524.79189 -524.79189 443.40258 57.835797 423.94934 848.42261 -524.79189 0 508500 -524.79394 -524.79394 -10.802867 -42.386832 5.5848173 4.393415 -524.79394 0 508600 -524.79394 -524.79394 0.26258887 0.36453147 0.12227484 0.3009603 -524.79394 0 508677 -524.79394 -524.79394 -0.013925706 -0.0091517939 0.094029974 -0.1266553 -524.79394 0 Loop time of 0.257326 on 1 procs for 276 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.791886727 -524.793940423 -524.793940423 Force two-norm initial, final = 0.78037 0.000130995 Force max component initial, final = 0.672927 0.000100461 Final line search alpha, max atom move = 1 0.000100461 Iterations, force evaluations = 276 552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20418 | 0.20418 | 0.20418 | 0.0 | 79.35 Neigh | 0.026103 | 0.026103 | 0.026103 | 0.0 | 10.14 Comm | 0.0079803 | 0.0079803 | 0.0079803 | 0.0 | 3.10 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.01 Modify | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.07 Other | | 0.01885 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 67 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 : 508677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508677 -524.73309 -524.73309 500.31628 253.02093 365.53929 882.38861 -524.73309 0 508700 -524.735 -524.735 -79.281713 -205.33112 34.128845 -66.642867 -524.735 0 508800 -524.73523 -524.73523 2.6959543 0.71820405 4.6163227 2.7533361 -524.73523 0 508900 -524.73524 -524.73524 0.80959098 2.8450907 5.2617495 -5.6780672 -524.73524 0 509000 -524.73524 -524.73524 0.051808182 0.23870732 0.10316999 -0.18645277 -524.73524 0 509100 -524.73524 -524.73524 0.014534893 0.22007647 -0.16402253 -0.012449261 -524.73524 0 509157 -524.73524 -524.73524 -0.044192842 -0.029791401 -0.097522469 -0.0052646568 -524.73524 0 Loop time of 0.414281 on 1 procs for 480 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 = -524.733085093 -524.735235505 -524.735235505 Force two-norm initial, final = 0.808775 8.13e-05 Force max component initial, final = 0.700068 7.73978e-05 Final line search alpha, max atom move = 1 7.73978e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35289 | 0.35289 | 0.35289 | 0.0 | 85.18 Neigh | 0.017074 | 0.017074 | 0.017074 | 0.0 | 4.12 Comm | 0.011607 | 0.011607 | 0.011607 | 0.0 | 2.80 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00033236 | 0.00033236 | 0.00033236 | 0.0 | 0.08 Other | | 0.0323 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 509157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509157 -524.68926 -524.68926 412.0185 170.56275 265.9786 799.51415 -524.68926 0 509200 -524.69081 -524.69081 -14.08218 -16.653261 -26.629892 1.0366126 -524.69081 0 509300 -524.69089 -524.69089 -3.1922185 -4.5480149 -4.8966415 -0.13199894 -524.69089 0 509400 -524.69089 -524.69089 0.2207108 -0.78695818 2.2807108 -0.83162026 -524.69089 0 509500 -524.69089 -524.69089 0.78757636 0.57140628 -0.63687102 2.4281938 -524.69089 0 509600 -524.69089 -524.69089 -0.011314673 -0.019829181 -0.014623391 0.00050855317 -524.69089 0 509700 -524.69089 -524.69089 0.00056882368 0.00040371942 0.00079064594 0.00051210568 -524.69089 0 509722 -524.69089 -524.69089 5.0156193e-06 -2.7881099e-05 -2.3853443e-05 6.67814e-05 -524.69089 0 Loop time of 0.487 on 1 procs for 565 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.689260613 -524.690886196 -524.690886196 Force two-norm initial, final = 0.701163 7.36473e-08 Force max component initial, final = 0.634528 5.30019e-08 Final line search alpha, max atom move = 1 5.30019e-08 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41471 | 0.41471 | 0.41471 | 0.0 | 85.16 Neigh | 0.020821 | 0.020821 | 0.020821 | 0.0 | 4.28 Comm | 0.013588 | 0.013588 | 0.013588 | 0.0 | 2.79 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.08 Other | | 0.03742 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 509722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509722 -524.65885 -524.65885 287.36929 6.0813484 178.27377 677.75274 -524.65885 0 509800 -524.65984 -524.65984 11.122779 6.8973158 -7.8357243 34.306746 -524.65984 0 509900 -524.65986 -524.65986 -1.0328491 -0.89907148 -1.008137 -1.1913388 -524.65986 0 510000 -524.65986 -524.65986 0.017830691 -0.13417909 0.058198874 0.12947229 -524.65986 0 510036 -524.65986 -524.65986 -0.00080773989 -0.0072943414 -0.0035681627 0.0084392845 -524.65986 0 Loop time of 0.279703 on 1 procs for 314 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.658851485 -524.659862742 -524.659862742 Force two-norm initial, final = 0.567688 1.43541e-05 Force max component initial, final = 0.538047 6.69948e-06 Final line search alpha, max atom move = 1 6.69948e-06 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23257 | 0.23257 | 0.23257 | 0.0 | 83.15 Neigh | 0.017787 | 0.017787 | 0.017787 | 0.0 | 6.36 Comm | 0.0080695 | 0.0080695 | 0.0080695 | 0.0 | 2.89 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.01 Modify | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.09 Other | | 0.02099 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 510036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510036 -524.63889 -524.63889 204.58329 -63.574624 102.59296 574.73152 -524.63889 0 510100 -524.63948 -524.63948 4.330407 -9.1030879 -7.0736903 29.167999 -524.63948 0 510200 -524.6395 -524.6395 -0.5431846 -0.6409432 -0.47205248 -0.51655813 -524.6395 0 510300 -524.6395 -524.6395 0.21554366 0.18464583 0.45794816 0.0040370042 -524.6395 0 510400 -524.6395 -524.6395 0.0078585377 -0.19715535 0.17449884 0.04623212 -524.6395 0 510481 -524.6395 -524.6395 -0.00019301059 -3.9093564e-05 -0.00065526654 0.00011532833 -524.6395 0 Loop time of 0.387914 on 1 procs for 445 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.638890046 -524.639499392 -524.639499392 Force two-norm initial, final = 0.47164 9.1271e-06 Force max component initial, final = 0.45636 1.98031e-06 Final line search alpha, max atom move = 1 1.98031e-06 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32649 | 0.32649 | 0.32649 | 0.0 | 84.16 Neigh | 0.020525 | 0.020525 | 0.020525 | 0.0 | 5.29 Comm | 0.011035 | 0.011035 | 0.011035 | 0.0 | 2.84 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.01 Modify | 0.00030756 | 0.00030756 | 0.00030756 | 0.0 | 0.08 Other | | 0.02951 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 53 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 : 510481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510481 -524.62953 -524.62953 202.44717 55.224168 40.10603 512.01131 -524.62953 0 510500 -524.62982 -524.62982 50.23634 6.3175096 50.969077 93.422434 -524.62982 0 510600 -524.62994 -524.62994 -0.3488405 -0.21986975 -0.47257655 -0.3540752 -524.62994 0 510700 -524.62994 -524.62994 0.2602922 0.21333337 0.35818557 0.20935765 -524.62994 0 510800 -524.62994 -524.62994 0.0011577148 0.0031794097 0.0013545332 -0.0010607986 -524.62994 0 510878 -524.62994 -524.62994 0.0056859265 0.01190748 0.014324031 -0.0091737308 -524.62994 0 Loop time of 0.339612 on 1 procs for 397 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.629527508 -524.629941621 -524.629941621 Force two-norm initial, final = 0.412864 1.65463e-05 Force max component initial, final = 0.406626 1.13782e-05 Final line search alpha, max atom move = 1 1.13782e-05 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28732 | 0.28732 | 0.28732 | 0.0 | 84.60 Neigh | 0.016021 | 0.016021 | 0.016021 | 0.0 | 4.72 Comm | 0.0096853 | 0.0096853 | 0.0096853 | 0.0 | 2.85 Output | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.01 Modify | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.07 Other | | 0.02629 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 510878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510878 -524.63092 -524.63092 186.15032 154.83924 -22.667288 426.279 -524.63092 0 510900 -524.63112 -524.63112 -46.218046 42.943639 -161.87786 -19.719918 -524.63112 0 511000 -524.63118 -524.63118 -0.5696257 1.0318386 -0.88030729 -1.8604084 -524.63118 0 511100 -524.63118 -524.63118 0.61814724 0.079008065 -0.11631914 1.8917528 -524.63118 0 511200 -524.63118 -524.63118 0.13273063 -0.25324979 0.035531528 0.61591014 -524.63118 0 511300 -524.63118 -524.63118 -0.0083688153 -0.039708127 -0.0055093904 0.020111072 -524.63118 0 511377 -524.63118 -524.63118 0.0060951589 0.011186851 0.0048249087 0.0022737173 -524.63118 0 Loop time of 0.428519 on 1 procs for 499 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.630923204 -524.631183497 -524.631183497 Force two-norm initial, final = 0.362979 1.63836e-05 Force max component initial, final = 0.338594 8.8866e-06 Final line search alpha, max atom move = 1 8.8866e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.362 | 0.362 | 0.362 | 0.0 | 84.48 Neigh | 0.020738 | 0.020738 | 0.020738 | 0.0 | 4.84 Comm | 0.012187 | 0.012187 | 0.012187 | 0.0 | 2.84 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00035357 | 0.00035357 | 0.00035357 | 0.0 | 0.08 Other | | 0.03318 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 511377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511377 -524.64338 -524.64338 54.748307 23.237914 -99.365235 240.37224 -524.64338 0 511400 -524.64353 -524.64353 10.850222 25.375642 35.924105 -28.749081 -524.64353 0 511500 -524.64354 -524.64354 0.64114177 1.9743888 -0.33810805 0.28714454 -524.64354 0 511600 -524.64354 -524.64354 -0.98807689 -0.93823859 -0.55384375 -1.4721483 -524.64354 0 511700 -524.64354 -524.64354 -0.014494753 0.18414629 -0.3282607 0.10063015 -524.64354 0 511800 -524.64354 -524.64354 -0.030461069 -0.01782211 -0.14320077 0.069639676 -524.64354 0 511876 -524.64354 -524.64354 7.6131891e-05 -0.0001682506 -0.00069956017 0.0010962064 -524.64354 0 Loop time of 0.419025 on 1 procs for 499 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.643378213 -524.643542616 -524.643542616 Force two-norm initial, final = 0.218363 1.15985e-06 Force max component initial, final = 0.190955 8.70793e-07 Final line search alpha, max atom move = 1 8.70793e-07 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36105 | 0.36105 | 0.36105 | 0.0 | 86.17 Neigh | 0.012369 | 0.012369 | 0.012369 | 0.0 | 2.95 Comm | 0.011715 | 0.011715 | 0.011715 | 0.0 | 2.80 Output | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.01 Modify | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.08 Other | | 0.03348 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 511876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511876 -524.66874 -524.66874 -103.99734 -134.27137 -183.67167 5.9510258 -524.66874 0 511900 -524.66911 -524.66911 -0.21881011 -2.6381652 2.2125025 -0.2307676 -524.66911 0 512000 -524.66911 -524.66911 -0.042671905 -0.12587282 -0.042420364 0.040277471 -524.66911 0 512100 -524.66911 -524.66911 0.0020293126 -0.00085308883 0.0017268562 0.0052141703 -524.66911 0 512104 -524.66911 -524.66911 0.00031608649 0.00034258895 0.0042400428 -0.0036343723 -524.66911 0 Loop time of 0.191347 on 1 procs for 228 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 = -524.66873504 -524.669111449 -524.669111449 Force two-norm initial, final = 0.211591 9.2764e-06 Force max component initial, final = 0.145917 3.3683e-06 Final line search alpha, max atom move = 1 3.3683e-06 Iterations, force evaluations = 228 456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16514 | 0.16514 | 0.16514 | 0.0 | 86.31 Neigh | 0.0053759 | 0.0053759 | 0.0053759 | 0.0 | 2.81 Comm | 0.0053632 | 0.0053632 | 0.0053632 | 0.0 | 2.80 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.02 Modify | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.09 Other | | 0.01525 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 512104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512104 -524.70757 -524.70757 -235.7287 -233.07281 -275.06266 -199.05064 -524.70757 0 512200 -524.70837 -524.70837 2.2624893 4.7272702 6.0264094 -3.9662116 -524.70837 0 512300 -524.70837 -524.70837 -2.4319144 -1.3745908 -2.8849355 -3.0362171 -524.70837 0 512400 -524.70837 -524.70837 -0.7100557 -0.40422324 -0.40414318 -1.3218007 -524.70837 0 512500 -524.70837 -524.70837 0.028158504 0.038341384 -0.031604335 0.077738463 -524.70837 0 512600 -524.70837 -524.70837 -0.0020810323 9.8315459e-06 0.0056021944 -0.011855123 -524.70837 0 512700 -524.70837 -524.70837 -2.5390231e-05 0.00086714719 -0.0017143336 0.00077101568 -524.70837 0 512800 -524.70837 -524.70837 -9.1760653e-05 -9.3086612e-05 -3.054675e-06 -0.00017914067 -524.70837 0 512900 -524.70837 -524.70837 -4.7738015e-10 9.6423743e-08 4.0670213e-08 -1.385261e-07 -524.70837 0 512948 -524.70837 -524.70837 7.5255418e-09 -5.9855611e-09 1.7995597e-08 1.056659e-08 -524.70837 0 Loop time of 0.702823 on 1 procs for 844 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.707573459 -524.708374566 -524.708374566 Force two-norm initial, final = 0.357591 1.94525e-11 Force max component initial, final = 0.218502 1.42931e-11 Final line search alpha, max atom move = 1 1.42931e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6126 | 0.6126 | 0.6126 | 0.0 | 87.16 Neigh | 0.013365 | 0.013365 | 0.013365 | 0.0 | 1.90 Comm | 0.019273 | 0.019273 | 0.019273 | 0.0 | 2.74 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.09 Other | | 0.05684 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 512948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512948 -524.75664 -524.75664 -212.97133 -63.877263 -320.85911 -254.17761 -524.75664 0 513000 -524.75749 -524.75749 2.8306112 26.814615 12.725004 -31.047786 -524.75749 0 513100 -524.7575 -524.7575 -0.066192376 -0.12803677 0.10780292 -0.17834327 -524.7575 0 513200 -524.7575 -524.7575 0.0034046485 -0.015747521 -0.017811607 0.043773073 -524.7575 0 513242 -524.7575 -524.7575 0.0028729649 0.005914939 0.0042836538 -0.001579698 -524.7575 0 Loop time of 0.24718 on 1 procs for 294 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 = -524.756643395 -524.757501839 -524.757501839 Force two-norm initial, final = 0.36002 9.21055e-06 Force max component initial, final = 0.254833 4.69693e-06 Final line search alpha, max atom move = 1 4.69693e-06 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21304 | 0.21304 | 0.21304 | 0.0 | 86.19 Neigh | 0.0076871 | 0.0076871 | 0.0076871 | 0.0 | 3.11 Comm | 0.0067978 | 0.0067978 | 0.0067978 | 0.0 | 2.75 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.02 Modify | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.09 Other | | 0.01939 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 513242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513242 -524.80647 -524.80647 -115.9113 192.62088 -327.76796 -212.58683 -524.80647 0 513300 -524.80706 -524.80706 35.145983 28.181051 51.69887 25.558028 -524.80706 0 513400 -524.80707 -524.80707 -0.32687322 -0.65691602 1.8519187 -2.1756224 -524.80707 0 513500 -524.80707 -524.80707 -1.409572 -0.13656861 -2.0483183 -2.0438291 -524.80707 0 513600 -524.80707 -524.80707 0.39152543 0.30879818 0.39567162 0.47010648 -524.80707 0 513700 -524.80707 -524.80707 0.27202939 0.16692538 0.40834939 0.2408134 -524.80707 0 513759 -524.80707 -524.80707 -0.001885571 -0.0053878813 0.0047477213 -0.005016553 -524.80707 0 Loop time of 0.432309 on 1 procs for 517 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.806465937 -524.807071912 -524.807071912 Force two-norm initial, final = 0.36682 7.4431e-06 Force max component initial, final = 0.260275 4.2775e-06 Final line search alpha, max atom move = 1 4.2775e-06 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3788 | 0.3788 | 0.3788 | 0.0 | 87.62 Neigh | 0.0065475 | 0.0065475 | 0.0065475 | 0.0 | 1.51 Comm | 0.011684 | 0.011684 | 0.011684 | 0.0 | 2.70 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.09 Other | | 0.03483 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 513759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513759 -524.84594 -524.84594 -40.991599 357.736 -316.31277 -164.39803 -524.84594 0 513800 -524.84626 -524.84626 19.692392 66.405478 3.1092745 -10.437577 -524.84626 0 513900 -524.84627 -524.84627 0.3713103 1.3816123 0.1701293 -0.43781073 -524.84627 0 514000 -524.84627 -524.84627 0.29934184 1.1098085 0.12296592 -0.33474889 -524.84627 0 514100 -524.84627 -524.84627 0.013703902 0.064775146 -0.01606588 -0.0075975595 -524.84627 0 514122 -524.84627 -524.84627 0.00094058978 0.001132895 0.0019775426 -0.00028866823 -524.84627 0 Loop time of 0.309019 on 1 procs for 363 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.845939175 -524.846267775 -524.846267775 Force two-norm initial, final = 0.409879 8.72207e-06 Force max component initial, final = 0.284042 2.14508e-06 Final line search alpha, max atom move = 1 2.14508e-06 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26291 | 0.26291 | 0.26291 | 0.0 | 85.08 Neigh | 0.013097 | 0.013097 | 0.013097 | 0.0 | 4.24 Comm | 0.008759 | 0.008759 | 0.008759 | 0.0 | 2.83 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.01 Modify | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.09 Other | | 0.02393 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 34 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 514122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514122 -524.8652 -524.8652 -10.608198 403.62603 -289.4265 -146.02413 -524.8652 0 514200 -524.86533 -524.86533 -2.0204481 -4.9659072 -0.67904998 -0.41638704 -524.86533 0 514300 -524.86533 -524.86533 -0.27963092 -0.33603136 -0.21187234 -0.29098907 -524.86533 0 514400 -524.86533 -524.86533 0.032146956 0.0423368 0.02231743 0.031786638 -524.86533 0 514445 -524.86533 -524.86533 -0.0033828646 -0.0029309903 -0.0016932193 -0.0055243841 -524.86533 0 Loop time of 0.269192 on 1 procs for 323 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 = -524.865199465 -524.865331583 -524.865331583 Force two-norm initial, final = 0.412801 6.29972e-06 Force max component initial, final = 0.320464 4.38635e-06 Final line search alpha, max atom move = 1 4.38635e-06 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23175 | 0.23175 | 0.23175 | 0.0 | 86.09 Neigh | 0.0082207 | 0.0082207 | 0.0082207 | 0.0 | 3.05 Comm | 0.0074987 | 0.0074987 | 0.0074987 | 0.0 | 2.79 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.02 Modify | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.09 Other | | 0.02145 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 514445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514445 -524.85778 -524.85778 10.942362 379.03196 -240.78525 -105.41962 -524.85778 0 514500 -524.85784 -524.85784 2.5946197 3.8176228 -4.0523288 8.018565 -524.85784 0 514600 -524.85784 -524.85784 1.5192855 -0.2578456 2.4109234 2.4047788 -524.85784 0 514700 -524.85784 -524.85784 0.076197805 0.5340377 -0.57364512 0.26820083 -524.85784 0 514800 -524.85784 -524.85784 0.13393135 0.13575348 0.14270386 0.12333672 -524.85784 0 514900 -524.85784 -524.85784 -0.005455722 -0.018272808 -0.0074722704 0.0093779128 -524.85784 0 514912 -524.85784 -524.85784 0.00030140944 -0.0021707632 0.0010575339 0.0020174576 -524.85784 0 Loop time of 0.379954 on 1 procs for 467 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.857780482 -524.857843933 -524.857843933 Force two-norm initial, final = 0.367064 5.46742e-06 Force max component initial, final = 0.30093 1.72316e-06 Final line search alpha, max atom move = 1 1.72316e-06 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33543 | 0.33543 | 0.33543 | 0.0 | 88.28 Neigh | 0.002995 | 0.002995 | 0.002995 | 0.0 | 0.79 Comm | 0.010197 | 0.010197 | 0.010197 | 0.0 | 2.68 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.09 Other | | 0.03093 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 514912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514912 -524.82092 -524.82092 90.191999 351.85867 -161.73642 80.453741 -524.82092 0 515000 -524.82126 -524.82126 -3.2320566 -3.07948 -4.4860085 -2.1306812 -524.82126 0 515100 -524.82126 -524.82126 -1.644428 -1.9025125 -0.55229653 -2.478475 -524.82126 0 515200 -524.82126 -524.82126 -0.88094039 -1.2279418 -0.95766516 -0.45721425 -524.82126 0 515300 -524.82126 -524.82126 -0.13083889 -0.25450902 -0.15112635 0.0131187 -524.82126 0 515400 -524.82126 -524.82126 -0.19587415 -0.2125906 -0.23098921 -0.14404265 -524.82126 0 515500 -524.82126 -524.82126 -0.049643259 -0.03282613 -0.12112427 0.0050206244 -524.82126 0 515558 -524.82126 -524.82126 -0.032799988 -0.0054825106 -0.046823203 -0.04609425 -524.82126 0 Loop time of 0.526283 on 1 procs for 646 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 = -524.820918964 -524.821260652 -524.821260652 Force two-norm initial, final = 0.328826 5.90401e-05 Force max component initial, final = 0.279356 3.71812e-05 Final line search alpha, max atom move = 1 3.71812e-05 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46306 | 0.46306 | 0.46306 | 0.0 | 87.99 Neigh | 0.0060339 | 0.0060339 | 0.0060339 | 0.0 | 1.15 Comm | 0.014164 | 0.014164 | 0.014164 | 0.0 | 2.69 Output | 7.7486e-05 | 7.7486e-05 | 7.7486e-05 | 0.0 | 0.01 Modify | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 0.09 Other | | 0.04248 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 515558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515558 -524.75525 -524.75525 197.96706 316.44797 -66.76115 344.21437 -524.75525 0 515600 -524.75654 -524.75654 81.811223 57.081146 113.45879 74.893732 -524.75654 0 515700 -524.75657 -524.75657 -1.1577002 -5.6501168 1.7372419 0.43977431 -524.75657 0 515800 -524.75657 -524.75657 2.3308156 3.1962537 0.52027824 3.2759149 -524.75657 0 515900 -524.75657 -524.75657 -0.42459072 -0.82213136 0.82673615 -1.278377 -524.75657 0 515997 -524.75657 -524.75657 -0.00054333299 -0.0080574748 0.00099239957 0.0054350762 -524.75657 0 Loop time of 0.382946 on 1 procs for 439 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 = -524.755253575 -524.756574958 -524.756574958 Force two-norm initial, final = 0.415521 1.0131e-05 Force max component initial, final = 0.273308 6.39844e-06 Final line search alpha, max atom move = 1 6.39844e-06 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3163 | 0.3163 | 0.3163 | 0.0 | 82.60 Neigh | 0.025133 | 0.025133 | 0.025133 | 0.0 | 6.56 Comm | 0.011461 | 0.011461 | 0.011461 | 0.0 | 2.99 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.01 Modify | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.08 Other | | 0.02968 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 515997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515997 -524.6653 -524.6653 262.24532 223.41784 -4.7385575 568.05668 -524.6653 0 516000 -524.66624 -524.66624 713.43271 2.8577057 478.48138 1658.959 -524.66624 0 516100 -524.668 -524.668 -4.8237493 -2.7470757 -4.8666413 -6.8575309 -524.668 0 516200 -524.66801 -524.66801 -0.38477271 -1.0354187 -0.20105074 0.082151366 -524.66801 0 516300 -524.66801 -524.66801 0.028361278 -0.010508666 0.017053828 0.07853867 -524.66801 0 516380 -524.66801 -524.66801 -0.0004295072 8.5689954e-05 -0.00047300596 -0.0009012056 -524.66801 0 Loop time of 0.337564 on 1 procs for 383 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.665300503 -524.66800569 -524.66800569 Force two-norm initial, final = 0.544817 9.50931e-07 Force max component initial, final = 0.451128 7.15708e-07 Final line search alpha, max atom move = 1 7.15708e-07 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27539 | 0.27539 | 0.27539 | 0.0 | 81.58 Neigh | 0.0258 | 0.0258 | 0.0258 | 0.0 | 7.64 Comm | 0.010247 | 0.010247 | 0.010247 | 0.0 | 3.04 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.08 Other | | 0.02581 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 516380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516380 -524.55653 -524.55653 254.60951 51.349457 -5.2815621 717.76065 -524.55653 0 516400 -524.55998 -524.55998 -17.218861 -21.389861 -34.838991 4.572269 -524.55998 0 516500 -524.56042 -524.56042 -4.594346 -9.1661411 -5.537131 0.92023411 -524.56042 0 516600 -524.56042 -524.56042 1.0827088 1.822799 0.69620229 0.72912524 -524.56042 0 516700 -524.56042 -524.56042 0.077839851 -0.35648239 0.98342031 -0.39341837 -524.56042 0 516800 -524.56042 -524.56042 -0.019161772 -0.024115681 -0.016472533 -0.016897102 -524.56042 0 516886 -524.56042 -524.56042 0.00033849105 0.00070177384 -0.00012316113 0.00043686043 -524.56042 0 Loop time of 0.43313 on 1 procs for 506 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.556526293 -524.560423318 -524.560423318 Force two-norm initial, final = 0.643633 6.69436e-07 Force max component initial, final = 0.570172 5.57674e-07 Final line search alpha, max atom move = 1 5.57674e-07 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3634 | 0.3634 | 0.3634 | 0.0 | 83.90 Neigh | 0.023382 | 0.023382 | 0.023382 | 0.0 | 5.40 Comm | 0.012558 | 0.012558 | 0.012558 | 0.0 | 2.90 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.01 Modify | 0.00038862 | 0.00038862 | 0.00038862 | 0.0 | 0.09 Other | | 0.03334 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 516886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516886 -524.43532 -524.43532 316.16817 12.589804 61.893319 874.0214 -524.43532 0 516900 -524.43967 -524.43967 -136.97237 -196.14362 -108.01486 -106.75862 -524.43967 0 517000 -524.44045 -524.44045 1.8316931 2.047199 1.6468414 1.8010389 -524.44045 0 517100 -524.44046 -524.44046 -1.0558942 -0.6763824 -2.7914077 0.30010752 -524.44046 0 517200 -524.44046 -524.44046 -0.23790472 0.41497013 -0.46680236 -0.66188193 -524.44046 0 517300 -524.44046 -524.44046 -0.15946667 0.16053388 -0.27660524 -0.36232865 -524.44046 0 517382 -524.44046 -524.44046 -0.0003093192 -0.00017479348 -0.0019023859 0.0011492218 -524.44046 0 Loop time of 0.427302 on 1 procs for 496 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 = -524.435317054 -524.440457008 -524.440457008 Force two-norm initial, final = 0.773953 3.66198e-06 Force max component initial, final = 0.694511 1.51211e-06 Final line search alpha, max atom move = 1 1.51211e-06 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35683 | 0.35683 | 0.35683 | 0.0 | 83.51 Neigh | 0.024701 | 0.024701 | 0.024701 | 0.0 | 5.78 Comm | 0.012504 | 0.012504 | 0.012504 | 0.0 | 2.93 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00033164 | 0.00033164 | 0.00033164 | 0.0 | 0.08 Other | | 0.03286 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 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 : 517382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517382 -524.31115 -524.31115 356.85952 -9.2620642 107.38778 972.45285 -524.31115 0 517400 -524.3164 -524.3164 -219.20284 -574.58109 318.97023 -401.99767 -524.3164 0 517500 -524.31731 -524.31731 0.87156804 -2.1068902 -0.82290301 5.5444974 -524.31731 0 517600 -524.31732 -524.31732 -0.59142313 -1.3082085 0.029165664 -0.49522653 -524.31732 0 517700 -524.31732 -524.31732 -0.17197216 -0.022058308 0.044021051 -0.53787922 -524.31732 0 517800 -524.31732 -524.31732 0.0014960344 0.0016032368 0.003099825 -0.00021495864 -524.31732 0 517900 -524.31732 -524.31732 3.0327274e-07 -2.5171462e-06 -4.9410654e-06 8.3680298e-06 -524.31732 0 517923 -524.31732 -524.31732 -1.0352177e-07 -8.998605e-08 -1.1385642e-07 -1.0672284e-07 -524.31732 0 Loop time of 0.47569 on 1 procs for 541 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.311152569 -524.317316947 -524.317316947 Force two-norm initial, final = 0.856565 1.97494e-10 Force max component initial, final = 0.772995 9.05365e-11 Final line search alpha, max atom move = 1 9.05365e-11 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38934 | 0.38934 | 0.38934 | 0.0 | 81.85 Neigh | 0.035726 | 0.035726 | 0.035726 | 0.0 | 7.51 Comm | 0.014241 | 0.014241 | 0.014241 | 0.0 | 2.99 Output | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.01 Modify | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.08 Other | | 0.03592 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 95 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 : 517923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517923 -524.19019 -524.19019 270.27981 -182.74065 48.37826 945.20181 -524.19019 0 518000 -524.19568 -524.19568 19.756304 41.285644 2.1923406 15.790929 -524.19568 0 518100 -524.19572 -524.19572 -1.4854869 -1.6113711 0.69635845 -3.5414479 -524.19572 0 518200 -524.19572 -524.19572 -0.3320251 0.95000409 -1.795202 -0.15087736 -524.19572 0 518300 -524.19572 -524.19572 -0.071917325 0.20932983 -0.063341074 -0.36174073 -524.19572 0 518400 -524.19572 -524.19572 -0.031684233 -0.068451962 -0.15209025 0.12548951 -524.19572 0 518500 -524.19572 -524.19572 -0.020892967 -0.2293933 0.18985125 -0.023136849 -524.19572 0 518600 -524.19572 -524.19572 0.022302405 0.024379402 0.088417993 -0.04589018 -524.19572 0 518700 -524.19572 -524.19572 -0.0095901051 -0.010695855 -0.0077163341 -0.010358126 -524.19572 0 518760 -524.19572 -524.19572 -0.00014592563 -0.00047606504 -5.5879839e-05 9.4168006e-05 -524.19572 0 Loop time of 0.719478 on 1 procs for 837 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.190185553 -524.195718256 -524.195718256 Force two-norm initial, final = 0.838902 1.76972e-06 Force max component initial, final = 0.751671 4.60809e-07 Final line search alpha, max atom move = 1 4.60809e-07 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61403 | 0.61403 | 0.61403 | 0.0 | 85.34 Neigh | 0.029361 | 0.029361 | 0.029361 | 0.0 | 4.08 Comm | 0.019936 | 0.019936 | 0.019936 | 0.0 | 2.77 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.01 Modify | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 0.08 Other | | 0.05548 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 75 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 518760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518760 -524.16938 -524.16938 20.100731 -2.0488765 -135.64326 197.99433 -524.16938 0 518800 -524.16953 -524.16953 -18.361096 -33.528808 13.791847 -35.346325 -524.16953 0 518900 -524.16955 -524.16955 -1.9976166 -9.0645799 4.7705977 -1.6988675 -524.16955 0 519000 -524.16955 -524.16955 2.6386397 3.0390746 0.73350161 4.1433429 -524.16955 0 519100 -524.16955 -524.16955 -0.70167419 -0.1338797 0.1514388 -2.1225817 -524.16955 0 519200 -524.16955 -524.16955 0.012708673 -0.00028113132 0.031441142 0.0069660087 -524.16955 0 519222 -524.16955 -524.16955 -0.00097674412 0.00098206621 -0.0025292539 -0.0013830447 -524.16955 0 Loop time of 0.40808 on 1 procs for 462 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.169379868 -524.16955002 -524.16955002 Force two-norm initial, final = 0.197571 6.97799e-06 Force max component initial, final = 0.157512 2.01233e-06 Final line search alpha, max atom move = 1 2.01233e-06 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34059 | 0.34059 | 0.34059 | 0.0 | 83.46 Neigh | 0.023397 | 0.023397 | 0.023397 | 0.0 | 5.73 Comm | 0.011936 | 0.011936 | 0.011936 | 0.0 | 2.92 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00035572 | 0.00035572 | 0.00035572 | 0.0 | 0.09 Other | | 0.03173 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 60 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 519222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519222 -524.04426 -524.04426 232.25977 -253.73266 57.081692 893.43029 -524.04426 0 519300 -524.04942 -524.04942 14.787524 16.183217 15.390004 12.78935 -524.04942 0 519400 -524.04949 -524.04949 0.16435314 3.2540899 -3.8976796 1.1366491 -524.04949 0 519500 -524.04949 -524.04949 -0.12120431 -0.0017580806 -0.17235419 -0.18950067 -524.04949 0 519590 -524.04949 -524.04949 -0.0022253932 0.018657376 0.0036933149 -0.029026871 -524.04949 0 Loop time of 0.335069 on 1 procs for 368 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 = -524.044255456 -524.049494455 -524.049494455 Force two-norm initial, final = 0.808491 3.83843e-05 Force max component initial, final = 0.710801 2.30918e-05 Final line search alpha, max atom move = 1 2.30918e-05 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2705 | 0.2705 | 0.2705 | 0.0 | 80.73 Neigh | 0.028925 | 0.028925 | 0.028925 | 0.0 | 8.63 Comm | 0.010266 | 0.010266 | 0.010266 | 0.0 | 3.06 Output | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.01 Modify | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.07 Other | | 0.0251 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 519590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519590 -523.93378 -523.93378 229.95252 -189.40272 42.466761 836.79351 -523.93378 0 519600 -523.93717 -523.93717 -53.02234 -4.4602754 -35.380448 -119.2263 -523.93717 0 519700 -523.93832 -523.93832 -6.5226444 -4.0574442 -10.035132 -5.475357 -523.93832 0 519800 -523.93834 -523.93834 1.1152574 -1.1543181 -2.2924525 6.7925428 -523.93834 0 519900 -523.93834 -523.93834 -0.84894013 -0.21116637 -1.0388307 -1.2968233 -523.93834 0 520000 -523.93834 -523.93834 -0.011599471 0.042591633 -0.0089230938 -0.068466954 -523.93834 0 520100 -523.93834 -523.93834 -0.0032609943 0.029878254 -0.050482201 0.010820965 -523.93834 0 520200 -523.93834 -523.93834 0.00011915903 -0.0020185725 0.0033482209 -0.00097217135 -523.93834 0 520300 -523.93834 -523.93834 1.2269911e-06 -0.00019287529 0.00019940764 -2.8513793e-06 -523.93834 0 520306 -523.93834 -523.93834 9.6082649e-05 7.7446836e-05 0.00011820683 9.2594276e-05 -523.93834 0 Loop time of 0.622689 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 = -523.933784219 -523.938343012 -523.938343012 Force two-norm initial, final = 0.745581 1.36923e-07 Force max component initial, final = 0.665995 9.41106e-08 Final line search alpha, max atom move = 1 9.41106e-08 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52485 | 0.52485 | 0.52485 | 0.0 | 84.29 Neigh | 0.030403 | 0.030403 | 0.030403 | 0.0 | 4.88 Comm | 0.018265 | 0.018265 | 0.018265 | 0.0 | 2.93 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.01 Modify | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.08 Other | | 0.04857 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 78 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 520306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520306 -523.83656 -523.83656 258.32329 -64.559428 63.951186 775.57812 -523.83656 0 520400 -523.84046 -523.84046 -6.8860498 -9.8481481 -12.770197 1.9601959 -523.84046 0 520500 -523.8405 -523.8405 0.16783381 -2.0575351 -1.4336311 3.9946677 -523.8405 0 520600 -523.8405 -523.8405 -0.021221345 -0.030852156 0.14661923 -0.17943111 -523.8405 0 520700 -523.8405 -523.8405 -0.0016970232 -0.009802918 0.0038907504 0.00082109807 -523.8405 0 520800 -523.8405 -523.8405 -4.7121764e-07 -8.8257468e-06 -8.5982811e-07 8.271922e-06 -523.8405 0 520807 -523.8405 -523.8405 7.1702056e-07 3.6796383e-07 1.0971038e-06 6.8599406e-07 -523.8405 0 Loop time of 0.443483 on 1 procs for 501 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.836562815 -523.840495936 -523.840495936 Force two-norm initial, final = 0.676878 5.84535e-09 Force max component initial, final = 0.617511 1.15565e-09 Final line search alpha, max atom move = 1 1.15565e-09 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36959 | 0.36959 | 0.36959 | 0.0 | 83.34 Neigh | 0.02673 | 0.02673 | 0.02673 | 0.0 | 6.03 Comm | 0.012909 | 0.012909 | 0.012909 | 0.0 | 2.91 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00034642 | 0.00034642 | 0.00034642 | 0.0 | 0.08 Other | | 0.03383 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 520807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520807 -523.75732 -523.75732 317.72307 128.11394 104.99349 720.06179 -523.75732 0 520900 -523.76073 -523.76073 -3.5276859 -3.9245913 -4.7669067 -1.8915597 -523.76073 0 521000 -523.76074 -523.76074 -1.3768329 -0.55756412 -0.085176781 -3.4877578 -523.76074 0 521100 -523.76074 -523.76074 -0.46737513 -0.50040951 -0.11727258 -0.78444329 -523.76074 0 521200 -523.76074 -523.76074 1.2841253 2.9597719 -0.57355158 1.4661557 -523.76074 0 521300 -523.76074 -523.76074 -0.0047253536 0.066321169 -0.039887334 -0.040609896 -523.76074 0 521370 -523.76074 -523.76074 0.00053560304 0.002361002 -0.00092154757 0.00016735467 -523.76074 0 Loop time of 0.483532 on 1 procs for 563 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.75731532 -523.760737219 -523.760737219 Force two-norm initial, final = 0.634583 2.59627e-06 Force max component initial, final = 0.573544 1.8814e-06 Final line search alpha, max atom move = 1 1.8814e-06 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4128 | 0.4128 | 0.4128 | 0.0 | 85.37 Neigh | 0.018921 | 0.018921 | 0.018921 | 0.0 | 3.91 Comm | 0.013533 | 0.013533 | 0.013533 | 0.0 | 2.80 Output | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.01 Modify | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.08 Other | | 0.03782 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 521370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521370 -523.70066 -523.70066 374.84814 330.5117 138.14566 655.88706 -523.70066 0 521400 -523.70301 -523.70301 -27.952411 49.343342 -203.50409 70.303514 -523.70301 0 521500 -523.70353 -523.70353 1.9132139 3.2906494 1.1651047 1.2838875 -523.70353 0 521600 -523.70353 -523.70353 -0.8020514 -2.6349085 2.117984 -1.8892298 -523.70353 0 521700 -523.70353 -523.70353 -0.52054644 0.37986683 -1.2316984 -0.70980771 -523.70353 0 521800 -523.70353 -523.70353 0.005542706 -0.012271569 -0.067645566 0.096545254 -523.70353 0 521884 -523.70353 -523.70353 0.0077057562 0.025950609 -0.007157406 0.0043240656 -523.70353 0 Loop time of 0.463537 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 = -523.700659554 -523.703534267 -523.703534267 Force two-norm initial, final = 0.629078 2.23073e-05 Force max component initial, final = 0.52267 2.06881e-05 Final line search alpha, max atom move = 1 2.06881e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37831 | 0.37831 | 0.37831 | 0.0 | 81.61 Neigh | 0.036498 | 0.036498 | 0.036498 | 0.0 | 7.87 Comm | 0.013773 | 0.013773 | 0.013773 | 0.0 | 2.97 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.09 Other | | 0.03447 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 93 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 : 521884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521884 -523.66774 -523.66774 309.35817 279.14316 144.50034 504.43101 -523.66774 0 521900 -523.66892 -523.66892 24.538354 -277.00234 266.28468 84.332717 -523.66892 0 522000 -523.66942 -523.66942 -1.5833588 -2.3084661 -2.4601604 0.018550132 -523.66942 0 522100 -523.66943 -523.66943 0.029345631 0.23119408 -0.095379266 -0.047777925 -523.66943 0 522200 -523.66943 -523.66943 0.039562202 0.066034661 0.046972349 0.0056795943 -523.66943 0 522256 -523.66943 -523.66943 0.00076253828 0.0010758704 0.0012071237 4.6207091e-06 -523.66943 0 Loop time of 0.331285 on 1 procs for 372 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.667738577 -523.669430176 -523.669430176 Force two-norm initial, final = 0.495632 3.09739e-06 Force max component initial, final = 0.402182 9.62831e-07 Final line search alpha, max atom move = 1 9.62831e-07 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27242 | 0.27242 | 0.27242 | 0.0 | 82.23 Neigh | 0.024144 | 0.024144 | 0.024144 | 0.0 | 7.29 Comm | 0.0097558 | 0.0097558 | 0.0097558 | 0.0 | 2.94 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.09 Other | | 0.02463 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 522256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522256 -523.65171 -523.65171 139.14833 36.23082 98.81466 282.39952 -523.65171 0 522300 -523.65214 -523.65214 60.488867 58.924398 108.04908 14.493126 -523.65214 0 522400 -523.65222 -523.65222 -0.48076855 -0.64440548 -0.37924265 -0.41865752 -523.65222 0 522500 -523.65222 -523.65222 0.033653975 -0.6454287 0.55938717 0.18700346 -523.65222 0 522600 -523.65222 -523.65222 0.12589298 -0.079351003 0.43389063 0.023139317 -523.65222 0 522676 -523.65222 -523.65222 0.002760758 -0.027406923 0.024011886 0.011677311 -523.65222 0 Loop time of 0.365822 on 1 procs for 420 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 = -523.651712952 -523.652220214 -523.652220214 Force two-norm initial, final = 0.251404 3.07527e-05 Force max component initial, final = 0.225251 2.18658e-05 Final line search alpha, max atom move = 1 2.18658e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3083 | 0.3083 | 0.3083 | 0.0 | 84.28 Neigh | 0.018741 | 0.018741 | 0.018741 | 0.0 | 5.12 Comm | 0.010437 | 0.010437 | 0.010437 | 0.0 | 2.85 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.09 Other | | 0.02798 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 522676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522676 -523.64822 -523.64822 48.624107 31.198294 7.0652966 107.60873 -523.64822 0 522700 -523.64826 -523.64826 1.5047448 -10.743252 19.202222 -3.9447348 -523.64826 0 522800 -523.64827 -523.64827 1.3923354 0.7361094 7.470795 -4.0298984 -523.64827 0 522900 -523.64828 -523.64828 0.22019802 0.33381653 0.14132031 0.18545723 -523.64828 0 523000 -523.64828 -523.64828 0.00028015852 0.0011080388 -0.006690191 0.0064226278 -523.64828 0 523100 -523.64828 -523.64828 0.00017731142 0.0012401271 -0.00081058548 0.00010239268 -523.64828 0 523117 -523.64828 -523.64828 -3.2053378e-06 -4.7257916e-05 4.4006285e-05 -6.3643833e-06 -523.64828 0 Loop time of 0.378069 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 = -523.648220224 -523.648275462 -523.648275462 Force two-norm initial, final = 0.0918059 5.32656e-08 Force max component initial, final = 0.0858515 3.77056e-08 Final line search alpha, max atom move = 1 3.77056e-08 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32572 | 0.32572 | 0.32572 | 0.0 | 86.15 Neigh | 0.012484 | 0.012484 | 0.012484 | 0.0 | 3.30 Comm | 0.0103 | 0.0103 | 0.0103 | 0.0 | 2.72 Output | 6.0558e-05 | 6.0558e-05 | 6.0558e-05 | 0.0 | 0.02 Modify | 0.00032258 | 0.00032258 | 0.00032258 | 0.0 | 0.09 Other | | 0.02918 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 523117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523117 -523.65685 -523.65685 -51.911196 33.401484 -90.716821 -98.418252 -523.65685 0 523200 -523.65694 -523.65694 -1.4545763 -2.4972779 1.7131339 -3.5795849 -523.65694 0 523300 -523.65694 -523.65694 -0.56104525 -0.87871663 -0.37386836 -0.43055076 -523.65694 0 523400 -523.65694 -523.65694 -0.3397015 -0.29448302 -0.29124959 -0.43337189 -523.65694 0 523500 -523.65694 -523.65694 0.070839327 -0.028780897 0.0083969106 0.23290197 -523.65694 0 523560 -523.65694 -523.65694 0.00071148183 -0.0019190878 0.0020866358 0.0019668975 -523.65694 0 Loop time of 0.374234 on 1 procs for 443 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 = -523.65685167 -523.656943678 -523.656943678 Force two-norm initial, final = 0.11507 3.94881e-06 Force max component initial, final = 0.0785253 1.66478e-06 Final line search alpha, max atom move = 1 1.66478e-06 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32689 | 0.32689 | 0.32689 | 0.0 | 87.35 Neigh | 0.0078044 | 0.0078044 | 0.0078044 | 0.0 | 2.09 Comm | 0.010033 | 0.010033 | 0.010033 | 0.0 | 2.68 Output | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.01 Modify | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.08 Other | | 0.02915 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 523560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523560 -523.67852 -523.67852 -175.46396 -18.187944 -165.13293 -343.07101 -523.67852 0 523600 -523.6792 -523.6792 -65.550164 -72.978555 -74.266208 -49.405728 -523.6792 0 523700 -523.6793 -523.6793 1.6419938 2.4692876 1.2092344 1.2474595 -523.6793 0 523800 -523.67931 -523.67931 -0.81364733 0.74506492 -2.5664309 -0.61957598 -523.67931 0 523900 -523.67931 -523.67931 -1.692397 -2.7273948 -2.4857099 0.13591392 -523.67931 0 524000 -523.67931 -523.67931 0.030832425 0.081670886 0.087980039 -0.07715365 -523.67931 0 524059 -523.67931 -523.67931 0.00050384151 -0.056668858 0.0011757615 0.057004621 -523.67931 0 Loop time of 0.446626 on 1 procs for 499 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 = -523.678518783 -523.679307873 -523.679307873 Force two-norm initial, final = 0.317321 7.19758e-05 Force max component initial, final = 0.273702 4.5477e-05 Final line search alpha, max atom move = 1 4.5477e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37228 | 0.37228 | 0.37228 | 0.0 | 83.35 Neigh | 0.026572 | 0.026572 | 0.026572 | 0.0 | 5.95 Comm | 0.013092 | 0.013092 | 0.013092 | 0.0 | 2.93 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.02 Modify | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.08 Other | | 0.03425 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 524059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524059 -523.71848 -523.71848 -383.73243 -293.82629 -199.1452 -658.22581 -523.71848 0 524100 -523.72064 -523.72064 29.589789 169.69045 -48.754055 -32.16703 -523.72064 0 524200 -523.721 -523.721 -11.091863 -8.9518483 -29.619829 5.2960894 -523.721 0 524300 -523.72101 -523.72101 0.15419049 -1.7058101 4.2732697 -2.1048881 -523.72101 0 524400 -523.72101 -523.72101 1.0145011 0.26668474 1.0258718 1.7509467 -523.72101 0 524500 -523.72101 -523.72101 -0.0073110902 -0.055370347 -0.016357904 0.04979498 -523.72101 0 524600 -523.72101 -523.72101 -0.0010806785 -0.0051060863 -0.0016723588 0.0035364095 -523.72101 0 524654 -523.72101 -523.72101 -0.0001379294 0.0011753825 -0.00096015856 -0.00062901209 -523.72101 0 Loop time of 0.530331 on 1 procs for 595 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.718475005 -523.72100876 -523.72100876 Force two-norm initial, final = 0.618917 1.35133e-06 Force max component initial, final = 0.524985 9.37044e-07 Final line search alpha, max atom move = 1 9.37044e-07 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44057 | 0.44057 | 0.44057 | 0.0 | 83.08 Neigh | 0.032375 | 0.032375 | 0.032375 | 0.0 | 6.10 Comm | 0.015724 | 0.015724 | 0.015724 | 0.0 | 2.96 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.08 Other | | 0.04116 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 524654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524654 -523.78331 -523.78331 -437.85082 -276.64611 -187.92817 -848.97819 -523.78331 0 524700 -523.78681 -523.78681 26.195779 15.239509 29.452691 33.895137 -523.78681 0 524800 -523.78706 -523.78706 8.2230006 28.929886 9.2328868 -13.493771 -523.78706 0 524900 -523.78707 -523.78707 -1.4498924 -1.7364708 -1.9959322 -0.61727425 -523.78707 0 525000 -523.78707 -523.78707 0.1594049 0.1738786 0.21719768 0.087138425 -523.78707 0 525055 -523.78707 -523.78707 0.0024331436 0.012594064 -0.011687067 0.0063924341 -523.78707 0 Loop time of 0.379209 on 1 procs for 401 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.783307273 -523.787073831 -523.787073831 Force two-norm initial, final = 0.758936 2.57774e-05 Force max component initial, final = 0.676775 1.00346e-05 Final line search alpha, max atom move = 1 1.00346e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2982 | 0.2982 | 0.2982 | 0.0 | 78.64 Neigh | 0.040342 | 0.040342 | 0.040342 | 0.0 | 10.64 Comm | 0.012102 | 0.012102 | 0.012102 | 0.0 | 3.19 Output | 4.9591e-05 | 4.9591e-05 | 4.9591e-05 | 0.0 | 0.01 Modify | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.07 Other | | 0.02823 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 102 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 525055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525055 -523.87079 -523.87079 -398.67315 -79.03556 -152.34684 -964.63704 -523.87079 0 525100 -523.87488 -523.87488 -12.736136 -17.677807 -14.520774 -6.0098257 -523.87488 0 525200 -523.8752 -523.8752 -0.13273541 -3.2922691 -0.64402077 3.5380836 -523.8752 0 525300 -523.8752 -523.8752 -1.1308886 -0.73071723 -1.9553173 -0.70663142 -523.8752 0 525400 -523.8752 -523.8752 0.2988481 0.45912751 0.26032447 0.17709233 -523.8752 0 525500 -523.8752 -523.8752 -0.0047942933 -0.0020305274 -0.0076062998 -0.0047460527 -523.8752 0 525553 -523.8752 -523.8752 8.8439245e-05 0.00019770168 -3.6107808e-05 0.00010372387 -523.8752 0 Loop time of 0.444089 on 1 procs for 498 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.870793171 -523.87520403 -523.87520403 Force two-norm initial, final = 0.81977 1.91881e-07 Force max component initial, final = 0.768553 1.57433e-07 Final line search alpha, max atom move = 1 1.57433e-07 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36906 | 0.36906 | 0.36906 | 0.0 | 83.10 Neigh | 0.027509 | 0.027509 | 0.027509 | 0.0 | 6.19 Comm | 0.01316 | 0.01316 | 0.01316 | 0.0 | 2.96 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.08 Other | | 0.03395 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 525553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525553 -523.97557 -523.97557 -371.66983 80.753568 -110.92604 -1084.837 -523.97557 0 525600 -523.98037 -523.98037 5.9115418 15.518092 11.415888 -9.1993547 -523.98037 0 525700 -523.98068 -523.98068 -0.99521494 -0.45341509 -1.1894807 -1.3427491 -523.98068 0 525800 -523.98069 -523.98069 -0.9818837 -0.85028115 -0.92396379 -1.1714062 -523.98069 0 525900 -523.98069 -523.98069 0.0011875746 -0.0073733309 -0.002556255 0.01349231 -523.98069 0 526000 -523.98069 -523.98069 0.00027785895 0.00089804696 -0.00041301673 0.00034854662 -523.98069 0 526005 -523.98069 -523.98069 0.00054371781 0.00057438653 0.00054048576 0.00051628113 -523.98069 0 Loop time of 0.42597 on 1 procs for 452 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 = -523.975566972 -523.980688202 -523.980688202 Force two-norm initial, final = 0.915243 7.56891e-07 Force max component initial, final = 0.863896 4.5716e-07 Final line search alpha, max atom move = 1 4.5716e-07 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33645 | 0.33645 | 0.33645 | 0.0 | 78.98 Neigh | 0.044565 | 0.044565 | 0.044565 | 0.0 | 10.46 Comm | 0.013437 | 0.013437 | 0.013437 | 0.0 | 3.15 Output | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.01 Modify | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.07 Other | | 0.03115 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 114 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 526005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526005 -524.09283 -524.09283 -381.28401 167.49374 -95.041412 -1216.3044 -524.09283 0 526100 -524.09876 -524.09876 -19.96339 -22.163283 -38.98028 1.2533927 -524.09876 0 526200 -524.09883 -524.09883 4.9829136 9.2405023 7.5135589 -1.8053204 -524.09883 0 526300 -524.09884 -524.09884 -2.2449275 -0.8412632 -3.3591163 -2.5344031 -524.09884 0 526400 -524.09884 -524.09884 0.021624261 -0.063164101 0.034579504 0.09345738 -524.09884 0 526500 -524.09884 -524.09884 0.0024101698 -0.0050324305 0.0028348679 0.0094280721 -524.09884 0 526546 -524.09884 -524.09884 0.0007064879 0.0024996869 -0.00060445295 0.00022422972 -524.09884 0 Loop time of 0.501034 on 1 procs for 541 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.092826723 -524.098839152 -524.098839152 Force two-norm initial, final = 1.02912 2.09475e-06 Force max component initial, final = 0.96816 1.98857e-06 Final line search alpha, max atom move = 1 1.98857e-06 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40206 | 0.40206 | 0.40206 | 0.0 | 80.25 Neigh | 0.046189 | 0.046189 | 0.046189 | 0.0 | 9.22 Comm | 0.015341 | 0.015341 | 0.015341 | 0.0 | 3.06 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.01 Modify | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.08 Other | | 0.03698 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 118 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 526546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526546 -524.21827 -524.21827 -419.12401 194.23392 -110.69689 -1340.909 -524.21827 0 526600 -524.22501 -524.22501 3.5406172 -25.672713 59.704399 -23.409835 -524.22501 0 526700 -524.22527 -524.22527 -13.918304 -8.6735812 -23.810448 -9.2708841 -524.22527 0 526800 -524.22527 -524.22527 1.5731675 1.7929167 0.99252078 1.9340652 -524.22527 0 526900 -524.22527 -524.22527 -0.068012549 -0.020464196 -0.21846891 0.034895456 -524.22527 0 527000 -524.22527 -524.22527 0.010157533 -0.017484695 -0.014880848 0.062838141 -524.22527 0 527054 -524.22527 -524.22527 -0.028542998 -0.040093745 -0.041543933 -0.0039913175 -524.22527 0 Loop time of 0.453681 on 1 procs for 508 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.218268829 -524.225272651 -524.225272651 Force two-norm initial, final = 1.13443 7.36466e-05 Force max component initial, final = 1.06689 3.30428e-05 Final line search alpha, max atom move = 1 3.30428e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37718 | 0.37718 | 0.37718 | 0.0 | 83.14 Neigh | 0.028134 | 0.028134 | 0.028134 | 0.0 | 6.20 Comm | 0.013336 | 0.013336 | 0.013336 | 0.0 | 2.94 Output | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.01 Modify | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.07 Other | | 0.03464 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 73 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 : 527054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527054 -524.34884 -524.34884 -574.12213 59.387385 -134.63442 -1647.1193 -524.34884 0 527100 -524.3582 -524.3582 -2.9992796 43.348453 11.974095 -64.320386 -524.3582 0 527200 -524.35879 -524.35879 -13.430162 -4.6289142 -21.453929 -14.207643 -524.35879 0 527300 -524.35879 -524.35879 -0.7242981 -1.3082853 -0.32942722 -0.5351818 -524.35879 0 527400 -524.35879 -524.35879 -0.57436904 -0.94157928 -0.86139456 0.079866717 -524.35879 0 527500 -524.35879 -524.35879 -0.01697969 -0.10701679 0.17662398 -0.12054625 -524.35879 0 527521 -524.35879 -524.35879 -0.07999493 -0.11746716 -0.070663976 -0.051853656 -524.35879 0 Loop time of 0.421218 on 1 procs for 467 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.34883945 -524.358793435 -524.358793435 Force two-norm initial, final = 1.36906 0.000128083 Force max component initial, final = 1.30995 9.33471e-05 Final line search alpha, max atom move = 1 9.33471e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3475 | 0.3475 | 0.3475 | 0.0 | 82.50 Neigh | 0.02878 | 0.02878 | 0.02878 | 0.0 | 6.83 Comm | 0.012533 | 0.012533 | 0.012533 | 0.0 | 2.98 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.02 Modify | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.08 Other | | 0.03202 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 74 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 527521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527521 -524.49152 -524.49152 -775.10764 -184.90521 -160.96722 -1979.4505 -524.49152 0 527600 -524.50375 -524.50375 25.232938 48.609178 21.337764 5.7518714 -524.50375 0 527700 -524.50403 -524.50403 5.2875827 14.077866 4.8625405 -3.0776586 -524.50403 0 527800 -524.50404 -524.50404 -3.1209836 3.7941953 -4.9719343 -8.1852117 -524.50404 0 527900 -524.50404 -524.50404 -0.0088573345 0.056002353 -0.087673697 0.0050993407 -524.50404 0 527957 -524.50404 -524.50404 -2.0687976e-06 -0.0014816118 0.0046848548 -0.0032094494 -524.50404 0 Loop time of 0.402982 on 1 procs for 436 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 = -524.491520466 -524.504043663 -524.504043663 Force two-norm initial, final = 1.64043 5.8924e-06 Force max component initial, final = 1.57325 3.72098e-06 Final line search alpha, max atom move = 1 3.72098e-06 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32413 | 0.32413 | 0.32413 | 0.0 | 80.43 Neigh | 0.036192 | 0.036192 | 0.036192 | 0.0 | 8.98 Comm | 0.012393 | 0.012393 | 0.012393 | 0.0 | 3.08 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.01 Modify | 0.00034451 | 0.00034451 | 0.00034451 | 0.0 | 0.09 Other | | 0.02987 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 94 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 527957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527957 -524.64346 -524.64346 -713.12411 -200.56062 -74.491337 -1864.3204 -524.64346 0 528000 -524.65315 -524.65315 -78.854149 -194.02116 -127.15158 84.610294 -524.65315 0 528100 -524.65404 -524.65404 1.3025876 -0.044004447 2.2526124 1.6991549 -524.65404 0 528200 -524.65406 -524.65406 0.61917188 1.7456294 -0.2702162 0.38210243 -524.65406 0 528300 -524.65406 -524.65406 0.15920616 0.13886197 0.33957189 -0.00081537599 -524.65406 0 528400 -524.65406 -524.65406 0.019884319 -0.012772724 0.12697046 -0.054544778 -524.65406 0 528487 -524.65406 -524.65406 -0.0010673554 -0.0010329849 -0.0013117804 -0.00085730103 -524.65406 0 Loop time of 0.490501 on 1 procs for 530 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 = -524.643455642 -524.654056211 -524.654056211 Force two-norm initial, final = 1.54532 1.8764e-06 Force max component initial, final = 1.4807 1.04124e-06 Final line search alpha, max atom move = 1 1.04124e-06 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39555 | 0.39555 | 0.39555 | 0.0 | 80.64 Neigh | 0.042295 | 0.042295 | 0.042295 | 0.0 | 8.62 Comm | 0.015156 | 0.015156 | 0.015156 | 0.0 | 3.09 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.01 Modify | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.09 Other | | 0.03702 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 108 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 528487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528487 -524.78764 -524.78764 -654.98519 -319.28239 -32.646019 -1613.0272 -524.78764 0 528500 -524.79361 -524.79361 323.76388 220.98027 676.32616 73.985229 -524.79361 0 528600 -524.7954 -524.7954 24.056959 82.80293 9.0914627 -19.723518 -524.7954 0 528700 -524.79546 -524.79546 -1.1460888 -0.78134079 -0.77678927 -1.8801364 -524.79546 0 528800 -524.79546 -524.79546 1.0542478 -1.1281436 0.94135381 3.3495332 -524.79546 0 528900 -524.79546 -524.79546 0.012691111 0.038376732 0.034811864 -0.035115262 -524.79546 0 528965 -524.79546 -524.79546 -0.10812578 -0.13229804 -0.11944538 -0.072633907 -524.79546 0 Loop time of 0.441616 on 1 procs for 478 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 = -524.787639254 -524.795459005 -524.795459005 Force two-norm initial, final = 1.35748 0.000156105 Force max component initial, final = 1.28035 0.000104958 Final line search alpha, max atom move = 1 0.000104958 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35508 | 0.35508 | 0.35508 | 0.0 | 80.41 Neigh | 0.039116 | 0.039116 | 0.039116 | 0.0 | 8.86 Comm | 0.013788 | 0.013788 | 0.013788 | 0.0 | 3.12 Output | 6.3419e-05 | 6.3419e-05 | 6.3419e-05 | 0.0 | 0.01 Modify | 0.00038242 | 0.00038242 | 0.00038242 | 0.0 | 0.09 Other | | 0.03319 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 100 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 : 528965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528965 -524.91114 -524.91114 -531.73805 -392.88665 67.362328 -1269.6898 -524.91114 0 529000 -524.91557 -524.91557 32.526342 13.27187 26.762239 57.544915 -524.91557 0 529100 -524.91594 -524.91594 -0.72622863 0.07475506 -0.55769444 -1.6957465 -524.91594 0 529200 -524.91595 -524.91595 0.99030197 1.2513338 0.23534081 1.4842313 -524.91595 0 529300 -524.91595 -524.91595 0.65749824 0.55315453 0.94403295 0.47530722 -524.91595 0 529400 -524.91595 -524.91595 0.12853991 -0.17066923 0.28787683 0.26841215 -524.91595 0 529500 -524.91595 -524.91595 0.17669874 0.26381082 0.21749778 0.048787618 -524.91595 0 529600 -524.91595 -524.91595 0.18229114 -0.13869704 0.10236462 0.58320583 -524.91595 0 529700 -524.91595 -524.91595 0.00076633969 0.0055437433 -0.006970475 0.0037257507 -524.91595 0 529800 -524.91595 -524.91595 -0.00021842973 -0.00014223389 -0.00021795668 -0.00029509862 -524.91595 0 529900 -524.91595 -524.91595 -4.4582876e-06 -5.6204814e-06 -3.6794465e-06 -4.0749349e-06 -524.91595 0 530000 -524.91595 -524.91595 -3.4513784e-08 2.9669169e-09 -5.9286229e-08 -4.722204e-08 -524.91595 0 530003 -524.91595 -524.91595 -1.8942095e-08 -1.6180928e-08 -1.9919093e-08 -2.0726266e-08 -524.91595 0 Loop time of 0.902438 on 1 procs for 1038 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.911140961 -524.915947942 -524.915947942 Force two-norm initial, final = 1.09904 2.72339e-11 Force max component initial, final = 1.00734 1.64446e-11 Final line search alpha, max atom move = 1 1.64446e-11 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77068 | 0.77068 | 0.77068 | 0.0 | 85.40 Neigh | 0.034464 | 0.034464 | 0.034464 | 0.0 | 3.82 Comm | 0.025523 | 0.025523 | 0.025523 | 0.0 | 2.83 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.09 Other | | 0.07086 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 89 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 : 530003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530003 -525.00195 -525.00195 -362.40935 -428.96088 211.89111 -870.15828 -525.00195 0 530100 -525.00421 -525.00421 1.9159071 2.3734853 1.498365 1.8758711 -525.00421 0 530200 -525.00421 -525.00421 -0.24148778 -0.35282199 -0.59104999 0.21940864 -525.00421 0 530300 -525.00421 -525.00421 -0.69835328 -0.14014297 -1.030827 -0.92408984 -525.00421 0 530400 -525.00421 -525.00421 0.059548686 0.019580011 0.13199363 0.02707242 -525.00421 0 530500 -525.00421 -525.00421 -1.7409165e-08 -0.00013547412 -0.00015789715 0.00029331905 -525.00421 0 530600 -525.00421 -525.00421 8.4586283e-07 7.6455391e-05 -4.1387038e-05 -3.2530764e-05 -525.00421 0 530621 -525.00421 -525.00421 -1.645416e-06 6.0147319e-06 -4.2492497e-06 -6.7017301e-06 -525.00421 0 Loop time of 0.552512 on 1 procs for 618 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.001947889 -525.004211762 -525.004211762 Force two-norm initial, final = 0.816294 9.60162e-09 Force max component initial, final = 0.690123 5.3154e-09 Final line search alpha, max atom move = 1 5.3154e-09 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46776 | 0.46776 | 0.46776 | 0.0 | 84.66 Neigh | 0.024739 | 0.024739 | 0.024739 | 0.0 | 4.48 Comm | 0.015828 | 0.015828 | 0.015828 | 0.0 | 2.86 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.08 Other | | 0.04365 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19591 ave 19591 max 19591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19591 Ave neighs/atom = 168.888 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 530621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530621 -525.05291 -525.05291 -204.80562 -480.00992 337.45717 -471.8641 -525.05291 0 530700 -525.05361 -525.05361 1.6156224 -0.9671817 -6.1949615 12.00901 -525.05361 0 530800 -525.05362 -525.05362 -0.87915334 -0.90033305 -0.68949559 -1.0476314 -525.05362 0 530900 -525.05362 -525.05362 -0.66694049 -0.55229431 -0.4282182 -1.020309 -525.05362 0 531000 -525.05362 -525.05362 -0.021119359 -0.059435708 0.03838038 -0.042302749 -525.05362 0 531080 -525.05362 -525.05362 -0.033537699 -0.051363133 -0.027570004 -0.021679959 -525.05362 0 Loop time of 0.393804 on 1 procs for 459 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 = -525.052911009 -525.053617946 -525.053617946 Force two-norm initial, final = 0.608531 5.10017e-05 Force max component initial, final = 0.380612 4.07294e-05 Final line search alpha, max atom move = 1 4.07294e-05 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34046 | 0.34046 | 0.34046 | 0.0 | 86.45 Neigh | 0.010825 | 0.010825 | 0.010825 | 0.0 | 2.75 Comm | 0.010942 | 0.010942 | 0.010942 | 0.0 | 2.78 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.01 Modify | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.09 Other | | 0.03119 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 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 : 531080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531080 -525.06342 -525.06342 -68.281548 -525.50666 425.4338 -104.77178 -525.06342 0 531100 -525.06353 -525.06353 3.3242819 6.368563 5.1052594 -1.5009768 -525.06353 0 531200 -525.06354 -525.06354 0.076901427 0.060490862 0.089541732 0.080671688 -525.06354 0 531287 -525.06354 -525.06354 -0.011994169 -0.01069832 -0.016394886 -0.0088893003 -525.06354 0 Loop time of 0.174407 on 1 procs for 207 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 = -525.063420599 -525.063536197 -525.063536197 Force two-norm initial, final = 0.543043 2.14508e-05 Force max component initial, final = 0.416638 1.2995e-05 Final line search alpha, max atom move = 1 1.2995e-05 Iterations, force evaluations = 207 414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15197 | 0.15197 | 0.15197 | 0.0 | 87.14 Neigh | 0.0038624 | 0.0038624 | 0.0038624 | 0.0 | 2.21 Comm | 0.0048029 | 0.0048029 | 0.0048029 | 0.0 | 2.75 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.01 Modify | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.08 Other | | 0.01361 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 531287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531287 -525.03847 -525.03847 53.468108 -526.87213 475.23617 212.04029 -525.03847 0 531300 -525.03867 -525.03867 30.298884 63.985097 1.3185813 25.592973 -525.03867 0 531400 -525.0387 -525.0387 -0.44150819 0.70944416 -1.1866007 -0.84736806 -525.0387 0 531500 -525.0387 -525.0387 -0.017402205 0.014748754 -0.028525004 -0.038430365 -525.0387 0 531560 -525.0387 -525.0387 -5.808248e-05 -0.00018614463 -0.00014021462 0.00015211181 -525.0387 0 Loop time of 0.240772 on 1 procs for 273 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 = -525.038469853 -525.038699539 -525.038699539 Force two-norm initial, final = 0.589681 6.68299e-07 Force max component initial, final = 0.417705 1.47618e-07 Final line search alpha, max atom move = 1 1.47618e-07 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20085 | 0.20085 | 0.20085 | 0.0 | 83.42 Neigh | 0.014654 | 0.014654 | 0.014654 | 0.0 | 6.09 Comm | 0.0069585 | 0.0069585 | 0.0069585 | 0.0 | 2.89 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.01 Modify | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.09 Other | | 0.01806 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 531560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531560 -524.98712 -524.98712 171.16981 -447.55571 492.34511 468.72003 -524.98712 0 531600 -524.98781 -524.98781 41.76818 48.68787 -12.04583 88.662498 -524.98781 0 531700 -524.98784 -524.98784 0.1393104 -2.0725026 1.7968599 0.69357385 -524.98784 0 531800 -524.98784 -524.98784 -0.45664469 -1.1351619 -1.4961965 1.2614243 -524.98784 0 531900 -524.98784 -524.98784 0.85038752 0.38996479 0.42596787 1.7352299 -524.98784 0 532000 -524.98784 -524.98784 -0.0142973 0.020046688 0.0027316344 -0.065670223 -524.98784 0 532100 -524.98784 -524.98784 0.0063115514 0.0059172233 0.0067779883 0.0062394425 -524.98784 0 532105 -524.98784 -524.98784 -0.0047775026 -0.00556575 -0.0065429216 -0.002223836 -524.98784 0 Loop time of 0.470291 on 1 procs for 545 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.987123756 -524.987841046 -524.987841046 Force two-norm initial, final = 0.656138 7.1415e-06 Force max component initial, final = 0.390344 5.18694e-06 Final line search alpha, max atom move = 1 5.18694e-06 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40032 | 0.40032 | 0.40032 | 0.0 | 85.12 Neigh | 0.020309 | 0.020309 | 0.020309 | 0.0 | 4.32 Comm | 0.013183 | 0.013183 | 0.013183 | 0.0 | 2.80 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.08 Other | | 0.03601 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19566 ave 19566 max 19566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19566 Ave neighs/atom = 168.672 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 532105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532105 -524.92099 -524.92099 297.17869 -258.36208 484.57689 665.32126 -524.92099 0 532200 -524.92229 -524.92229 -13.192458 -2.0654263 -47.077971 9.5660219 -524.92229 0 532300 -524.9223 -524.9223 2.7385113 4.2075495 2.8887915 1.1191929 -524.9223 0 532400 -524.9223 -524.9223 -0.2960901 -0.35840962 0.57769916 -1.1075598 -524.9223 0 532500 -524.9223 -524.9223 0.12062734 0.08015619 0.18281828 0.098907549 -524.9223 0 532600 -524.9223 -524.9223 -0.00014125638 -0.00011537 -0.00023611613 -7.2282997e-05 -524.9223 0 532656 -524.9223 -524.9223 -2.1977813e-07 3.9612049e-08 -1.7130982e-06 1.0141517e-06 -524.9223 0 Loop time of 0.479797 on 1 procs for 551 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.920986386 -524.922296046 -524.922296046 Force two-norm initial, final = 0.70368 4.72563e-09 Force max component initial, final = 0.527537 1.35838e-09 Final line search alpha, max atom move = 1 1.35838e-09 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40525 | 0.40525 | 0.40525 | 0.0 | 84.46 Neigh | 0.023369 | 0.023369 | 0.023369 | 0.0 | 4.87 Comm | 0.013683 | 0.013683 | 0.013683 | 0.0 | 2.85 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.09 Other | | 0.03702 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 532656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532656 -524.85288 -524.85288 432.85957 37.148162 457.27474 804.15579 -524.85288 0 532700 -524.85463 -524.85463 16.69977 14.757902 26.509854 8.831554 -524.85463 0 532800 -524.85472 -524.85472 0.41503704 2.5479161 -6.325117 5.022312 -524.85472 0 532900 -524.85473 -524.85473 -1.7706947 -0.84092821 -2.038685 -2.4324708 -524.85473 0 533000 -524.85473 -524.85473 0.70988482 0.90114231 1.2597878 -0.031275707 -524.85473 0 533100 -524.85473 -524.85473 -0.0038098662 0.017030239 0.063658825 -0.092118663 -524.85473 0 533200 -524.85473 -524.85473 -0.016570392 -0.008739579 -0.01789607 -0.023075527 -524.85473 0 533231 -524.85473 -524.85473 0.00086161098 -0.004848855 0.0055518298 0.0018818582 -524.85473 0 Loop time of 0.493211 on 1 procs for 575 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.852884255 -524.854725341 -524.854725341 Force two-norm initial, final = 0.759302 1.66585e-05 Force max component initial, final = 0.637735 4.40376e-06 Final line search alpha, max atom move = 1 4.40376e-06 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42322 | 0.42322 | 0.42322 | 0.0 | 85.81 Neigh | 0.017227 | 0.017227 | 0.017227 | 0.0 | 3.49 Comm | 0.013655 | 0.013655 | 0.013655 | 0.0 | 2.77 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.08 Other | | 0.03861 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 533231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533231 -524.79469 -524.79469 518.36104 294.53452 400.54497 860.00364 -524.79469 0 533300 -524.79672 -524.79672 -42.219598 -0.86683609 -68.059114 -57.732845 -524.79672 0 533400 -524.79674 -524.79674 0.92999187 6.2536766 -0.13667341 -3.3270276 -524.79674 0 533500 -524.79674 -524.79674 0.11941008 0.32068798 0.26064736 -0.2231051 -524.79674 0 533568 -524.79674 -524.79674 0.035132981 0.022655271 0.11299847 -0.030254801 -524.79674 0 Loop time of 0.303456 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 = -524.794692217 -524.796738425 -524.796738425 Force two-norm initial, final = 0.812187 0.000103173 Force max component initial, final = 0.68221 8.9667e-05 Final line search alpha, max atom move = 1 8.9667e-05 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24794 | 0.24794 | 0.24794 | 0.0 | 81.71 Neigh | 0.023458 | 0.023458 | 0.023458 | 0.0 | 7.73 Comm | 0.0090122 | 0.0090122 | 0.0090122 | 0.0 | 2.97 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.01 Modify | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.08 Other | | 0.02277 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 533568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533568 -524.75179 -524.75179 425.96999 205.24296 295.04053 777.62648 -524.75179 0 533600 -524.75317 -524.75317 -2.8299691 -7.1775492 -7.3905502 6.0781921 -524.75317 0 533700 -524.75332 -524.75332 -0.068225931 3.9646639 -1.1799841 -2.9893575 -524.75332 0 533800 -524.75332 -524.75332 -1.1569249 1.2522836 0.10204301 -4.8251014 -524.75332 0 533900 -524.75332 -524.75332 -0.1441301 -0.13393086 0.00079149458 -0.29925092 -524.75332 0 533944 -524.75332 -524.75332 -0.015162284 -0.063864057 0.033338328 -0.014961123 -524.75332 0 Loop time of 0.337202 on 1 procs for 376 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 = -524.751787217 -524.753317283 -524.753317283 Force two-norm initial, final = 0.698346 6.00792e-05 Force max component initial, final = 0.617068 5.06894e-05 Final line search alpha, max atom move = 1 5.06894e-05 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2775 | 0.2775 | 0.2775 | 0.0 | 82.30 Neigh | 0.024316 | 0.024316 | 0.024316 | 0.0 | 7.21 Comm | 0.0099816 | 0.0099816 | 0.0099816 | 0.0 | 2.96 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.08 Other | | 0.02508 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 63 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 533944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533944 -524.72121 -524.72121 263.74754 -37.001271 189.15848 639.08541 -524.72121 0 534000 -524.72206 -524.72206 -7.4729847 0.13630351 -15.46599 -7.0892678 -524.72206 0 534100 -524.72209 -524.72209 -1.3154247 -0.16732887 -1.3465944 -2.4323508 -524.72209 0 534200 -524.72209 -524.72209 -0.26538449 -0.62853165 -0.20248833 0.034866505 -524.72209 0 534300 -524.72209 -524.72209 -0.095439334 -0.60697343 0.82162022 -0.50096479 -524.72209 0 534400 -524.72209 -524.72209 0.0013029139 0.0076412352 0.0089162452 -0.012648739 -524.72209 0 534484 -524.72209 -524.72209 0.00040241266 0.00014913436 0.0027180401 -0.0016599365 -524.72209 0 Loop time of 0.459343 on 1 procs for 540 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.721211199 -524.722087061 -524.722087061 Force two-norm initial, final = 0.5405 2.58205e-06 Force max component initial, final = 0.507274 2.15786e-06 Final line search alpha, max atom move = 1 2.15786e-06 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39592 | 0.39592 | 0.39592 | 0.0 | 86.19 Neigh | 0.014731 | 0.014731 | 0.014731 | 0.0 | 3.21 Comm | 0.012608 | 0.012608 | 0.012608 | 0.0 | 2.74 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.0004065 | 0.0004065 | 0.0004065 | 0.0 | 0.09 Other | | 0.03562 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 534484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534484 -524.69987 -524.69987 194.02228 -74.227988 106.1142 550.18062 -524.69987 0 534500 -524.70025 -524.70025 9.644248 -15.171838 28.214372 15.890211 -524.70025 0 534600 -524.70041 -524.70041 10.586673 15.83143 7.1130907 8.8154971 -524.70041 0 534700 -524.70041 -524.70041 0.87623893 0.76053984 1.0831186 0.78505836 -524.70041 0 534800 -524.70041 -524.70041 0.82600821 0.45359961 1.009114 1.015311 -524.70041 0 534900 -524.70041 -524.70041 0.026907162 -0.15271376 -0.037092056 0.2705273 -524.70041 0 535000 -524.70041 -524.70041 0.01544407 0.032868185 -0.016358503 0.029822528 -524.70041 0 535100 -524.70041 -524.70041 0.0090299969 0.0049984727 0.012909737 0.0091817814 -524.70041 0 535133 -524.70041 -524.70041 -0.0023243694 -0.0016809017 0.00040190897 -0.0056941155 -524.70041 0 Loop time of 0.551245 on 1 procs for 649 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.699867409 -524.70040796 -524.70040796 Force two-norm initial, final = 0.453833 4.93604e-06 Force max component initial, final = 0.436788 4.52028e-06 Final line search alpha, max atom move = 1 4.52028e-06 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47776 | 0.47776 | 0.47776 | 0.0 | 86.67 Neigh | 0.014724 | 0.014724 | 0.014724 | 0.0 | 2.67 Comm | 0.014993 | 0.014993 | 0.014993 | 0.0 | 2.72 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.09 Other | | 0.0432 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 535133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535133 -524.68847 -524.68847 197.05656 50.991608 36.80519 503.3729 -524.68847 0 535200 -524.68885 -524.68885 -4.5326187 -3.6235421 -1.494877 -8.479437 -524.68885 0 535300 -524.68886 -524.68886 -0.33178051 -0.69758957 2.5497323 -2.8474843 -524.68886 0 535400 -524.68886 -524.68886 1.446567 2.3876247 1.3585709 0.59350527 -524.68886 0 535500 -524.68886 -524.68886 1.1786535 1.0264242 0.90346651 1.6060698 -524.68886 0 535600 -524.68886 -524.68886 0.10411042 0.20273542 0.08473199 0.024863852 -524.68886 0 535700 -524.68886 -524.68886 0.14635878 0.17426156 0.12829168 0.1365231 -524.68886 0 535800 -524.68886 -524.68886 0.0044622676 0.025075449 0.021198853 -0.0328875 -524.68886 0 535847 -524.68886 -524.68886 0.00029221961 -0.0023734262 0.0028831911 0.00036689399 -524.68886 0 Loop time of 0.598705 on 1 procs for 714 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.688469228 -524.688859636 -524.688859636 Force two-norm initial, final = 0.405395 5.45338e-06 Force max component initial, final = 0.399688 2.28978e-06 Final line search alpha, max atom move = 1 2.28978e-06 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51668 | 0.51668 | 0.51668 | 0.0 | 86.30 Neigh | 0.017728 | 0.017728 | 0.017728 | 0.0 | 2.96 Comm | 0.016493 | 0.016493 | 0.016493 | 0.0 | 2.75 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.08 Other | | 0.04722 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 535847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535847 -524.68735 -524.68735 195.71526 163.41574 -29.674567 453.40462 -524.68735 0 535900 -524.68762 -524.68762 -12.378935 30.679126 -43.167422 -24.648511 -524.68762 0 536000 -524.68765 -524.68765 -0.22018086 -0.84001269 0.42696495 -0.24749483 -524.68765 0 536100 -524.68765 -524.68765 -0.43717247 -0.46839139 -0.048339785 -0.79478625 -524.68765 0 536200 -524.68765 -524.68765 0.29368294 -0.12407766 0.2826313 0.72249518 -524.68765 0 536300 -524.68765 -524.68765 0.015813203 0.031992533 0.070357847 -0.054910772 -524.68765 0 536341 -524.68765 -524.68765 0.0079977269 -0.0018616801 0.012321184 0.013533677 -524.68765 0 Loop time of 0.423898 on 1 procs for 494 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.687351202 -524.687647798 -524.687647798 Force two-norm initial, final = 0.385784 1.65015e-05 Force max component initial, final = 0.360067 1.07473e-05 Final line search alpha, max atom move = 1 1.07473e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35936 | 0.35936 | 0.35936 | 0.0 | 84.77 Neigh | 0.019216 | 0.019216 | 0.019216 | 0.0 | 4.53 Comm | 0.012048 | 0.012048 | 0.012048 | 0.0 | 2.84 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00036359 | 0.00036359 | 0.00036359 | 0.0 | 0.09 Other | | 0.03285 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 536341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536341 -524.69693 -524.69693 91.164962 56.052342 -108.81756 326.26011 -524.69693 0 536400 -524.69712 -524.69712 -10.02764 -10.361561 -16.131628 -3.5897318 -524.69712 0 536500 -524.69714 -524.69714 2.5219986 2.4106155 4.8410446 0.31433559 -524.69714 0 536600 -524.69714 -524.69714 4.3028632e-05 -0.00031123365 0.0052152177 -0.0047748982 -524.69714 0 536664 -524.69714 -524.69714 0.00018430281 0.014016727 0.0014943149 -0.014958134 -524.69714 0 Loop time of 0.274669 on 1 procs for 323 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 = -524.696929762 -524.697136285 -524.697136285 Force two-norm initial, final = 0.284465 1.6382e-05 Force max component initial, final = 0.259135 1.18799e-05 Final line search alpha, max atom move = 1 1.18799e-05 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23397 | 0.23397 | 0.23397 | 0.0 | 85.18 Neigh | 0.010836 | 0.010836 | 0.010836 | 0.0 | 3.95 Comm | 0.0077972 | 0.0077972 | 0.0077972 | 0.0 | 2.84 Output | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.02 Modify | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.08 Other | | 0.02179 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 536664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536664 -524.7197 -524.7197 -89.918181 -178.40918 -205.77193 114.42657 -524.7197 0 536700 -524.72004 -524.72004 -2.729007 -3.2507682 -8.6929216 3.7566688 -524.72004 0 536800 -524.72004 -524.72004 0.3124414 -0.048076837 0.55033892 0.43506211 -524.72004 0 536900 -524.72004 -524.72004 0.1843821 0.47978586 -0.64982098 0.72318143 -524.72004 0 537000 -524.72004 -524.72004 0.25759959 0.28931073 -0.0061911908 0.48967924 -524.72004 0 537100 -524.72004 -524.72004 -0.021838635 -0.050113856 -0.0082119335 -0.0071901162 -524.72004 0 537178 -524.72004 -524.72004 -1.6883643e-05 -4.6687064e-05 3.3390151e-05 -3.7354015e-05 -524.72004 0 Loop time of 0.42158 on 1 procs for 514 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.719697664 -524.720038726 -524.720038726 Force two-norm initial, final = 0.258196 5.52071e-08 Force max component initial, final = 0.163448 3.70843e-08 Final line search alpha, max atom move = 1 3.70843e-08 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37145 | 0.37145 | 0.37145 | 0.0 | 88.11 Neigh | 0.0039172 | 0.0039172 | 0.0039172 | 0.0 | 0.93 Comm | 0.011449 | 0.011449 | 0.011449 | 0.0 | 2.72 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.01 Modify | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.09 Other | | 0.03433 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 537178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537178 -524.75702 -524.75702 -214.65184 -256.68096 -297.56294 -89.711632 -524.75702 0 537200 -524.75766 -524.75766 13.422038 37.947903 -2.7116241 5.0298352 -524.75766 0 537300 -524.75768 -524.75768 -2.1719761 -5.697027 0.42445689 -1.2433582 -524.75768 0 537400 -524.75768 -524.75768 -0.52522361 1.7155352 -2.4514444 -0.83976157 -524.75768 0 537500 -524.75768 -524.75768 0.64868429 0.68630308 1.3200167 -0.060266941 -524.75768 0 537600 -524.75768 -524.75768 -0.034228517 -0.03244036 -0.042217659 -0.028027531 -524.75768 0 537697 -524.75768 -524.75768 1.7833548e-05 -7.3257532e-05 9.1612795e-05 3.5145381e-05 -524.75768 0 Loop time of 0.436235 on 1 procs for 519 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.757023217 -524.75767771 -524.75767771 Force two-norm initial, final = 0.348845 1.36739e-07 Force max component initial, final = 0.236342 7.27564e-08 Final line search alpha, max atom move = 1 7.27564e-08 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37692 | 0.37692 | 0.37692 | 0.0 | 86.40 Neigh | 0.011673 | 0.011673 | 0.011673 | 0.0 | 2.68 Comm | 0.012209 | 0.012209 | 0.012209 | 0.0 | 2.80 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.01 Modify | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.09 Other | | 0.03496 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 30 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 537697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537697 -524.80391 -524.80391 -185.00862 -33.945916 -344.0027 -177.07725 -524.80391 0 537700 -524.80421 -524.80421 533.03352 140.26545 951.33539 507.49973 -524.80421 0 537800 -524.80459 -524.80459 -0.55295268 -2.3384122 5.2838065 -4.6042524 -524.80459 0 537900 -524.80459 -524.80459 0.78969074 0.50864154 1.3062461 0.55418463 -524.80459 0 538000 -524.80459 -524.80459 0.30176203 0.71519449 0.035091196 0.15500039 -524.80459 0 538100 -524.80459 -524.80459 -0.0004451434 -0.011881297 0.0035773672 0.0069684996 -524.80459 0 538109 -524.80459 -524.80459 0.038864284 0.039513771 0.037717266 0.039361816 -524.80459 0 Loop time of 0.34287 on 1 procs for 412 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 = -524.803912252 -524.804589749 -524.804589749 Force two-norm initial, final = 0.337001 5.36648e-05 Force max component initial, final = 0.273184 3.13742e-05 Final line search alpha, max atom move = 1 3.13742e-05 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29823 | 0.29823 | 0.29823 | 0.0 | 86.98 Neigh | 0.0077481 | 0.0077481 | 0.0077481 | 0.0 | 2.26 Comm | 0.0093377 | 0.0093377 | 0.0093377 | 0.0 | 2.72 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.09 Other | | 0.02721 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 538109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538109 -524.84975 -524.84975 -106.21839 218.21342 -360.35142 -176.51718 -524.84975 0 538200 -524.85024 -524.85024 0.193499 2.7673086 -1.3455084 -0.84130321 -524.85024 0 538300 -524.85024 -524.85024 0.0069754688 0.0078042098 0.0057896701 0.0073325264 -524.85024 0 538363 -524.85024 -524.85024 -6.9757393e-06 0.0031933284 -0.00037232824 -0.0028419274 -524.85024 0 Loop time of 0.210429 on 1 procs for 254 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 = -524.84975296 -524.850239828 -524.850239828 Force two-norm initial, final = 0.379298 4.49916e-06 Force max component initial, final = 0.286126 2.53503e-06 Final line search alpha, max atom move = 1 2.53503e-06 Iterations, force evaluations = 254 508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18384 | 0.18384 | 0.18384 | 0.0 | 87.37 Neigh | 0.003881 | 0.003881 | 0.003881 | 0.0 | 1.84 Comm | 0.0057499 | 0.0057499 | 0.0057499 | 0.0 | 2.73 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.01 Modify | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.08 Other | | 0.01676 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 538363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538363 -524.88327 -524.88327 -44.031692 367.44087 -358.53567 -141.00027 -524.88327 0 538400 -524.88352 -524.88352 -1.3828979 -1.8821292 1.1639499 -3.4305146 -524.88352 0 538500 -524.88353 -524.88353 1.2548921 1.4790331 0.40944888 1.8761944 -524.88353 0 538600 -524.88353 -524.88353 -0.47564825 -0.68411298 -0.71465074 -0.028181019 -524.88353 0 538700 -524.88353 -524.88353 -0.0017915361 -0.060891947 0.060655849 -0.0051385097 -524.88353 0 538773 -524.88353 -524.88353 0.00037174771 0.0013299417 -7.2841298e-05 -0.00014185729 -524.88353 0 Loop time of 0.340839 on 1 procs for 410 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 = -524.883272672 -524.883526199 -524.883526199 Force two-norm initial, final = 0.428896 1.94926e-06 Force max component initial, final = 0.29173 1.05567e-06 Final line search alpha, max atom move = 1 1.05567e-06 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29796 | 0.29796 | 0.29796 | 0.0 | 87.42 Neigh | 0.0061224 | 0.0061224 | 0.0061224 | 0.0 | 1.80 Comm | 0.009234 | 0.009234 | 0.009234 | 0.0 | 2.71 Output | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.02 Modify | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.09 Other | | 0.02717 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 538773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538773 -524.89461 -524.89461 -6.3137072 407.66689 -338.3071 -88.300912 -524.89461 0 538800 -524.89469 -524.89469 0.38755884 1.8767262 4.5485684 -5.2626181 -524.89469 0 538900 -524.89469 -524.89469 0.20715022 0.30445126 0.23609362 0.080905781 -524.89469 0 539000 -524.89469 -524.89469 -0.013285743 -0.014903027 -0.023885461 -0.001068741 -524.89469 0 539025 -524.89469 -524.89469 -0.011665141 0.0013976974 -0.024534065 -0.011859054 -524.89469 0 Loop time of 0.210564 on 1 procs for 252 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 = -524.89461037 -524.894693045 -524.894693045 Force two-norm initial, final = 0.42698 2.17781e-05 Force max component initial, final = 0.323654 1.9481e-05 Final line search alpha, max atom move = 1 1.9481e-05 Iterations, force evaluations = 252 504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18121 | 0.18121 | 0.18121 | 0.0 | 86.06 Neigh | 0.006067 | 0.006067 | 0.006067 | 0.0 | 2.88 Comm | 0.0059998 | 0.0059998 | 0.0059998 | 0.0 | 2.85 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.02 Modify | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.08 Other | | 0.01709 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 539025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539025 -524.87744 -524.87744 26.723552 380.55036 -294.01095 -6.368748 -524.87744 0 539100 -524.87754 -524.87754 0.035764599 -0.10762694 0.50240038 -0.28747964 -524.87754 0 539200 -524.87754 -524.87754 0.00059942565 0.00042624079 0.00074486448 0.00062717169 -524.87754 0 539300 -524.87754 -524.87754 4.1960005e-07 1.0496561e-05 6.2910826e-05 -7.2148587e-05 -524.87754 0 539400 -524.87754 -524.87754 2.4236075e-08 -1.3272125e-07 -2.16999e-07 4.2242848e-07 -524.87754 0 539421 -524.87754 -524.87754 -7.2517896e-08 -1.4151946e-07 -2.1919912e-10 -7.5815031e-08 -524.87754 0 Loop time of 0.322709 on 1 procs for 396 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 = -524.87744361 -524.877535809 -524.877535809 Force two-norm initial, final = 0.384041 1.31417e-10 Force max component initial, final = 0.302122 1.12337e-10 Final line search alpha, max atom move = 1 1.12337e-10 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28429 | 0.28429 | 0.28429 | 0.0 | 88.09 Neigh | 0.0022671 | 0.0022671 | 0.0022671 | 0.0 | 0.70 Comm | 0.0089424 | 0.0089424 | 0.0089424 | 0.0 | 2.77 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.09 Other | | 0.02689 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 539421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539421 -524.82964 -524.82964 94.251479 341.62076 -218.52728 159.66096 -524.82964 0 539500 -524.83015 -524.83015 7.5914759 9.351191 2.1158768 11.30736 -524.83015 0 539600 -524.83015 -524.83015 2.4702184 2.0280107 3.1197013 2.2629431 -524.83015 0 539700 -524.83015 -524.83015 2.2572109 3.8917227 2.5333386 0.34657131 -524.83015 0 539800 -524.83015 -524.83015 0.87296538 0.50175346 4.0266234 -1.9094808 -524.83015 0 539900 -524.83015 -524.83015 0.3263743 -0.1539177 0.36917405 0.76386655 -524.83015 0 540000 -524.83015 -524.83015 0.067553526 0.10146164 -0.098864418 0.20006336 -524.83015 0 540044 -524.83015 -524.83015 -0.032264129 0.064314492 -0.046507448 -0.11459943 -524.83015 0 Loop time of 0.515098 on 1 procs for 623 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 = -524.82964334 -524.830154734 -524.830154734 Force two-norm initial, final = 0.364943 0.000114054 Force max component initial, final = 0.271221 9.09848e-05 Final line search alpha, max atom move = 1 9.09848e-05 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44921 | 0.44921 | 0.44921 | 0.0 | 87.21 Neigh | 0.008343 | 0.008343 | 0.008343 | 0.0 | 1.62 Comm | 0.014479 | 0.014479 | 0.014479 | 0.0 | 2.81 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.01 Modify | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.09 Other | | 0.04251 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 540044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540044 -524.753 -524.753 184.68235 305.42539 -119.44431 368.06596 -524.753 0 540100 -524.75452 -524.75452 -3.0054107 -3.5724246 -8.3186921 2.8748847 -524.75452 0 540200 -524.75455 -524.75455 0.34121384 0.79503538 0.77530709 -0.54670094 -524.75455 0 540300 -524.75455 -524.75455 0.11544614 0.94468105 0.40570521 -1.0040478 -524.75455 0 540400 -524.75455 -524.75455 0.0094164778 0.01304813 0.0072972315 0.0079040721 -524.75455 0 540500 -524.75455 -524.75455 3.0892265e-06 6.9540204e-06 5.6661764e-06 -3.3525174e-06 -524.75455 0 540572 -524.75455 -524.75455 -3.2628844e-07 -1.9147397e-07 -4.1915326e-07 -3.6823808e-07 -524.75455 0 Loop time of 0.455139 on 1 procs for 528 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 = -524.752997215 -524.754545762 -524.754545762 Force two-norm initial, final = 0.437636 5.07272e-10 Force max component initial, final = 0.292242 3.32888e-10 Final line search alpha, max atom move = 1 3.32888e-10 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37976 | 0.37976 | 0.37976 | 0.0 | 83.44 Neigh | 0.024631 | 0.024631 | 0.024631 | 0.0 | 5.41 Comm | 0.013802 | 0.013802 | 0.013802 | 0.0 | 3.03 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.01 Modify | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.09 Other | | 0.03649 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 540572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540572 -524.6533 -524.6533 268.0206 256.10367 -25.249508 573.20762 -524.6533 0 540600 -524.65604 -524.65604 48.266444 112.59173 48.329586 -16.121986 -524.65604 0 540700 -524.65633 -524.65633 4.2231101 6.0357207 3.9514224 2.6821872 -524.65633 0 540800 -524.65633 -524.65633 -0.50824841 -0.37318217 -0.34060048 -0.8109626 -524.65633 0 540900 -524.65633 -524.65633 -0.03438153 -0.21194577 -0.025752408 0.13455359 -524.65633 0 541000 -524.65633 -524.65633 -0.040238452 0.013178722 -0.42023614 0.28634206 -524.65633 0 541034 -524.65633 -524.65633 -0.0011163625 0.0035936818 -0.0026985391 -0.0042442301 -524.65633 0 Loop time of 0.402504 on 1 procs for 462 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 = -524.653295372 -524.656326165 -524.656326165 Force two-norm initial, final = 0.566234 2.04831e-05 Force max component initial, final = 0.455208 3.6253e-06 Final line search alpha, max atom move = 1 3.6253e-06 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33322 | 0.33322 | 0.33322 | 0.0 | 82.79 Neigh | 0.0245 | 0.0245 | 0.0245 | 0.0 | 6.09 Comm | 0.012281 | 0.012281 | 0.012281 | 0.0 | 3.05 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.08 Other | | 0.03211 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 541034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541034 -524.53773 -524.53773 286.01143 123.20713 5.885979 728.94118 -524.53773 0 541100 -524.54195 -524.54195 18.874857 10.441696 34.866196 11.316678 -524.54195 0 541200 -524.54208 -524.54208 1.7866763 12.947266 -0.54683928 -7.0403974 -524.54208 0 541300 -524.54209 -524.54209 -4.6710306 -4.2956365 -7.5710904 -2.1463649 -524.54209 0 541400 -524.54209 -524.54209 -0.023622737 -0.031216991 -0.027884767 -0.011766454 -524.54209 0 541455 -524.54209 -524.54209 -0.00059324462 0.001558657 0.0022693041 -0.0056076949 -524.54209 0 Loop time of 0.389606 on 1 procs for 421 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 = -524.537728802 -524.542092662 -524.542092662 Force two-norm initial, final = 0.667079 5.38353e-06 Force max component initial, final = 0.579046 4.45451e-06 Final line search alpha, max atom move = 1 4.45451e-06 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30364 | 0.30364 | 0.30364 | 0.0 | 77.93 Neigh | 0.044083 | 0.044083 | 0.044083 | 0.0 | 11.31 Comm | 0.012765 | 0.012765 | 0.012765 | 0.0 | 3.28 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.07 Other | | 0.02879 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 116 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 541455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541455 -524.41252 -524.41252 321.62476 30.84614 58.275092 875.75304 -524.41252 0 541500 -524.41782 -524.41782 -4.1095807 2.1981965 -20.289644 5.7627059 -524.41782 0 541600 -524.41802 -524.41802 -0.88040106 -0.48212409 -0.92328265 -1.2357964 -524.41802 0 541700 -524.41803 -524.41803 1.1862588 1.563277 2.2614232 -0.2659238 -524.41803 0 541800 -524.41803 -524.41803 0.01040618 0.011554106 0.0097826724 0.0098817633 -524.41803 0 541868 -524.41803 -524.41803 0.00060360479 0.00029613259 0.0012788645 0.00023581727 -524.41803 0 Loop time of 0.362136 on 1 procs for 413 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 = -524.412520664 -524.418025146 -524.418025146 Force two-norm initial, final = 0.780875 2.97695e-06 Force max component initial, final = 0.695896 1.01654e-06 Final line search alpha, max atom move = 1 1.01654e-06 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29748 | 0.29748 | 0.29748 | 0.0 | 82.15 Neigh | 0.025104 | 0.025104 | 0.025104 | 0.0 | 6.93 Comm | 0.011089 | 0.011089 | 0.011089 | 0.0 | 3.06 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.08 Other | | 0.02812 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 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 : 541868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541868 -524.28572 -524.28572 323.85963 -61.978546 89.774547 943.78289 -524.28572 0 541900 -524.29151 -524.29151 -42.537616 77.123729 -84.889167 -119.84741 -524.29151 0 542000 -524.29205 -524.29205 1.1351828 0.44874434 1.3251521 1.6316521 -524.29205 0 542100 -524.29205 -524.29205 -0.6973961 -1.6224309 0.97707313 -1.4468306 -524.29205 0 542200 -524.29205 -524.29205 -1.0001763 -0.64201707 -1.6095327 -0.74897913 -524.29205 0 542300 -524.29205 -524.29205 -0.35712285 -0.29567776 -0.62102262 -0.15466817 -524.29205 0 542400 -524.29205 -524.29205 -0.026717018 -0.059005524 -0.017270005 -0.0038755246 -524.29205 0 542451 -524.29205 -524.29205 -0.0046336576 -0.06677502 0.010895064 0.041978984 -524.29205 0 Loop time of 0.507503 on 1 procs for 583 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.285715678 -524.292051542 -524.292051542 Force two-norm initial, final = 0.838328 7.03811e-05 Force max component initial, final = 0.750238 5.31108e-05 Final line search alpha, max atom move = 1 5.31108e-05 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42078 | 0.42078 | 0.42078 | 0.0 | 82.91 Neigh | 0.031152 | 0.031152 | 0.031152 | 0.0 | 6.14 Comm | 0.015388 | 0.015388 | 0.015388 | 0.0 | 3.03 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.09 Other | | 0.03966 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 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 : 542451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542451 -524.1619 -524.1619 253.69228 -237.38951 70.689692 927.77666 -524.1619 0 542500 -524.16739 -524.16739 2.7529278 2.9773393 -15.602547 20.883991 -524.16739 0 542600 -524.16762 -524.16762 6.6767353 -5.283764 8.5221447 16.791825 -524.16762 0 542700 -524.16762 -524.16762 3.0929633 0.26445215 3.5646423 5.4497954 -524.16762 0 542800 -524.16762 -524.16762 2.9301806 2.4269628 2.2503209 4.1132582 -524.16762 0 542900 -524.16762 -524.16762 0.012408309 0.059489552 -0.14829542 0.1260308 -524.16762 0 543000 -524.16762 -524.16762 0.056266493 0.070274834 0.055205104 0.04331954 -524.16762 0 543016 -524.16762 -524.16762 0.004632343 -0.0025598628 0.004489093 0.011967799 -524.16762 0 Loop time of 0.495816 on 1 procs for 565 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.161903622 -524.167624979 -524.167624979 Force two-norm initial, final = 0.837889 1.7755e-05 Force max component initial, final = 0.737847 9.51713e-06 Final line search alpha, max atom move = 1 9.51713e-06 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41432 | 0.41432 | 0.41432 | 0.0 | 83.56 Neigh | 0.027995 | 0.027995 | 0.027995 | 0.0 | 5.65 Comm | 0.014514 | 0.014514 | 0.014514 | 0.0 | 2.93 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.09 Other | | 0.03847 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 543016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543016 -524.14687 -524.14687 -19.53811 -11.55355 -173.37403 126.31325 -524.14687 0 543100 -524.14694 -524.14694 -1.614898 -0.83033681 -2.7031741 -1.3111829 -524.14694 0 543200 -524.14694 -524.14694 -0.30366719 0.081327718 -0.6528577 -0.33947158 -524.14694 0 543300 -524.14694 -524.14694 -0.58844564 -0.32667373 -0.96712284 -0.47154034 -524.14694 0 543400 -524.14694 -524.14694 0.0022327829 -0.029530632 0.029720575 0.006508406 -524.14694 0 543500 -524.14694 -524.14694 0.016014742 0.023957403 0.011823629 0.012263193 -524.14694 0 543600 -524.14694 -524.14694 2.5285029e-05 -6.0622489e-05 0.00013409853 2.3790464e-06 -524.14694 0 543700 -524.14694 -524.14694 1.7249231e-06 -6.6499976e-06 5.1300271e-06 6.6947399e-06 -524.14694 0 543733 -524.14694 -524.14694 1.3815005e-07 -2.5008743e-06 1.5422245e-06 1.3730999e-06 -524.14694 0 Loop time of 0.598846 on 1 procs for 717 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.146867758 -524.146943074 -524.146943074 Force two-norm initial, final = 0.174014 8.34154e-09 Force max component initial, final = 0.137935 1.9897e-09 Final line search alpha, max atom move = 1 1.9897e-09 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52692 | 0.52692 | 0.52692 | 0.0 | 87.99 Neigh | 0.0062721 | 0.0062721 | 0.0062721 | 0.0 | 1.05 Comm | 0.016357 | 0.016357 | 0.016357 | 0.0 | 2.73 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.09 Other | | 0.04869 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 543733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543733 -524.01982 -524.01982 257.88628 -242.81344 115.97139 900.50089 -524.01982 0 543800 -524.02524 -524.02524 63.444833 104.1177 25.568985 60.64781 -524.02524 0 543900 -524.02542 -524.02542 -0.26045989 1.0155044 -1.9135189 0.11663484 -524.02542 0 544000 -524.02542 -524.02542 -0.84225493 -1.340018 -0.60173663 -0.58501016 -524.02542 0 544100 -524.02542 -524.02542 -1.1644891 -1.3035176 0.26572259 -2.4556724 -524.02542 0 544170 -524.02542 -524.02542 -0.12661537 -0.17223488 -0.10321072 -0.1044005 -524.02542 0 Loop time of 0.390709 on 1 procs for 437 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 = -524.019822675 -524.025423058 -524.025423058 Force two-norm initial, final = 0.818516 0.000203299 Force max component initial, final = 0.716446 0.000137112 Final line search alpha, max atom move = 1 0.000137112 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32073 | 0.32073 | 0.32073 | 0.0 | 82.09 Neigh | 0.028101 | 0.028101 | 0.028101 | 0.0 | 7.19 Comm | 0.011769 | 0.011769 | 0.011769 | 0.0 | 3.01 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.08 Other | | 0.02975 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 544170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544170 -523.90975 -523.90975 264.39735 -169.3991 118.36573 844.22542 -523.90975 0 544200 -523.91418 -523.91418 -2.3800025 74.364644 0.86412155 -82.368773 -523.91418 0 544300 -523.91462 -523.91462 -20.80706 -30.520329 -18.464598 -13.436254 -523.91462 0 544400 -523.91464 -523.91464 0.27723502 2.0536501 -1.799996 0.57805098 -523.91464 0 544500 -523.91464 -523.91464 0.14150553 0.20660249 -0.15210585 0.37001994 -523.91464 0 544600 -523.91464 -523.91464 0.0073208635 0.0057312091 0.010066632 0.0061647499 -523.91464 0 544624 -523.91464 -523.91464 -0.00034449229 0.0042251903 -0.0079198439 0.0026611767 -523.91464 0 Loop time of 0.415029 on 1 procs for 454 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 = -523.90974902 -523.914644593 -523.914644593 Force two-norm initial, final = 0.755808 7.4796e-06 Force max component initial, final = 0.671961 6.30598e-06 Final line search alpha, max atom move = 1 6.30598e-06 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33468 | 0.33468 | 0.33468 | 0.0 | 80.64 Neigh | 0.036079 | 0.036079 | 0.036079 | 0.0 | 8.69 Comm | 0.01275 | 0.01275 | 0.01275 | 0.0 | 3.07 Output | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.02 Modify | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.08 Other | | 0.03113 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 92 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 544624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544624 -523.81449 -523.81449 275.09196 -44.582494 102.47839 767.37998 -523.81449 0 544700 -523.81846 -523.81846 -21.294405 14.265838 -27.048725 -51.100328 -523.81846 0 544800 -523.81858 -523.81858 4.9388772 5.0940446 5.0689366 4.6536503 -523.81858 0 544900 -523.81858 -523.81858 0.67578183 1.5233111 -0.4203918 0.92442619 -523.81858 0 545000 -523.81858 -523.81858 0.96926166 1.1029941 1.4087769 0.39601406 -523.81858 0 545100 -523.81858 -523.81858 -0.030180036 1.6409043 -0.14040213 -1.5910423 -523.81858 0 545190 -523.81858 -523.81858 0.0076689673 0.00092683013 0.0018421948 0.020237877 -523.81858 0 Loop time of 0.522359 on 1 procs for 566 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 = -523.814488195 -523.818580418 -523.818580418 Force two-norm initial, final = 0.673781 2.39267e-05 Force max component initial, final = 0.611062 1.61156e-05 Final line search alpha, max atom move = 1 1.61156e-05 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4161 | 0.4161 | 0.4161 | 0.0 | 79.66 Neigh | 0.049851 | 0.049851 | 0.049851 | 0.0 | 9.54 Comm | 0.016552 | 0.016552 | 0.016552 | 0.0 | 3.17 Output | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.01 Modify | 0.00041556 | 0.00041556 | 0.00041556 | 0.0 | 0.08 Other | | 0.03938 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 126 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 545190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545190 -523.73794 -523.73794 325.15264 147.94962 122.39671 705.1116 -523.73794 0 545200 -523.74031 -523.74031 -18.231726 31.569605 -10.116482 -76.148299 -523.74031 0 545300 -523.74144 -523.74144 9.8250134 -0.31849778 13.069341 16.724197 -523.74144 0 545400 -523.74145 -523.74145 0.67300756 -2.5238334 1.5116217 3.0312343 -523.74145 0 545500 -523.74145 -523.74145 0.3921324 0.8221893 0.30859555 0.045612334 -523.74145 0 545600 -523.74145 -523.74145 -0.99546862 -2.3198054 -0.45083989 -0.21576053 -523.74145 0 545700 -523.74145 -523.74145 -0.30327598 -0.13121319 -0.45873949 -0.31987525 -523.74145 0 545800 -523.74145 -523.74145 -0.096446281 -0.17332092 -0.041650186 -0.07436774 -523.74145 0 545855 -523.74145 -523.74145 0.01415203 0.030294778 -0.0029234382 0.015084749 -523.74145 0 Loop time of 0.585361 on 1 procs for 665 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 = -523.737939721 -523.741453687 -523.741453687 Force two-norm initial, final = 0.628446 4.20622e-05 Force max component initial, final = 0.561729 2.41455e-05 Final line search alpha, max atom move = 1 2.41455e-05 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49024 | 0.49024 | 0.49024 | 0.0 | 83.75 Neigh | 0.030818 | 0.030818 | 0.030818 | 0.0 | 5.26 Comm | 0.017304 | 0.017304 | 0.017304 | 0.0 | 2.96 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.09 Other | | 0.0464 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 545855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545855 -523.68444 -523.68444 371.37725 342.77592 136.37128 634.98456 -523.68444 0 545900 -523.68703 -523.68703 -5.4554231 -2.5935518 -6.9667529 -6.8059644 -523.68703 0 546000 -523.68734 -523.68734 0.079695781 1.9088316 -0.72915052 -0.94059374 -523.68734 0 546100 -523.68734 -523.68734 -0.091324244 -0.21512055 -0.0049632818 -0.053888894 -523.68734 0 546200 -523.68734 -523.68734 -0.10148855 -0.17084613 -0.13445177 0.00083223862 -523.68734 0 546245 -523.68734 -523.68734 -0.0052158679 -0.006848293 -0.0076840838 -0.001115227 -523.68734 0 Loop time of 0.34572 on 1 procs for 390 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 = -523.684443387 -523.687338313 -523.687338313 Force two-norm initial, final = 0.618377 8.70251e-06 Force max component initial, final = 0.506112 6.1278e-06 Final line search alpha, max atom move = 1 6.1278e-06 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28595 | 0.28595 | 0.28595 | 0.0 | 82.71 Neigh | 0.02248 | 0.02248 | 0.02248 | 0.0 | 6.50 Comm | 0.010375 | 0.010375 | 0.010375 | 0.0 | 3.00 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.07 Other | | 0.02663 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 57 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 546245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546245 -523.65429 -523.65429 274.23669 258.87779 100.25992 463.57236 -523.65429 0 546300 -523.65573 -523.65573 68.970933 98.704116 -17.545975 125.75466 -523.65573 0 546400 -523.65583 -523.65583 -1.6137084 1.5187506 1.3897078 -7.7495837 -523.65583 0 546500 -523.65583 -523.65583 -1.7626442 -2.8039346 0.28979873 -2.7737966 -523.65583 0 546600 -523.65583 -523.65583 0.12245981 0.14824411 0.075958567 0.14317675 -523.65583 0 546700 -523.65583 -523.65583 -0.045976561 -0.3236993 0.25064576 -0.064876134 -523.65583 0 546800 -523.65583 -523.65583 -0.00053807971 -0.00030335235 -0.001234047 -7.6839744e-05 -523.65583 0 546900 -523.65583 -523.65583 1.9938754e-05 -3.6316172e-05 -3.4029666e-06 9.9535399e-05 -523.65583 0 546993 -523.65583 -523.65583 4.2714344e-07 4.8316003e-07 4.0955706e-07 3.8871324e-07 -523.65583 0 Loop time of 0.64361 on 1 procs for 748 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 = -523.654291079 -523.655830368 -523.655830368 Force two-norm initial, final = 0.452024 9.69132e-10 Force max component initial, final = 0.369684 3.85433e-10 Final line search alpha, max atom move = 1 3.85433e-10 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55126 | 0.55126 | 0.55126 | 0.0 | 85.65 Neigh | 0.021966 | 0.021966 | 0.021966 | 0.0 | 3.41 Comm | 0.018373 | 0.018373 | 0.018373 | 0.0 | 2.85 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.08 Other | | 0.05137 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 546993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546993 -523.63957 -523.63957 88.311015 12.121066 21.589452 231.22253 -523.63957 0 547000 -523.63974 -523.63974 -7.1767243 -42.164688 -52.225011 72.859527 -523.63974 0 547100 -523.63995 -523.63995 -1.9006319 -6.9727512 -2.1145026 3.3853581 -523.63995 0 547200 -523.63995 -523.63995 -0.82544869 -5.1575621 0.85919785 1.8220182 -523.63995 0 547300 -523.63995 -523.63995 -0.35478392 -0.24641491 0.41985946 -1.2377963 -523.63995 0 547400 -523.63995 -523.63995 0.0069762637 -0.0062980025 0.05615917 -0.028932376 -523.63995 0 547490 -523.63995 -523.63995 -0.0036000407 -0.0049163713 -0.003570232 -0.0023135187 -523.63995 0 Loop time of 0.428042 on 1 procs for 497 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.639574413 -523.639948625 -523.639948625 Force two-norm initial, final = 0.195942 5.62934e-06 Force max component initial, final = 0.184467 3.92296e-06 Final line search alpha, max atom move = 1 3.92296e-06 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36422 | 0.36422 | 0.36422 | 0.0 | 85.09 Neigh | 0.01725 | 0.01725 | 0.01725 | 0.0 | 4.03 Comm | 0.012292 | 0.012292 | 0.012292 | 0.0 | 2.87 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.09 Other | | 0.03383 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 547490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547490 -523.63634 -523.63634 24.117247 22.008571 -23.406021 73.749191 -523.63634 0 547500 -523.63635 -523.63635 -3.738098 -4.7952481 6.2401361 -12.659182 -523.63635 0 547600 -523.63637 -523.63637 0.17702791 -0.28521881 0.66403967 0.15226287 -523.63637 0 547700 -523.63637 -523.63637 0.017146938 0.027815861 -0.01037794 0.034002894 -523.63637 0 547769 -523.63637 -523.63637 1.9542793e-05 0.0017529804 -0.0008991696 -0.00079518247 -523.63637 0 Loop time of 0.242976 on 1 procs for 279 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 = -523.636336025 -523.636365677 -523.636365677 Force two-norm initial, final = 0.0659366 1.72582e-06 Force max component initial, final = 0.0588468 1.39882e-06 Final line search alpha, max atom move = 1 1.39882e-06 Iterations, force evaluations = 279 558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20653 | 0.20653 | 0.20653 | 0.0 | 85.00 Neigh | 0.010206 | 0.010206 | 0.010206 | 0.0 | 4.20 Comm | 0.0070364 | 0.0070364 | 0.0070364 | 0.0 | 2.90 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.01 Modify | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.09 Other | | 0.01896 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 547769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547769 -523.64463 -523.64463 -31.559137 48.19547 -40.717502 -102.15538 -523.64463 0 547800 -523.64469 -523.64469 2.4503839 35.821798 -2.1449899 -26.325657 -523.64469 0 547900 -523.64471 -523.64471 2.0485065 -1.4411458 3.7459017 3.8407636 -523.64471 0 548000 -523.64471 -523.64471 -0.37439625 -0.98058839 0.0037301604 -0.14633054 -523.64471 0 548100 -523.64471 -523.64471 0.18536431 -0.24874843 0.32437657 0.48046478 -523.64471 0 548187 -523.64471 -523.64471 -0.0089987683 -0.024353415 0.043045562 -0.045688452 -523.64471 0 Loop time of 0.380218 on 1 procs for 418 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.644626164 -523.644709737 -523.644709737 Force two-norm initial, final = 0.100391 5.40896e-05 Force max component initial, final = 0.0815172 3.64585e-05 Final line search alpha, max atom move = 1 3.64585e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31677 | 0.31677 | 0.31677 | 0.0 | 83.31 Neigh | 0.022198 | 0.022198 | 0.022198 | 0.0 | 5.84 Comm | 0.011155 | 0.011155 | 0.011155 | 0.0 | 2.93 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.01 Modify | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.09 Other | | 0.02972 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 548187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548187 -523.66502 -523.66502 -147.29056 -1.8208428 -96.830629 -343.22022 -523.66502 0 548200 -523.66546 -523.66546 110.16276 222.82391 210.82666 -103.16228 -523.66546 0 548300 -523.66577 -523.66577 11.107082 9.3393267 5.8285884 18.15333 -523.66577 0 548400 -523.66577 -523.66577 5.0020884 6.7861388 1.5223692 6.6977572 -523.66577 0 548500 -523.66577 -523.66577 -1.6593287 -2.7685748 -0.024074523 -2.1853367 -523.66577 0 548600 -523.66577 -523.66577 0.090785951 0.13140901 0.086287578 0.054661264 -523.66577 0 548645 -523.66577 -523.66577 0.018365162 0.014960747 0.025154635 0.014980104 -523.66577 0 Loop time of 0.428536 on 1 procs for 458 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.665024368 -523.665771334 -523.665771334 Force two-norm initial, final = 0.296997 3.25099e-05 Force max component initial, final = 0.273859 2.00663e-05 Final line search alpha, max atom move = 1 2.00663e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33919 | 0.33919 | 0.33919 | 0.0 | 79.15 Neigh | 0.044057 | 0.044057 | 0.044057 | 0.0 | 10.28 Comm | 0.01346 | 0.01346 | 0.01346 | 0.0 | 3.14 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.07 Other | | 0.03146 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 112 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 548645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548645 -523.70282 -523.70282 -378.51804 -292.91861 -166.24845 -676.38705 -523.70282 0 548700 -523.70516 -523.70516 -18.586764 -69.744544 -15.882715 29.866967 -523.70516 0 548800 -523.70542 -523.70542 -4.4789393 -3.988029 -3.4424733 -6.0063156 -523.70542 0 548900 -523.70542 -523.70542 1.2100257 0.81102881 0.30461168 2.5144365 -523.70542 0 549000 -523.70543 -523.70543 0.018140313 0.019444119 -0.0002855887 0.03526241 -523.70543 0 549100 -523.70543 -523.70543 0.0023534117 0.0024923217 0.0020998205 0.0024680929 -523.70543 0 549200 -523.70543 -523.70543 3.4423189e-05 3.6125983e-05 3.7454176e-05 2.9689409e-05 -523.70543 0 549204 -523.70543 -523.70543 1.1387437e-05 7.0848909e-06 -2.0269324e-06 2.9104354e-05 -523.70543 0 Loop time of 0.515434 on 1 procs for 559 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.702818975 -523.70542549 -523.70542549 Force two-norm initial, final = 0.624463 4.57577e-08 Force max component initial, final = 0.539553 2.32144e-08 Final line search alpha, max atom move = 1 2.32144e-08 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41803 | 0.41803 | 0.41803 | 0.0 | 81.10 Neigh | 0.041533 | 0.041533 | 0.041533 | 0.0 | 8.06 Comm | 0.015889 | 0.015889 | 0.015889 | 0.0 | 3.08 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00039339 | 0.00039339 | 0.00039339 | 0.0 | 0.08 Other | | 0.03951 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 102 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 549204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549204 -523.7655 -523.7655 -454.10478 -290.22633 -191.54304 -880.54495 -523.7655 0 549300 -523.76947 -523.76947 -3.1355716 -10.273348 9.3137681 -8.4471348 -523.76947 0 549400 -523.76948 -523.76948 1.7446475 2.2769192 4.6175213 -1.6604979 -523.76948 0 549500 -523.76948 -523.76948 -1.9766946 -2.8150172 -2.1691164 -0.94595012 -523.76948 0 549600 -523.76948 -523.76948 0.19989528 0.21093352 0.19163169 0.19712063 -523.76948 0 549700 -523.76948 -523.76948 0.0026163082 -0.010031919 0.0051755046 0.012705338 -523.76948 0 549730 -523.76948 -523.76948 0.097606811 0.052705234 0.074243872 0.16587133 -523.76948 0 Loop time of 0.480656 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 = -523.765503725 -523.769483937 -523.769483937 Force two-norm initial, final = 0.785772 0.000152667 Force max component initial, final = 0.702041 0.000132234 Final line search alpha, max atom move = 1 0.000132234 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39005 | 0.39005 | 0.39005 | 0.0 | 81.15 Neigh | 0.038891 | 0.038891 | 0.038891 | 0.0 | 8.09 Comm | 0.014726 | 0.014726 | 0.014726 | 0.0 | 3.06 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00039959 | 0.00039959 | 0.00039959 | 0.0 | 0.08 Other | | 0.03653 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 549730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549730 -523.85146 -523.85146 -422.32886 -95.925166 -171.83298 -999.22844 -523.85146 0 549800 -523.8558 -523.8558 -13.627136 71.56191 -68.394618 -44.048699 -523.8558 0 549900 -523.85612 -523.85612 1.2800226 -0.015617869 4.0263428 -0.17065722 -523.85612 0 550000 -523.85612 -523.85612 0.29736352 0.34710023 0.26014949 0.28484084 -523.85612 0 550100 -523.85612 -523.85612 -5.0429581e-05 -0.014261028 -0.00030721926 0.014416958 -523.85612 0 550200 -523.85612 -523.85612 0.0044140111 0.0065125234 0.0040108403 0.0027186696 -523.85612 0 550260 -523.85612 -523.85612 7.2942224e-05 -0.00017272083 0.0001360235 0.00025552401 -523.85612 0 Loop time of 0.491731 on 1 procs for 530 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.851457566 -523.856122664 -523.856122664 Force two-norm initial, final = 0.85037 2.69805e-07 Force max component initial, final = 0.796209 2.03601e-07 Final line search alpha, max atom move = 1 2.03601e-07 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39421 | 0.39421 | 0.39421 | 0.0 | 80.17 Neigh | 0.045557 | 0.045557 | 0.045557 | 0.0 | 9.26 Comm | 0.015163 | 0.015163 | 0.015163 | 0.0 | 3.08 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 0.09 Other | | 0.03632 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 116 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 : 550260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550260 -523.95552 -523.95552 -408.03609 60.650979 -157.05638 -1127.7029 -523.95552 0 550300 -523.96056 -523.96056 -8.1938338 24.832339 -112.04457 62.630726 -523.96056 0 550400 -523.96101 -523.96101 4.7110877 18.932995 -3.5115859 -1.2881455 -523.96101 0 550500 -523.96101 -523.96101 3.167458 4.7880271 2.5340482 2.1802986 -523.96101 0 550600 -523.96101 -523.96101 0.69631839 -0.28855714 1.4361019 0.94141045 -523.96101 0 550700 -523.96101 -523.96101 -0.031145366 0.090335621 -0.075511771 -0.10825995 -523.96101 0 550706 -523.96101 -523.96101 -0.0093625786 -0.0048804716 -0.010093894 -0.01311337 -523.96101 0 Loop time of 0.412831 on 1 procs for 446 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.955515355 -523.961012585 -523.961012585 Force two-norm initial, final = 0.952872 2.53668e-05 Force max component initial, final = 0.898117 1.04438e-05 Final line search alpha, max atom move = 1 1.04438e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33156 | 0.33156 | 0.33156 | 0.0 | 80.31 Neigh | 0.037724 | 0.037724 | 0.037724 | 0.0 | 9.14 Comm | 0.012669 | 0.012669 | 0.012669 | 0.0 | 3.07 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.02 Modify | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.08 Other | | 0.03049 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 96 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 550706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550706 -524.07359 -524.07359 -433.09234 146.02753 -174.72879 -1270.5758 -524.07359 0 550800 -524.0801 -524.0801 -4.3377494 -2.7285329 3.6516913 -13.936406 -524.0801 0 550900 -524.08014 -524.08014 -0.31132268 -1.7893422 -4.3881529 5.243527 -524.08014 0 551000 -524.08014 -524.08014 -2.7857476 -4.4523875 -2.5842753 -1.3205801 -524.08014 0 551100 -524.08014 -524.08014 -0.6510478 -0.5995019 -0.71801311 -0.63562839 -524.08014 0 551163 -524.08014 -524.08014 0.0043215789 0.0053260776 0.010837139 -0.0031984796 -524.08014 0 Loop time of 0.421282 on 1 procs for 457 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.073591921 -524.080140521 -524.080140521 Force two-norm initial, final = 1.07758 2.95849e-05 Force max component initial, final = 1.01142 8.6236e-06 Final line search alpha, max atom move = 1 8.6236e-06 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34124 | 0.34124 | 0.34124 | 0.0 | 81.00 Neigh | 0.035371 | 0.035371 | 0.035371 | 0.0 | 8.40 Comm | 0.012823 | 0.012823 | 0.012823 | 0.0 | 3.04 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Modify | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 0.07 Other | | 0.03149 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 551163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551163 -524.20172 -524.20172 -457.79638 181.90932 -166.1671 -1389.1314 -524.20172 0 551200 -524.20864 -524.20864 -17.454422 204.5208 -92.695438 -164.18863 -524.20864 0 551300 -524.20921 -524.20921 -28.757574 -63.553573 -6.893471 -15.825677 -524.20921 0 551400 -524.20921 -524.20921 -5.6605298 -2.4964077 -6.3232083 -8.1619734 -524.20921 0 551500 -524.20921 -524.20921 -0.094718256 -0.89675854 -0.31470928 0.92731305 -524.20921 0 551600 -524.20921 -524.20921 0.00075241749 0.0059722962 0.004006787 -0.0077218307 -524.20921 0 551633 -524.20921 -524.20921 -0.00012782326 -7.3743691e-05 -9.2324971e-05 -0.00021740112 -524.20921 0 Loop time of 0.43132 on 1 procs for 470 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.20171691 -524.209212389 -524.209212389 Force two-norm initial, final = 1.17677 3.85087e-07 Force max component initial, final = 1.10527 1.72987e-07 Final line search alpha, max atom move = 1 1.72987e-07 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34949 | 0.34949 | 0.34949 | 0.0 | 81.03 Neigh | 0.036247 | 0.036247 | 0.036247 | 0.0 | 8.40 Comm | 0.013104 | 0.013104 | 0.013104 | 0.0 | 3.04 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.08 Other | | 0.03208 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 94 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 551633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551633 -524.33592 -524.33592 -566.41216 103.07412 -128.22778 -1674.0828 -524.33592 0 551700 -524.34548 -524.34548 -12.061191 59.352649 -84.809584 -10.726639 -524.34548 0 551800 -524.34608 -524.34608 -12.869135 -4.4966989 -6.2819015 -27.828803 -524.34608 0 551900 -524.3461 -524.3461 6.3774488 9.7090597 0.30109147 9.1221952 -524.3461 0 552000 -524.3461 -524.3461 -0.54071582 -1.0113386 -0.53812405 -0.072684834 -524.3461 0 552100 -524.3461 -524.3461 -0.76458274 -0.49242682 -1.2527732 -0.54854817 -524.3461 0 552200 -524.3461 -524.3461 -0.18864442 -0.12652166 -0.36694913 -0.072462478 -524.3461 0 552300 -524.3461 -524.3461 -0.14807384 -0.11125385 -0.24262476 -0.090342895 -524.3461 0 552349 -524.3461 -524.3461 0.036666677 0.040978854 0.056929789 0.01209139 -524.3461 0 Loop time of 0.654698 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 = -524.335918505 -524.346098457 -524.346098457 Force two-norm initial, final = 1.39224 0.000106567 Force max component initial, final = 1.33136 4.52504e-05 Final line search alpha, max atom move = 1 4.52504e-05 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53335 | 0.53335 | 0.53335 | 0.0 | 81.47 Neigh | 0.051674 | 0.051674 | 0.051674 | 0.0 | 7.89 Comm | 0.019897 | 0.019897 | 0.019897 | 0.0 | 3.04 Output | 8.75e-05 | 8.75e-05 | 8.75e-05 | 0.0 | 0.01 Modify | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.08 Other | | 0.04914 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 134 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 : 552349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552349 -524.48132 -524.48132 -760.75502 -148.10322 -132.63664 -2001.5252 -524.48132 0 552400 -524.49314 -524.49314 157.37903 70.882992 228.42016 172.83395 -524.49314 0 552500 -524.49407 -524.49407 -6.6760945 -12.351025 -3.4680212 -4.2092377 -524.49407 0 552600 -524.49408 -524.49408 1.1607535 0.51009177 2.1170719 0.85509669 -524.49408 0 552700 -524.49408 -524.49408 0.3226081 -0.20426457 0.94766212 0.22442674 -524.49408 0 552800 -524.49408 -524.49408 -0.14765246 -0.32767653 -0.22419669 0.10891583 -524.49408 0 552851 -524.49408 -524.49408 -0.00035406066 -0.00053513342 0.0030058921 -0.0035329407 -524.49408 0 Loop time of 0.456332 on 1 procs for 502 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.481318686 -524.494078087 -524.494078087 Force two-norm initial, final = 1.65463 7.02908e-06 Force max component initial, final = 1.59076 2.80818e-06 Final line search alpha, max atom move = 1 2.80818e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37304 | 0.37304 | 0.37304 | 0.0 | 81.75 Neigh | 0.034909 | 0.034909 | 0.034909 | 0.0 | 7.65 Comm | 0.01375 | 0.01375 | 0.01375 | 0.0 | 3.01 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00037861 | 0.00037861 | 0.00037861 | 0.0 | 0.08 Other | | 0.0342 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 552851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552851 -524.63693 -524.63693 -763.39915 -269.9296 -91.25122 -1929.0166 -524.63693 0 552900 -524.64753 -524.64753 17.865065 45.153574 -61.319933 69.761553 -524.64753 0 553000 -524.64833 -524.64833 2.5201471 16.421056 -6.9145071 -1.9461078 -524.64833 0 553100 -524.64835 -524.64835 1.2761554 1.38352 -1.4701477 3.9150939 -524.64835 0 553200 -524.64835 -524.64835 0.61556292 -0.14191085 0.86698115 1.1216185 -524.64835 0 553300 -524.64835 -524.64835 0.077847141 0.091171485 0.15691049 -0.014540555 -524.64835 0 553400 -524.64835 -524.64835 0.0026324083 0.0013337422 0.0031419271 0.0034215554 -524.64835 0 553500 -524.64835 -524.64835 -0.00018375917 -7.600693e-05 -0.00044882141 -2.6449175e-05 -524.64835 0 553600 -524.64835 -524.64835 -6.7451098e-06 -1.2775421e-05 2.5637063e-05 -3.3096972e-05 -524.64835 0 553692 -524.64835 -524.64835 6.9533236e-09 1.012662e-08 1.7377507e-08 -6.6441563e-09 -524.64835 0 Loop time of 0.758447 on 1 procs for 841 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.636928237 -524.64835054 -524.64835054 Force two-norm initial, final = 1.60602 1.76515e-11 Force max component initial, final = 1.53206 1.37929e-11 Final line search alpha, max atom move = 1 1.37929e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62524 | 0.62524 | 0.62524 | 0.0 | 82.44 Neigh | 0.05132 | 0.05132 | 0.05132 | 0.0 | 6.77 Comm | 0.02285 | 0.02285 | 0.02285 | 0.0 | 3.01 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.08 Other | | 0.05834 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 131 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 : 553692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553692 -524.78864 -524.78864 -700.46759 -381.16974 -37.79989 -1682.4331 -524.78864 0 553700 -524.79415 -524.79415 76.888266 -375.54326 571.6924 34.515652 -524.79415 0 553800 -524.79715 -524.79715 -27.032887 17.604049 -132.50976 33.807054 -524.79715 0 553900 -524.79718 -524.79718 -6.5803643 -3.8617323 -3.4611611 -12.4182 -524.79718 0 554000 -524.79718 -524.79718 -0.59823671 2.3274275 0.30238825 -4.4245259 -524.79718 0 554100 -524.79718 -524.79718 -0.051073192 -0.1609674 0.083346249 -0.07559842 -524.79718 0 554200 -524.79718 -524.79718 -0.12492161 -0.20868456 -0.095219834 -0.070860433 -524.79718 0 554215 -524.79718 -524.79718 0.026511142 0.022428651 0.02070095 0.036403825 -524.79718 0 Loop time of 0.484218 on 1 procs for 523 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.788644191 -524.797179454 -524.797179454 Force two-norm initial, final = 1.4244 5.74827e-05 Force max component initial, final = 1.33538 2.8896e-05 Final line search alpha, max atom move = 1 2.8896e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38925 | 0.38925 | 0.38925 | 0.0 | 80.39 Neigh | 0.043179 | 0.043179 | 0.043179 | 0.0 | 8.92 Comm | 0.015062 | 0.015062 | 0.015062 | 0.0 | 3.11 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.08 Other | | 0.03625 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 110 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 554215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554215 -524.92111 -524.92111 -536.84505 -394.58186 104.9323 -1320.8856 -524.92111 0 554300 -524.92631 -524.92631 48.452539 83.359655 15.488559 46.509404 -524.92631 0 554400 -524.92632 -524.92632 0.047956109 -1.1969507 0.91072436 0.43009465 -524.92632 0 554500 -524.92632 -524.92632 -0.072434297 0.070182813 -0.12825355 -0.15923215 -524.92632 0 554600 -524.92632 -524.92632 0.0039751899 0.01562473 0.024876698 -0.028575858 -524.92632 0 554700 -524.92632 -524.92632 0.0555054 0.064899112 0.066416771 0.035200316 -524.92632 0 554747 -524.92632 -524.92632 -0.00054922796 -0.00057003117 -0.00044138677 -0.00063626594 -524.92632 0 Loop time of 0.463631 on 1 procs for 532 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.921112338 -524.926322131 -524.926322131 Force two-norm initial, final = 1.14246 1.14919e-06 Force max component initial, final = 1.04788 5.04797e-07 Final line search alpha, max atom move = 1 5.04797e-07 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39584 | 0.39584 | 0.39584 | 0.0 | 85.38 Neigh | 0.01789 | 0.01789 | 0.01789 | 0.0 | 3.86 Comm | 0.013161 | 0.013161 | 0.013161 | 0.0 | 2.84 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00037146 | 0.00037146 | 0.00037146 | 0.0 | 0.08 Other | | 0.03631 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19551 ave 19551 max 19551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19551 Ave neighs/atom = 168.543 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 554747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554747 -525.0206 -525.0206 -357.7912 -416.89017 261.41299 -917.89642 -525.0206 0 554800 -525.02302 -525.02302 62.797427 -3.6990059 96.346536 95.744751 -525.02302 0 554900 -525.02313 -525.02313 6.5061033 -2.3529978 15.568936 6.3023714 -525.02313 0 555000 -525.02313 -525.02313 0.79498213 0.74638644 1.4852431 0.15331687 -525.02313 0 555100 -525.02313 -525.02313 -0.028081991 0.44856182 -0.62099066 0.08818286 -525.02313 0 555200 -525.02313 -525.02313 -0.018538786 0.16819941 -0.16614723 -0.057668536 -525.02313 0 555284 -525.02313 -525.02313 -0.027153368 -0.040055551 0.015108982 -0.056513534 -525.02313 0 Loop time of 0.480102 on 1 procs for 537 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.020598654 -525.023127371 -525.023127371 Force two-norm initial, final = 0.856878 5.72788e-05 Force max component initial, final = 0.72793 4.48208e-05 Final line search alpha, max atom move = 1 4.48208e-05 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3985 | 0.3985 | 0.3985 | 0.0 | 83.00 Neigh | 0.030262 | 0.030262 | 0.030262 | 0.0 | 6.30 Comm | 0.014241 | 0.014241 | 0.014241 | 0.0 | 2.97 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.01 Modify | 0.00035763 | 0.00035763 | 0.00035763 | 0.0 | 0.07 Other | | 0.03668 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19583 ave 19583 max 19583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19583 Ave neighs/atom = 168.819 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 555284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555284 -525.07957 -525.07957 -202.11624 -472.20023 386.49017 -520.63865 -525.07957 0 555300 -525.08032 -525.08032 37.665058 77.982073 19.446591 15.56651 -525.08032 0 555400 -525.08043 -525.08043 -2.2528333 -13.673783 6.1300671 0.78521565 -525.08043 0 555500 -525.08043 -525.08043 0.065506487 0.0028056463 -0.10680977 0.30052358 -525.08043 0 555600 -525.08043 -525.08043 -0.02741914 0.17424497 -0.022151885 -0.2343505 -525.08043 0 555700 -525.08043 -525.08043 0.0014121186 -0.038382076 -0.030008772 0.072627203 -525.08043 0 555800 -525.08043 -525.08043 0.0001536832 0.0002476472 -0.00026926113 0.00048266352 -525.08043 0 555804 -525.08043 -525.08043 3.3690041e-05 2.7806161e-05 2.737462e-05 4.5889342e-05 -525.08043 0 Loop time of 0.455592 on 1 procs for 520 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 = -525.079566132 -525.080427683 -525.080427683 Force two-norm initial, final = 0.649396 1.2704e-07 Force max component initial, final = 0.412799 3.6386e-08 Final line search alpha, max atom move = 1 3.6386e-08 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38712 | 0.38712 | 0.38712 | 0.0 | 84.97 Neigh | 0.019461 | 0.019461 | 0.019461 | 0.0 | 4.27 Comm | 0.01305 | 0.01305 | 0.01305 | 0.0 | 2.86 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.0003705 | 0.0003705 | 0.0003705 | 0.0 | 0.08 Other | | 0.03552 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 555804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555804 -525.09711 -525.09711 -69.521993 -525.76148 470.87979 -153.68429 -525.09711 0 555900 -525.09727 -525.09727 0.24614207 0.80936249 1.0239913 -1.0949276 -525.09727 0 556000 -525.09727 -525.09727 0.24116859 -0.41988624 0.9718617 0.17153031 -525.09727 0 556100 -525.09727 -525.09727 0.057854634 -0.045183705 0.12065862 0.09808899 -525.09727 0 556200 -525.09727 -525.09727 -0.00027336706 0.011679647 -0.00059239593 -0.011907352 -525.09727 0 556300 -525.09727 -525.09727 2.3056357e-08 -9.9003106e-08 2.9848045e-07 -1.3030827e-07 -525.09727 0 556357 -525.09727 -525.09727 -1.6667302e-08 -1.9345321e-08 2.5277477e-09 -3.3184334e-08 -525.09727 0 Loop time of 0.468534 on 1 procs for 553 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.097108986 -525.097270624 -525.097270624 Force two-norm initial, final = 0.573953 3.70108e-11 Force max component initial, final = 0.416813 2.6308e-11 Final line search alpha, max atom move = 1 2.6308e-11 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40659 | 0.40659 | 0.40659 | 0.0 | 86.78 Neigh | 0.010891 | 0.010891 | 0.010891 | 0.0 | 2.32 Comm | 0.013064 | 0.013064 | 0.013064 | 0.0 | 2.79 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.09 Other | | 0.03749 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 556357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556357 -525.07796 -525.07796 48.333285 -535.75026 516.19018 164.55993 -525.07796 0 556400 -525.07814 -525.07814 -5.0540252 -5.2908225 3.9113028 -13.782556 -525.07814 0 556500 -525.07814 -525.07814 0.29604856 -1.2893766 2.1280583 0.04946397 -525.07814 0 556600 -525.07814 -525.07814 -0.27138619 -0.10451089 -0.86831925 0.15867158 -525.07814 0 556700 -525.07814 -525.07814 -0.040713626 0.052781823 -0.21236105 0.037438349 -525.07814 0 556800 -525.07814 -525.07814 0.00063974346 0.00016652336 0.0051097276 -0.0033570206 -525.07814 0 556878 -525.07814 -525.07814 9.2757237e-05 -0.00026676131 0.00049756894 4.746408e-05 -525.07814 0 Loop time of 0.439407 on 1 procs for 521 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.077957668 -525.078141918 -525.078141918 Force two-norm initial, final = 0.605533 4.93093e-07 Force max component initial, final = 0.424715 3.94365e-07 Final line search alpha, max atom move = 1 3.94365e-07 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38332 | 0.38332 | 0.38332 | 0.0 | 87.24 Neigh | 0.0077577 | 0.0077577 | 0.0077577 | 0.0 | 1.77 Comm | 0.012226 | 0.012226 | 0.012226 | 0.0 | 2.78 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.08 Other | | 0.03566 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 556878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556878 -525.03099 -525.03099 162.35971 -464.74257 528.07282 423.74889 -525.03099 0 556900 -525.03155 -525.03155 -15.94433 -9.062214 -23.610859 -15.159916 -525.03155 0 557000 -525.0316 -525.0316 0.8190303 7.306495 -3.5833695 -1.2660346 -525.0316 0 557100 -525.0316 -525.0316 0.065050515 -0.23083865 0.39472225 0.031267943 -525.0316 0 557181 -525.0316 -525.0316 -0.012422008 -0.0036728236 0.010081897 -0.043675098 -525.0316 0 Loop time of 0.265422 on 1 procs for 303 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 = -525.030994017 -525.031601013 -525.031601013 Force two-norm initial, final = 0.659896 7.4847e-05 Force max component initial, final = 0.41864 3.46231e-05 Final line search alpha, max atom move = 1 3.46231e-05 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22286 | 0.22286 | 0.22286 | 0.0 | 83.96 Neigh | 0.01393 | 0.01393 | 0.01393 | 0.0 | 5.25 Comm | 0.0077348 | 0.0077348 | 0.0077348 | 0.0 | 2.91 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.01 Modify | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.08 Other | | 0.02066 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 36 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 : 557181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557181 -524.96773 -524.96773 285.31872 -281.88298 514.45478 623.38437 -524.96773 0 557200 -524.96874 -524.96874 -32.435118 -30.906557 15.69269 -82.091488 -524.96874 0 557300 -524.96889 -524.96889 7.7262239 2.6351195 8.6006587 11.942894 -524.96889 0 557400 -524.96889 -524.96889 -0.20237874 -0.73730823 0.094666324 0.035505676 -524.96889 0 557500 -524.96889 -524.96889 -0.17013559 -0.45932066 0.10667386 -0.15775997 -524.96889 0 557540 -524.96889 -524.96889 -0.098012533 -0.075032817 -0.067525451 -0.15147933 -524.96889 0 Loop time of 0.326386 on 1 procs for 359 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 = -524.967733973 -524.968893366 -524.968893366 Force two-norm initial, final = 0.696255 0.000146787 Force max component initial, final = 0.494246 0.000120098 Final line search alpha, max atom move = 1 0.000120098 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26434 | 0.26434 | 0.26434 | 0.0 | 80.99 Neigh | 0.026764 | 0.026764 | 0.026764 | 0.0 | 8.20 Comm | 0.010122 | 0.010122 | 0.010122 | 0.0 | 3.10 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.08 Other | | 0.02484 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 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 : 557540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557540 -524.90107 -524.90107 422.70353 18.649063 481.94695 767.51457 -524.90107 0 557600 -524.90269 -524.90269 23.846007 -17.286059 65.439769 23.384311 -524.90269 0 557700 -524.90275 -524.90275 6.5505791 5.1248442 11.117562 3.4093312 -524.90275 0 557800 -524.90275 -524.90275 -1.661207 2.3585484 -3.6735997 -3.6685699 -524.90275 0 557900 -524.90275 -524.90275 5.715429 7.3172115 5.3076183 4.5214572 -524.90275 0 558000 -524.90275 -524.90275 0.0030781723 0.18967977 -0.19905163 0.018606372 -524.90275 0 558055 -524.90275 -524.90275 0.0012570998 -0.0052927774 0.0047782191 0.0042858578 -524.90275 0 Loop time of 0.465757 on 1 procs for 515 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 = -524.901072718 -524.90275292 -524.90275292 Force two-norm initial, final = 0.742512 6.76125e-06 Force max component initial, final = 0.608621 4.19829e-06 Final line search alpha, max atom move = 1 4.19829e-06 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38314 | 0.38314 | 0.38314 | 0.0 | 82.26 Neigh | 0.031881 | 0.031881 | 0.031881 | 0.0 | 6.85 Comm | 0.014145 | 0.014145 | 0.014145 | 0.0 | 3.04 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.01 Modify | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.09 Other | | 0.03612 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 81 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 : 558055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558055 -524.84345 -524.84345 527.731 319.95752 425.30729 837.9282 -524.84345 0 558100 -524.84532 -524.84532 -14.74868 -28.640896 -6.3950638 -9.2100817 -524.84532 0 558200 -524.8454 -524.8454 -0.64496354 -2.9750364 1.4299108 -0.38976504 -524.8454 0 558300 -524.8454 -524.8454 -2.6521476 -1.0413025 -2.0048783 -4.9102619 -524.8454 0 558400 -524.8454 -524.8454 -0.1177422 0.097735298 0.53384981 -0.98481172 -524.8454 0 558500 -524.8454 -524.8454 0.038400094 0.051432799 0.031301696 0.032465786 -524.8454 0 558523 -524.8454 -524.8454 -0.0082056053 -0.00022024106 -0.027106976 0.0027104009 -524.8454 0 Loop time of 0.412961 on 1 procs for 468 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.843446511 -524.845399975 -524.845399975 Force two-norm initial, final = 0.810886 2.64674e-05 Force max component initial, final = 0.664629 2.15077e-05 Final line search alpha, max atom move = 1 2.15077e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34432 | 0.34432 | 0.34432 | 0.0 | 83.38 Neigh | 0.023581 | 0.023581 | 0.023581 | 0.0 | 5.71 Comm | 0.012258 | 0.012258 | 0.012258 | 0.0 | 2.97 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00036645 | 0.00036645 | 0.00036645 | 0.0 | 0.09 Other | | 0.03238 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 558523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558523 -524.8014 -524.8014 442.54882 248.22841 318.03349 761.38456 -524.8014 0 558600 -524.80286 -524.80286 3.2492998 7.1302292 -3.5358001 6.1534704 -524.80286 0 558700 -524.80287 -524.80287 -1.7660415 -0.42532648 -0.48988637 -4.3829116 -524.80287 0 558800 -524.80287 -524.80287 -1.0698534 -4.3281322 -0.3618938 1.4804658 -524.80287 0 558900 -524.80287 -524.80287 0.061920432 0.45289982 -0.66130593 0.3941674 -524.80287 0 559000 -524.80287 -524.80287 0.0028059771 0.017642999 0.0023272503 -0.011552318 -524.80287 0 559100 -524.80287 -524.80287 0.00021210752 0.0030655075 0.0046288918 -0.0070580767 -524.80287 0 559148 -524.80287 -524.80287 -0.0088140578 -0.0098505089 -0.0094147109 -0.0071769536 -524.80287 0 Loop time of 0.538324 on 1 procs for 625 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 = -524.80139832 -524.802871622 -524.802871622 Force two-norm initial, final = 0.701973 1.23562e-05 Force max component initial, final = 0.604116 7.8175e-06 Final line search alpha, max atom move = 1 7.8175e-06 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46112 | 0.46112 | 0.46112 | 0.0 | 85.66 Neigh | 0.018699 | 0.018699 | 0.018699 | 0.0 | 3.47 Comm | 0.01526 | 0.01526 | 0.01526 | 0.0 | 2.83 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.09 Other | | 0.04268 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 559148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559148 -524.77094 -524.77094 239.16793 -80.23558 195.42773 602.31163 -524.77094 0 559200 -524.77167 -524.77167 4.9329929 20.851496 48.186649 -54.239166 -524.77167 0 559300 -524.7717 -524.7717 -0.12242375 0.42431147 -0.27662364 -0.51495908 -524.7717 0 559400 -524.7717 -524.7717 -0.10696258 -0.16790008 -0.099766703 -0.053220965 -524.7717 0 559409 -524.7717 -524.7717 0.00080202051 0.0043592699 -0.0024871779 0.00053396952 -524.7717 0 Loop time of 0.233934 on 1 procs for 261 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 = -524.770936341 -524.771702494 -524.771702494 Force two-norm initial, final = 0.516545 1.43082e-05 Force max component initial, final = 0.478036 3.46055e-06 Final line search alpha, max atom move = 1 3.46055e-06 Iterations, force evaluations = 261 522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19168 | 0.19168 | 0.19168 | 0.0 | 81.94 Neigh | 0.017133 | 0.017133 | 0.017133 | 0.0 | 7.32 Comm | 0.0070434 | 0.0070434 | 0.0070434 | 0.0 | 3.01 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.02 Modify | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.08 Other | | 0.01785 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 559409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559409 -524.74866 -524.74866 183.56843 -81.868071 107.40283 525.17052 -524.74866 0 559500 -524.74914 -524.74914 -0.99686567 -1.6128403 0.63523958 -2.0129963 -524.74914 0 559600 -524.74914 -524.74914 -0.36467285 -0.32064712 -0.41021106 -0.36316038 -524.74914 0 559700 -524.74914 -524.74914 -0.019714493 -0.022402757 -0.016863281 -0.019877441 -524.74914 0 559800 -524.74914 -524.74914 0.00078532285 0.0013284357 0.0016853962 -0.00065786335 -524.74914 0 559819 -524.74914 -524.74914 0.0011827022 -0.008153608 0.013359617 -0.0016579027 -524.74914 0 Loop time of 0.35359 on 1 procs for 410 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 = -524.748658529 -524.749141196 -524.749141196 Force two-norm initial, final = 0.435337 1.26058e-05 Force max component initial, final = 0.41688 1.06065e-05 Final line search alpha, max atom move = 1 1.06065e-05 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30045 | 0.30045 | 0.30045 | 0.0 | 84.97 Neigh | 0.014853 | 0.014853 | 0.014853 | 0.0 | 4.20 Comm | 0.010118 | 0.010118 | 0.010118 | 0.0 | 2.86 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.00030255 | 0.00030255 | 0.00030255 | 0.0 | 0.09 Other | | 0.02782 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 559819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559819 -524.73576 -524.73576 188.6446 47.349458 32.250487 486.33386 -524.73576 0 559900 -524.73611 -524.73611 -7.8145052 -6.2630129 1.0617737 -18.242276 -524.73611 0 560000 -524.73612 -524.73612 1.4283491 0.9633055 1.1644111 2.1573307 -524.73612 0 560100 -524.73612 -524.73612 -0.27991906 0.42674293 0.33740366 -1.6039038 -524.73612 0 560200 -524.73612 -524.73612 0.18383668 0.77762923 0.12930737 -0.35542657 -524.73612 0 560299 -524.73612 -524.73612 -0.0057543545 -0.013767893 0.0013534341 -0.004848604 -524.73612 0 Loop time of 0.407648 on 1 procs for 480 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 = -524.735761426 -524.736116256 -524.736116256 Force two-norm initial, final = 0.391281 1.21108e-05 Force max component initial, final = 0.386104 1.09319e-05 Final line search alpha, max atom move = 1 1.09319e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34891 | 0.34891 | 0.34891 | 0.0 | 85.59 Neigh | 0.013983 | 0.013983 | 0.013983 | 0.0 | 3.43 Comm | 0.011716 | 0.011716 | 0.011716 | 0.0 | 2.87 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.01 Modify | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.09 Other | | 0.03262 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 560299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560299 -524.73262 -524.73262 195.72836 169.33896 -38.54855 456.39467 -524.73262 0 560300 -524.73264 -524.73264 -92.471416 -86.439056 -181.59746 -9.3777307 -524.73264 0 560400 -524.73291 -524.73291 -8.2180758 -13.696279 2.3880884 -13.346037 -524.73291 0 560500 -524.73292 -524.73292 9.2491252 11.058408 2.299967 14.389 -524.73292 0 560600 -524.73292 -524.73292 -0.79857199 0.60593677 0.61309217 -3.6147449 -524.73292 0 560700 -524.73292 -524.73292 -0.0059505815 -0.00262845 0.0007803555 -0.01600365 -524.73292 0 560731 -524.73292 -524.73292 -0.0065514208 -0.0024859399 -0.020909958 0.0037416353 -524.73292 0 Loop time of 0.370616 on 1 procs for 432 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 = -524.732618083 -524.732916603 -524.732916603 Force two-norm initial, final = 0.390042 3.72868e-05 Force max component initial, final = 0.362387 1.66068e-05 Final line search alpha, max atom move = 1 1.66068e-05 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31312 | 0.31312 | 0.31312 | 0.0 | 84.49 Neigh | 0.017026 | 0.017026 | 0.017026 | 0.0 | 4.59 Comm | 0.010797 | 0.010797 | 0.010797 | 0.0 | 2.91 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.02 Modify | 0.00030971 | 0.00030971 | 0.00030971 | 0.0 | 0.08 Other | | 0.02931 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 560731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560731 -524.73959 -524.73959 110.86735 81.52065 -120.01522 371.09663 -524.73959 0 560800 -524.73982 -524.73982 16.765295 23.117974 24.355055 2.8228569 -524.73982 0 560900 -524.73983 -524.73983 -0.56417156 -0.38587105 -0.65955727 -0.64708635 -524.73983 0 561000 -524.73983 -524.73983 -0.38349961 0.44227025 -0.95498029 -0.63778878 -524.73983 0 561100 -524.73983 -524.73983 -0.040158438 -0.042975784 -0.034803644 -0.042695886 -524.73983 0 561200 -524.73983 -524.73983 -0.00056187357 -0.00075954149 -0.00011068561 -0.00081539361 -524.73983 0 561230 -524.73983 -524.73983 -4.015739e-05 -2.8621538e-05 -0.00014952173 5.7671092e-05 -524.73983 0 Loop time of 0.421199 on 1 procs for 499 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.739585367 -524.739825848 -524.739825848 Force two-norm initial, final = 0.322903 4.41006e-07 Force max component initial, final = 0.294702 1.18762e-07 Final line search alpha, max atom move = 1 1.18762e-07 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36158 | 0.36158 | 0.36158 | 0.0 | 85.85 Neigh | 0.012516 | 0.012516 | 0.012516 | 0.0 | 2.97 Comm | 0.012155 | 0.012155 | 0.012155 | 0.0 | 2.89 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.01 Modify | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.09 Other | | 0.03452 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 561230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561230 -524.76015 -524.76015 -91.15651 -233.10656 -225.99863 185.63567 -524.76015 0 561300 -524.7605 -524.7605 -7.9608337 -18.615814 -7.9483717 2.6816844 -524.7605 0 561400 -524.7605 -524.7605 -0.090740488 -0.19032715 -0.10674839 0.024854083 -524.7605 0 561434 -524.7605 -524.7605 -0.012632455 -0.040631737 0.00056153984 0.0021728336 -524.7605 0 Loop time of 0.176384 on 1 procs for 204 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.760154553 -524.760503574 -524.760503574 Force two-norm initial, final = 0.316121 3.73015e-05 Force max component initial, final = 0.185135 3.2271e-05 Final line search alpha, max atom move = 1 3.2271e-05 Iterations, force evaluations = 204 408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14893 | 0.14893 | 0.14893 | 0.0 | 84.43 Neigh | 0.0078578 | 0.0078578 | 0.0078578 | 0.0 | 4.45 Comm | 0.0052116 | 0.0052116 | 0.0052116 | 0.0 | 2.95 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.02 Modify | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.08 Other | | 0.01422 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 561434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561434 -524.79625 -524.79625 -180.65786 -255.72234 -310.37015 24.118912 -524.79625 0 561500 -524.79679 -524.79679 -1.0989375 -0.1340871 -0.97594451 -2.1867807 -524.79679 0 561600 -524.79679 -524.79679 0.39794108 0.22135193 0.5385032 0.4339681 -524.79679 0 561700 -524.79679 -524.79679 0.0064001237 0.0074532421 0.0086313925 0.0031157364 -524.79679 0 561719 -524.79679 -524.79679 3.9131322e-05 -0.00034804306 -5.7597238e-05 0.00052303427 -524.79679 0 Loop time of 0.241555 on 1 procs for 285 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.796249583 -524.796794421 -524.796794421 Force two-norm initial, final = 0.346274 5.58044e-07 Force max component initial, final = 0.246483 4.15308e-07 Final line search alpha, max atom move = 1 4.15308e-07 Iterations, force evaluations = 285 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20674 | 0.20674 | 0.20674 | 0.0 | 85.59 Neigh | 0.0078497 | 0.0078497 | 0.0078497 | 0.0 | 3.25 Comm | 0.0069857 | 0.0069857 | 0.0069857 | 0.0 | 2.89 Output | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.01 Modify | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.08 Other | | 0.01976 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 561719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561719 -524.84138 -524.84138 -143.54232 4.1311446 -356.82724 -77.930878 -524.84138 0 561800 -524.84191 -524.84191 -0.68303977 -0.93934648 -0.79656885 -0.31320398 -524.84191 0 561900 -524.84191 -524.84191 -0.48759898 -0.69252191 1.002817 -1.7730921 -524.84191 0 562000 -524.84191 -524.84191 -0.043594597 -0.13384744 -0.02507156 0.028135213 -524.84191 0 562100 -524.84191 -524.84191 0.053878857 0.068049705 0.21414801 -0.12056114 -524.84191 0 562200 -524.84191 -524.84191 1.6693901e-05 6.4806111e-05 7.4389692e-05 -8.9114099e-05 -524.84191 0 562204 -524.84191 -524.84191 2.0143582e-05 -0.00026275822 0.00021214545 0.00011104352 -524.84191 0 Loop time of 0.401025 on 1 procs for 485 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.841384024 -524.841906813 -524.841906813 Force two-norm initial, final = 0.316026 3.50348e-07 Force max component initial, final = 0.283341 2.08617e-07 Final line search alpha, max atom move = 1 2.08617e-07 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35093 | 0.35093 | 0.35093 | 0.0 | 87.51 Neigh | 0.0054514 | 0.0054514 | 0.0054514 | 0.0 | 1.36 Comm | 0.011235 | 0.011235 | 0.011235 | 0.0 | 2.80 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.01 Modify | 0.00032568 | 0.00032568 | 0.00032568 | 0.0 | 0.08 Other | | 0.03303 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 562204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562204 -524.88411 -524.88411 -95.138086 240.47084 -383.7477 -142.13739 -524.88411 0 562300 -524.88451 -524.88451 1.2520249 1.4456542 1.6472637 0.66315672 -524.88451 0 562400 -524.88451 -524.88451 0.02564683 -0.02159788 0.10224088 -0.0037025155 -524.88451 0 562500 -524.88451 -524.88451 7.1061364e-05 -6.0147165e-05 0.00013104333 0.00014228792 -524.88451 0 562565 -524.88451 -524.88451 2.5152239e-05 6.1962421e-05 6.1129447e-05 -4.763515e-05 -524.88451 0 Loop time of 0.306093 on 1 procs for 361 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 = -524.884107063 -524.884505493 -524.884505493 Force two-norm initial, final = 0.390345 7.90349e-08 Force max component initial, final = 0.304685 4.91865e-08 Final line search alpha, max atom move = 1 4.91865e-08 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26293 | 0.26293 | 0.26293 | 0.0 | 85.90 Neigh | 0.0093396 | 0.0093396 | 0.0093396 | 0.0 | 3.05 Comm | 0.0086868 | 0.0086868 | 0.0086868 | 0.0 | 2.84 Output | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.01 Modify | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.09 Other | | 0.02483 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 562565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562565 -524.91291 -524.91291 -51.270211 371.87642 -391.46201 -134.22504 -524.91291 0 562600 -524.91311 -524.91311 6.3746008 5.4118783 4.6052507 9.1066733 -524.91311 0 562700 -524.91313 -524.91313 0.38512835 0.71053701 0.17327961 0.27156842 -524.91313 0 562800 -524.91313 -524.91313 0.028931641 0.030912015 0.027121899 0.028761009 -524.91313 0 562900 -524.91313 -524.91313 0.0010610472 -0.0059903308 0.0077758358 0.0013976365 -524.91313 0 563000 -524.91313 -524.91313 -1.5386659e-05 -6.798903e-05 0.00012908754 -0.00010725849 -524.91313 0 563053 -524.91313 -524.91313 -4.3291596e-07 -5.0879842e-07 -3.5444658e-07 -4.3550289e-07 -524.91313 0 Loop time of 0.412258 on 1 procs for 488 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.912914628 -524.913125157 -524.913125157 Force two-norm initial, final = 0.44625 6.25129e-10 Force max component initial, final = 0.310788 4.03852e-10 Final line search alpha, max atom move = 1 4.03852e-10 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35362 | 0.35362 | 0.35362 | 0.0 | 85.78 Neigh | 0.013238 | 0.013238 | 0.013238 | 0.0 | 3.21 Comm | 0.011808 | 0.011808 | 0.011808 | 0.0 | 2.86 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00034451 | 0.00034451 | 0.00034451 | 0.0 | 0.08 Other | | 0.03318 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 563053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563053 -524.91796 -524.91796 -1.6463444 411.48409 -375.81059 -40.61254 -524.91796 0 563100 -524.91803 -524.91803 1.010141 2.1835156 2.5585888 -1.7116815 -524.91803 0 563200 -524.91803 -524.91803 0.013117564 0.018456707 0.0013402096 0.019555777 -524.91803 0 563201 -524.91803 -524.91803 -0.086649676 -0.079149648 -0.11675343 -0.064045949 -524.91803 0 Loop time of 0.120701 on 1 procs for 148 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 = -524.917964926 -524.91802967 -524.91802967 Force two-norm initial, final = 0.44369 0.000130037 Force max component initial, final = 0.326671 9.27053e-05 Final line search alpha, max atom move = 1 9.27053e-05 Iterations, force evaluations = 148 296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10641 | 0.10641 | 0.10641 | 0.0 | 88.16 Neigh | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.64 Comm | 0.0033157 | 0.0033157 | 0.0033157 | 0.0 | 2.75 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.02 Modify | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.10 Other | | 0.01006 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 2 Dangerous builds = 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 : 563201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563201 -524.89307 -524.89307 44.396755 384.7987 -334.78758 83.179148 -524.89307 0 563300 -524.89323 -524.89323 -0.62446915 -1.7007397 -0.015460676 -0.15720708 -524.89323 0 563400 -524.89323 -524.89323 -0.2311062 -0.54837057 -0.12028257 -0.024665445 -524.89323 0 563500 -524.89323 -524.89323 -0.0088665721 -0.016733281 -0.0092028766 -0.00066355839 -524.89323 0 563600 -524.89323 -524.89323 -0.00059028799 -0.0005334159 -0.00049352811 -0.00074391995 -524.89323 0 563700 -524.89323 -524.89323 1.7417659e-07 1.9378963e-07 2.090879e-07 1.1965224e-07 -524.89323 0 563705 -524.89323 -524.89323 -5.5486602e-08 -4.0432133e-08 -5.8489084e-08 -6.7538589e-08 -524.89323 0 Loop time of 0.410531 on 1 procs for 504 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 = -524.893074102 -524.893233633 -524.893233633 Force two-norm initial, final = 0.414132 1.22858e-10 Force max component initial, final = 0.305485 5.36179e-11 Final line search alpha, max atom move = 1 5.36179e-11 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3615 | 0.3615 | 0.3615 | 0.0 | 88.06 Neigh | 0.0030348 | 0.0030348 | 0.0030348 | 0.0 | 0.74 Comm | 0.01141 | 0.01141 | 0.01141 | 0.0 | 2.78 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.08 Other | | 0.03418 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 563705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563705 -524.83667 -524.83667 92.319447 330.6392 -265.93228 212.25143 -524.83667 0 563800 -524.83732 -524.83732 -12.666015 -20.045153 -15.575035 -2.3778571 -524.83732 0 563900 -524.83733 -524.83733 0.04743624 -1.4177199 1.6754911 -0.11546249 -524.83733 0 564000 -524.83733 -524.83733 -0.07552207 -0.20131383 -0.075395226 0.050142842 -524.83733 0 564100 -524.83733 -524.83733 -0.0011067414 0.00089398663 0.0027449659 -0.0069591766 -524.83733 0 564133 -524.83733 -524.83733 0.00056494513 0.0040838755 -0.0067935419 0.0044045018 -524.83733 0 Loop time of 0.371057 on 1 procs for 428 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 = -524.836668371 -524.837325251 -524.837325251 Force two-norm initial, final = 0.398472 7.55133e-06 Force max component initial, final = 0.262498 5.39464e-06 Final line search alpha, max atom move = 1 5.39464e-06 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30847 | 0.30847 | 0.30847 | 0.0 | 83.13 Neigh | 0.021656 | 0.021656 | 0.021656 | 0.0 | 5.84 Comm | 0.011176 | 0.011176 | 0.011176 | 0.0 | 3.01 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.01 Modify | 0.00032043 | 0.00032043 | 0.00032043 | 0.0 | 0.09 Other | | 0.02938 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 564133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564133 -524.75136 -524.75136 161.92181 287.8626 -168.1964 366.09923 -524.75136 0 564200 -524.75302 -524.75302 19.266144 31.676523 24.616216 1.5056928 -524.75302 0 564300 -524.75305 -524.75305 1.509019 2.4707139 0.39193964 1.6644035 -524.75305 0 564400 -524.75305 -524.75305 0.029360754 0.03724357 -0.020405714 0.071244407 -524.75305 0 564450 -524.75305 -524.75305 0.0080593309 -7.7397466e-05 0.026934897 -0.0026795066 -524.75305 0 Loop time of 0.279615 on 1 procs for 317 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.751364296 -524.753048842 -524.753048842 Force two-norm initial, final = 0.444458 2.85323e-05 Force max component initial, final = 0.290676 2.13911e-05 Final line search alpha, max atom move = 1 2.13911e-05 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22872 | 0.22872 | 0.22872 | 0.0 | 81.80 Neigh | 0.020001 | 0.020001 | 0.020001 | 0.0 | 7.15 Comm | 0.0086384 | 0.0086384 | 0.0086384 | 0.0 | 3.09 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.01 Modify | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.08 Other | | 0.02198 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 564450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564450 -524.6437 -524.6437 260.80641 269.47343 -52.206979 565.15277 -524.6437 0 564500 -524.64687 -524.64687 13.269579 47.871661 74.099897 -82.162819 -524.64687 0 564600 -524.64696 -524.64696 20.141191 30.910509 9.6720972 19.840968 -524.64696 0 564700 -524.64697 -524.64697 -0.61242949 1.4293132 -1.0364241 -2.2301776 -524.64697 0 564800 -524.64697 -524.64697 -0.082219931 -0.055662274 0.0023072415 -0.19330476 -524.64697 0 564900 -524.64697 -524.64697 -0.23823597 -0.19059871 -0.29370765 -0.23040153 -524.64697 0 564910 -524.64697 -524.64697 -0.034176667 -0.08668919 -0.031687907 0.015847097 -524.64697 0 Loop time of 0.4093 on 1 procs for 460 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.643702712 -524.646967092 -524.646967092 Force two-norm initial, final = 0.572688 9.0388e-05 Force max component initial, final = 0.448797 6.8858e-05 Final line search alpha, max atom move = 1 6.8858e-05 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33247 | 0.33247 | 0.33247 | 0.0 | 81.23 Neigh | 0.031512 | 0.031512 | 0.031512 | 0.0 | 7.70 Comm | 0.012774 | 0.012774 | 0.012774 | 0.0 | 3.12 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.08 Other | | 0.03214 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 564910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564910 -524.52253 -524.52253 323.80746 198.00648 22.916639 750.49926 -524.52253 0 565000 -524.5274 -524.5274 13.923397 7.6252882 21.213268 12.931634 -524.5274 0 565100 -524.52741 -524.52741 -1.8526099 -0.47124343 -3.7093545 -1.3772319 -524.52741 0 565200 -524.52741 -524.52741 -0.9169858 4.0503201 -1.0441759 -5.7571016 -524.52741 0 565300 -524.52741 -524.52741 -0.82374156 -0.8752687 -0.98698716 -0.6089688 -524.52741 0 565400 -524.52741 -524.52741 -0.00071817323 0.0051075817 0.0062586259 -0.013520727 -524.52741 0 565442 -524.52741 -524.52741 -0.00086452639 -0.00099990942 -0.00058571125 -0.0010079585 -524.52741 0 Loop time of 0.460414 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 = -524.522526858 -524.527412961 -524.527412961 Force two-norm initial, final = 0.701863 1.45996e-06 Force max component initial, final = 0.596153 8.00675e-07 Final line search alpha, max atom move = 1 8.00675e-07 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38265 | 0.38265 | 0.38265 | 0.0 | 83.11 Neigh | 0.027182 | 0.027182 | 0.027182 | 0.0 | 5.90 Comm | 0.013926 | 0.013926 | 0.013926 | 0.0 | 3.02 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.09 Other | | 0.03621 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 71 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 565442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565442 -524.39491 -524.39491 328.72664 51.312098 54.503475 880.36434 -524.39491 0 565500 -524.40058 -524.40058 18.363215 -6.6326287 30.626334 31.095938 -524.40058 0 565600 -524.40073 -524.40073 -4.4952735 -3.6852985 -2.050082 -7.7504401 -524.40073 0 565700 -524.40073 -524.40073 -1.4804592 -1.7046971 -0.9748979 -1.7617826 -524.40073 0 565800 -524.40073 -524.40073 0.15663923 0.030059074 -1.0311446 1.4710032 -524.40073 0 565900 -524.40073 -524.40073 1.0046034 0.51931031 1.4030293 1.0914704 -524.40073 0 566000 -524.40073 -524.40073 0.0085628866 0.017451215 -0.010308387 0.018545832 -524.40073 0 566100 -524.40073 -524.40073 0.013825018 0.037698913 0.0065865368 -0.0028103963 -524.40073 0 566104 -524.40073 -524.40073 0.0090866127 -0.020456197 0.028395213 0.019320821 -524.40073 0 Loop time of 0.578673 on 1 procs for 662 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 = -524.394914967 -524.400728731 -524.400728731 Force two-norm initial, final = 0.789025 3.21283e-05 Force max component initial, final = 0.699568 2.25717e-05 Final line search alpha, max atom move = 1 2.25717e-05 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47799 | 0.47799 | 0.47799 | 0.0 | 82.60 Neigh | 0.037338 | 0.037338 | 0.037338 | 0.0 | 6.45 Comm | 0.017545 | 0.017545 | 0.017545 | 0.0 | 3.03 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.08 Other | | 0.04524 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 566104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566104 -524.26606 -524.26606 268.9011 -139.93482 44.985094 901.65302 -524.26606 0 566200 -524.27227 -524.27227 -2.6362562 -6.7078035 -5.9641786 4.7632133 -524.27227 0 566300 -524.27228 -524.27228 -1.7237871 -6.0404535 1.6233279 -0.7542357 -524.27228 0 566400 -524.27229 -524.27229 3.0412744 -0.18003587 5.671913 3.631946 -524.27229 0 566500 -524.27229 -524.27229 -0.89824492 -0.34824189 -1.4799024 -0.86659046 -524.27229 0 566600 -524.27229 -524.27229 -0.086837329 -0.046882139 -0.087954853 -0.125675 -524.27229 0 566700 -524.27229 -524.27229 -0.0047169173 0.045944321 -0.051368407 -0.0087266651 -524.27229 0 566709 -524.27229 -524.27229 0.01122892 -0.024246653 0.060181345 -0.0022479327 -524.27229 0 Loop time of 0.520601 on 1 procs for 605 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.266058076 -524.272287448 -524.272287448 Force two-norm initial, final = 0.811759 5.44905e-05 Force max component initial, final = 0.716776 4.78574e-05 Final line search alpha, max atom move = 1 4.78574e-05 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43842 | 0.43842 | 0.43842 | 0.0 | 84.21 Neigh | 0.025281 | 0.025281 | 0.025281 | 0.0 | 4.86 Comm | 0.015368 | 0.015368 | 0.015368 | 0.0 | 2.95 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 0.09 Other | | 0.041 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 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 : 566709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566709 -524.13909 -524.13909 240.59873 -267.21385 75.67949 913.33056 -524.13909 0 566800 -524.14496 -524.14496 16.364303 47.340139 5.5370385 -3.7842695 -524.14496 0 566900 -524.14498 -524.14498 -3.9688872 -6.6458575 -0.28749956 -4.9733045 -524.14498 0 567000 -524.14498 -524.14498 0.10565188 -0.25968346 0.75197586 -0.17533675 -524.14498 0 567100 -524.14498 -524.14498 0.033523142 0.0013696391 0.024435037 0.074764751 -524.14498 0 567101 -524.14498 -524.14498 -0.014186909 -0.024523264 -0.01961266 0.0015751957 -524.14498 0 Loop time of 0.352891 on 1 procs for 392 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.139093514 -524.14498209 -524.14498209 Force two-norm initial, final = 0.8354 2.96966e-05 Force max component initial, final = 0.726366 1.95145e-05 Final line search alpha, max atom move = 1 1.95145e-05 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28826 | 0.28826 | 0.28826 | 0.0 | 81.68 Neigh | 0.026932 | 0.026932 | 0.026932 | 0.0 | 7.63 Comm | 0.010643 | 0.010643 | 0.010643 | 0.0 | 3.02 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.01 Modify | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.07 Other | | 0.02675 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 69 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 : 567101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567101 -524.13074 -524.13074 -31.772395 -13.105869 -153.73882 71.527506 -524.13074 0 567200 -524.13077 -524.13077 -0.19052157 0.01701005 -0.26260609 -0.32596867 -524.13077 0 567300 -524.13077 -524.13077 0.00055941738 0.008282525 0.044520445 -0.051124717 -524.13077 0 567373 -524.13077 -524.13077 0.0090649689 0.013070594 0.01792293 -0.0037986172 -524.13077 0 Loop time of 0.227334 on 1 procs for 272 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 = -524.130742044 -524.130768948 -524.130768948 Force two-norm initial, final = 0.136615 2.0138e-05 Force max component initial, final = 0.122317 1.42605e-05 Final line search alpha, max atom move = 1 1.42605e-05 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20077 | 0.20077 | 0.20077 | 0.0 | 88.32 Neigh | 0.001579 | 0.001579 | 0.001579 | 0.0 | 0.69 Comm | 0.0061772 | 0.0061772 | 0.0061772 | 0.0 | 2.72 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.01 Modify | 0.00031853 | 0.00031853 | 0.00031853 | 0.0 | 0.14 Other | | 0.01846 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 567373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567373 -524.00212 -524.00212 271.06877 -237.24442 147.66884 902.78188 -524.00212 0 567400 -524.00723 -524.00723 47.626257 -157.13935 242.89695 57.121179 -524.00723 0 567500 -524.00791 -524.00791 -22.984716 1.9646653 -51.499756 -19.419057 -524.00791 0 567600 -524.00795 -524.00795 10.785468 15.774758 4.6928788 11.888766 -524.00795 0 567700 -524.00796 -524.00796 2.9177977 1.3907529 4.5008216 2.8618187 -524.00796 0 567800 -524.00796 -524.00796 0.01410683 -0.063926933 0.078446977 0.027800446 -524.00796 0 567900 -524.00796 -524.00796 0.0070480676 0.0069928593 0.0095328964 0.0046184469 -524.00796 0 568000 -524.00796 -524.00796 0.00025342156 -0.00024353098 -0.00069853271 0.0017023284 -524.00796 0 568060 -524.00796 -524.00796 0.00014882839 0.00023089139 0.000388087 -0.00017249323 -524.00796 0 Loop time of 0.635443 on 1 procs for 687 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.002120764 -524.007956512 -524.007956512 Force two-norm initial, final = 0.824296 3.86345e-07 Force max component initial, final = 0.718268 3.08868e-07 Final line search alpha, max atom move = 1 3.08868e-07 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50461 | 0.50461 | 0.50461 | 0.0 | 79.41 Neigh | 0.063289 | 0.063289 | 0.063289 | 0.0 | 9.96 Comm | 0.019932 | 0.019932 | 0.019932 | 0.0 | 3.14 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.08 Other | | 0.04704 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 162 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 : 568060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568060 -523.8921 -523.8921 298.26973 -152.0923 190.55961 856.34188 -523.8921 0 568100 -523.89699 -523.89699 14.43494 37.126718 57.936442 -51.758339 -523.89699 0 568200 -523.89735 -523.89735 2.0024493 1.5955541 2.3720853 2.0397086 -523.89735 0 568300 -523.89735 -523.89735 -0.61771799 -0.81898808 -0.28564893 -0.74851697 -523.89735 0 568391 -523.89735 -523.89735 0.019851148 0.0050675162 0.027297665 0.027188261 -523.89735 0 Loop time of 0.306696 on 1 procs for 331 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 = -523.892104063 -523.89734728 -523.89734728 Force two-norm initial, final = 0.77396 3.38889e-05 Force max component initial, final = 0.681633 2.17363e-05 Final line search alpha, max atom move = 1 2.17363e-05 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24425 | 0.24425 | 0.24425 | 0.0 | 79.64 Neigh | 0.029693 | 0.029693 | 0.029693 | 0.0 | 9.68 Comm | 0.0096259 | 0.0096259 | 0.0096259 | 0.0 | 3.14 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.01 Modify | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.08 Other | | 0.02286 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 76 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 568391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568391 -523.79874 -523.79874 312.1434 -19.697843 178.48221 777.64582 -523.79874 0 568400 -523.80173 -523.80173 -284.02469 65.159833 -556.30765 -360.92625 -523.80173 0 568500 -523.80309 -523.80309 -1.5094749 -9.3026918 -3.2079585 7.9822257 -523.80309 0 568600 -523.80312 -523.80312 -2.5241513 -2.7250582 -4.0700581 -0.77733772 -523.80312 0 568700 -523.80312 -523.80312 -1.8493341 -2.7530521 -2.078033 -0.71691723 -523.80312 0 568800 -523.80312 -523.80312 0.83962874 0.85397083 1.1847268 0.48018857 -523.80312 0 568900 -523.80312 -523.80312 0.010998053 0.014081344 0.009049502 0.0098633123 -523.80312 0 569000 -523.80312 -523.80312 0.0012417107 -0.0017260118 0.0047598054 0.00069133843 -523.80312 0 569035 -523.80312 -523.80312 -0.0011741694 -0.0013489885 -0.0013363396 -0.00083718017 -523.80312 0 Loop time of 0.570849 on 1 procs for 644 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.798735143 -523.803122915 -523.803122915 Force two-norm initial, final = 0.692436 1.66307e-06 Force max component initial, final = 0.619296 1.07489e-06 Final line search alpha, max atom move = 1 1.07489e-06 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47273 | 0.47273 | 0.47273 | 0.0 | 82.81 Neigh | 0.035711 | 0.035711 | 0.035711 | 0.0 | 6.26 Comm | 0.017265 | 0.017265 | 0.017265 | 0.0 | 3.02 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.08 Other | | 0.0446 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 569035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569035 -523.72522 -523.72522 331.4405 165.30802 136.29099 692.72249 -523.72522 0 569100 -523.72862 -523.72862 -10.25741 -2.6121529 -14.126028 -14.034048 -523.72862 0 569200 -523.72878 -523.72878 1.9024711 -7.1093667 6.8985524 5.9182277 -523.72878 0 569300 -523.72878 -523.72878 -0.10104675 1.1789115 -1.1359661 -0.34608561 -523.72878 0 569400 -523.72878 -523.72878 0.0015212341 0.058726806 0.04603507 -0.10019817 -523.72878 0 569500 -523.72878 -523.72878 0.045112675 0.21885716 0.082073732 -0.16559287 -523.72878 0 569600 -523.72878 -523.72878 0.060628243 0.052246848 -0.038958264 0.16859614 -523.72878 0 569700 -523.72878 -523.72878 0.046782455 0.015149074 0.027506004 0.097692287 -523.72878 0 569731 -523.72878 -523.72878 -0.018471847 -0.049183259 0.017569272 -0.023801554 -523.72878 0 Loop time of 0.609166 on 1 procs for 696 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.725215168 -523.728784412 -523.728784412 Force two-norm initial, final = 0.623804 5.30459e-05 Force max component initial, final = 0.551941 3.92064e-05 Final line search alpha, max atom move = 1 3.92064e-05 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51456 | 0.51456 | 0.51456 | 0.0 | 84.47 Neigh | 0.027781 | 0.027781 | 0.027781 | 0.0 | 4.56 Comm | 0.017886 | 0.017886 | 0.017886 | 0.0 | 2.94 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.01 Modify | 0.00055814 | 0.00055814 | 0.00055814 | 0.0 | 0.09 Other | | 0.0483 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 569731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569731 -523.67458 -523.67458 348.17299 342.9146 97.846265 603.75811 -523.67458 0 569800 -523.67724 -523.67724 36.115806 84.846479 -14.02545 37.526389 -523.67724 0 569900 -523.67734 -523.67734 2.9971196 10.198251 7.3032756 -8.5101673 -523.67734 0 570000 -523.67734 -523.67734 -0.36650011 3.1722463 -3.8055563 -0.4661903 -523.67734 0 570100 -523.67734 -523.67734 -0.065174368 -0.31417289 0.032340168 0.086309615 -523.67734 0 570200 -523.67734 -523.67734 0.093489014 0.079426258 0.091782063 0.10925872 -523.67734 0 570240 -523.67734 -523.67734 -0.01297818 -0.023056553 0.0093095626 -0.025187548 -523.67734 0 Loop time of 0.454153 on 1 procs for 509 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 = -523.674577769 -523.677339723 -523.677339723 Force two-norm initial, final = 0.591282 2.96736e-05 Force max component initial, final = 0.481305 2.0081e-05 Final line search alpha, max atom move = 1 2.0081e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37305 | 0.37305 | 0.37305 | 0.0 | 82.14 Neigh | 0.032192 | 0.032192 | 0.032192 | 0.0 | 7.09 Comm | 0.013737 | 0.013737 | 0.013737 | 0.0 | 3.02 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.08 Other | | 0.03477 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 570240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570240 -523.64606 -523.64606 222.98847 229.07811 24.884526 415.00278 -523.64606 0 570300 -523.64728 -523.64728 -37.283078 -53.364324 -35.697233 -22.787676 -523.64728 0 570400 -523.64737 -523.64737 -0.54014723 0.27316552 -1.2845083 -0.60909888 -523.64737 0 570500 -523.64737 -523.64737 -0.9820606 -2.5866047 -0.50712372 0.14754659 -523.64737 0 570600 -523.64737 -523.64737 -0.042940707 -0.06801746 -0.014559924 -0.046244736 -523.64737 0 570690 -523.64737 -523.64737 -6.9916489e-05 -0.0013231635 0.00087796495 0.00023544907 -523.64737 0 Loop time of 0.404429 on 1 procs for 450 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.646055499 -523.647369876 -523.647369876 Force two-norm initial, final = 0.398889 1.66367e-06 Force max component initial, final = 0.331004 1.05566e-06 Final line search alpha, max atom move = 1 1.05566e-06 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33166 | 0.33166 | 0.33166 | 0.0 | 82.01 Neigh | 0.029041 | 0.029041 | 0.029041 | 0.0 | 7.18 Comm | 0.012248 | 0.012248 | 0.012248 | 0.0 | 3.03 Output | 4.9591e-05 | 4.9591e-05 | 4.9591e-05 | 0.0 | 0.01 Modify | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.08 Other | | 0.0311 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 570690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570690 -523.63163 -523.63163 58.946001 -1.4660004 -20.91654 199.22054 -523.63163 0 570700 -523.63179 -523.63179 -6.3906854 -4.7396946 0.39191249 -14.824274 -523.63179 0 570800 -523.63193 -523.63193 -2.0321241 -5.4547887 -0.25405797 -0.38752573 -523.63193 0 570900 -523.63193 -523.63193 -0.54545609 -0.48485387 -0.17016222 -0.98135219 -523.63193 0 571000 -523.63193 -523.63193 -0.58665452 -0.42685168 -1.3417631 0.0086511672 -523.63193 0 571081 -523.63193 -523.63193 -0.039629251 -0.053075816 -0.039774601 -0.026037336 -523.63193 0 Loop time of 0.353966 on 1 procs for 391 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 = -523.631627791 -523.631932814 -523.631932814 Force two-norm initial, final = 0.169662 9.27585e-05 Force max component initial, final = 0.158954 4.2355e-05 Final line search alpha, max atom move = 1 4.2355e-05 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28702 | 0.28702 | 0.28702 | 0.0 | 81.09 Neigh | 0.029079 | 0.029079 | 0.029079 | 0.0 | 8.22 Comm | 0.010893 | 0.010893 | 0.010893 | 0.0 | 3.08 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.08 Other | | 0.02664 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 571081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571081 -523.62849 -523.62849 16.214483 21.063727 -27.875466 55.455187 -523.62849 0 571100 -523.6285 -523.6285 -2.8870045 -17.345799 12.303535 -3.6187494 -523.6285 0 571200 -523.62851 -523.62851 -0.078677359 0.47251808 -1.6895695 0.98101933 -523.62851 0 571241 -523.62851 -523.62851 -0.0093331453 0.12229151 -0.013072688 -0.13721826 -523.62851 0 Loop time of 0.134896 on 1 procs for 160 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 = -523.628491715 -523.628511945 -523.628511945 Force two-norm initial, final = 0.0539191 0.000162757 Force max component initial, final = 0.0442535 0.0001095 Final line search alpha, max atom move = 1 0.0001095 Iterations, force evaluations = 160 320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11869 | 0.11869 | 0.11869 | 0.0 | 87.98 Neigh | 0.00158 | 0.00158 | 0.00158 | 0.0 | 1.17 Comm | 0.0036416 | 0.0036416 | 0.0036416 | 0.0 | 2.70 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.02 Modify | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.09 Other | | 0.01084 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 571241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571241 -523.63683 -523.63683 -33.739886 50.086958 -32.128742 -119.17787 -523.63683 0 571300 -523.63691 -523.63691 -14.454612 -17.737303 -6.3781246 -19.248409 -523.63691 0 571400 -523.63693 -523.63693 0.7472702 1.4344468 0.16286116 0.64450262 -523.63693 0 571500 -523.63693 -523.63693 0.5635542 0.1652736 0.76251319 0.76287582 -523.63693 0 571600 -523.63693 -523.63693 0.047649816 0.2654116 0.13996042 -0.26242257 -523.63693 0 571630 -523.63693 -523.63693 0.0040851338 0.0011398367 0.006474891 0.0046406736 -523.63693 0 Loop time of 0.343789 on 1 procs for 389 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.636829008 -523.636928217 -523.636928217 Force two-norm initial, final = 0.110626 1.09503e-05 Force max component initial, final = 0.0951084 5.16681e-06 Final line search alpha, max atom move = 1 5.16681e-06 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28792 | 0.28792 | 0.28792 | 0.0 | 83.75 Neigh | 0.01892 | 0.01892 | 0.01892 | 0.0 | 5.50 Comm | 0.010091 | 0.010091 | 0.010091 | 0.0 | 2.94 Output | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.01 Modify | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.09 Other | | 0.02652 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 571630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571630 -523.65692 -523.65692 -125.8596 10.210599 -44.528039 -343.26135 -523.65692 0 571700 -523.65759 -523.65759 -1.4956074 -3.9528566 1.0772376 -1.6112032 -523.65759 0 571800 -523.65763 -523.65763 -1.4209998 0.44515958 -6.6127483 1.9045894 -523.65763 0 571900 -523.65763 -523.65763 2.1263674 3.4717644 0.81051978 2.0968181 -523.65763 0 572000 -523.65763 -523.65763 -0.033267993 -0.094379458 -0.22345274 0.21802822 -523.65763 0 572100 -523.65764 -523.65764 0.083567322 0.095192082 0.060333192 0.095176693 -523.65764 0 572200 -523.65764 -523.65764 -0.046045613 -0.058912825 -0.04728647 -0.031937543 -523.65764 0 572244 -523.65764 -523.65764 -6.9620377e-05 -0.00074451375 -0.0002867599 0.00082241251 -523.65764 0 Loop time of 0.538425 on 1 procs for 614 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 = -523.656920108 -523.657635042 -523.657635042 Force two-norm initial, final = 0.288065 2.17452e-06 Force max component initial, final = 0.273911 6.5627e-07 Final line search alpha, max atom move = 1 6.5627e-07 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45503 | 0.45503 | 0.45503 | 0.0 | 84.51 Neigh | 0.02547 | 0.02547 | 0.02547 | 0.0 | 4.73 Comm | 0.015527 | 0.015527 | 0.015527 | 0.0 | 2.88 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.01 Modify | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 0.08 Other | | 0.04188 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 572244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572244 -523.69347 -523.69347 -350.86445 -281.27555 -99.933873 -671.38393 -523.69347 0 572300 -523.69564 -523.69564 -81.654228 -91.019356 -32.869371 -121.07396 -523.69564 0 572400 -523.69597 -523.69597 -2.3635046 -0.8850867 -4.5093517 -1.6960755 -523.69597 0 572500 -523.69598 -523.69598 -2.8985524 -3.2060928 -2.3805169 -3.1090476 -523.69598 0 572600 -523.69598 -523.69598 9.1135466 16.625714 2.5126979 8.2022284 -523.69598 0 572700 -523.69598 -523.69598 0.18285704 0.33364413 -0.053310474 0.26823746 -523.69598 0 572800 -523.69598 -523.69598 0.0058087744 0.088786845 0.0037287361 -0.075089258 -523.69598 0 572900 -523.69598 -523.69598 0.13452565 0.098370899 0.18917682 0.11602923 -523.69598 0 572925 -523.69598 -523.69598 9.8876795e-06 -0.0073939115 0.009526853 -0.0021032785 -523.69598 0 Loop time of 0.629527 on 1 procs for 681 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 = -523.693472348 -523.69597921 -523.69597921 Force two-norm initial, final = 0.607078 2.54111e-05 Force max component initial, final = 0.535609 7.59633e-06 Final line search alpha, max atom move = 1 7.59633e-06 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50557 | 0.50557 | 0.50557 | 0.0 | 80.31 Neigh | 0.05632 | 0.05632 | 0.05632 | 0.0 | 8.95 Comm | 0.019579 | 0.019579 | 0.019579 | 0.0 | 3.11 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.08 Other | | 0.04744 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 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 : 572925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572925 -523.75407 -523.75407 -449.61255 -292.91985 -164.28503 -891.63276 -523.75407 0 573000 -523.75784 -523.75784 28.552686 19.955349 39.778829 25.923879 -523.75784 0 573100 -523.75809 -523.75809 -1.081702 -5.7419919 3.2213159 -0.72443006 -523.75809 0 573200 -523.75809 -523.75809 -0.2609267 -0.10747947 -0.19004767 -0.48525295 -523.75809 0 573300 -523.75809 -523.75809 0.0053732324 0.12560393 -0.11392418 0.0044399431 -523.75809 0 573381 -523.75809 -523.75809 0.0065230141 0.0016348482 0.0024943199 0.015439874 -523.75809 0 Loop time of 0.406312 on 1 procs for 456 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 = -523.754066561 -523.75808884 -523.75808884 Force two-norm initial, final = 0.790034 1.3035e-05 Force max component initial, final = 0.710961 1.23102e-05 Final line search alpha, max atom move = 1 1.23102e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33807 | 0.33807 | 0.33807 | 0.0 | 83.20 Neigh | 0.0242 | 0.0242 | 0.0242 | 0.0 | 5.96 Comm | 0.01209 | 0.01209 | 0.01209 | 0.0 | 2.98 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.09 Other | | 0.03153 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 61 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 573381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573381 -523.83809 -523.83809 -447.23287 -112.36449 -199.15449 -1030.1796 -523.83809 0 573400 -523.84178 -523.84178 -230.82061 -269.18244 -171.28977 -251.98962 -523.84178 0 573500 -523.84301 -523.84301 20.956303 61.153942 25.607694 -23.892726 -523.84301 0 573600 -523.84302 -523.84302 0.37270393 -0.043299317 0.92708352 0.23432757 -523.84302 0 573700 -523.84302 -523.84302 0.13060133 -0.24704752 0.27869548 0.36015604 -523.84302 0 573800 -523.84302 -523.84302 -0.0098621617 -0.014495409 0.082557842 -0.097648918 -523.84302 0 573852 -523.84302 -523.84302 -0.00049555706 -0.0032620615 -0.0025989544 0.0043743448 -523.84302 0 Loop time of 0.430472 on 1 procs for 471 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.838089906 -523.843024686 -523.843024686 Force two-norm initial, final = 0.879528 8.90758e-06 Force max component initial, final = 0.820961 3.48578e-06 Final line search alpha, max atom move = 1 3.48578e-06 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34977 | 0.34977 | 0.34977 | 0.0 | 81.25 Neigh | 0.035112 | 0.035112 | 0.035112 | 0.0 | 8.16 Comm | 0.013005 | 0.013005 | 0.013005 | 0.0 | 3.02 Output | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.01 Modify | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.08 Other | | 0.03218 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 89 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 573852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573852 -523.94152 -523.94152 -459.8789 36.751063 -239.66344 -1176.7243 -523.94152 0 573900 -523.94685 -523.94685 107.07457 75.204967 99.859551 146.15919 -523.94685 0 574000 -523.9475 -523.9475 -2.5655955 -22.911383 8.9840818 6.2305143 -523.9475 0 574100 -523.94751 -523.94751 1.6215779 1.2696073 1.3051589 2.2899674 -523.94751 0 574200 -523.94751 -523.94751 -0.0039849603 0.18207656 -0.069707514 -0.12432393 -523.94751 0 574300 -523.94751 -523.94751 -0.010372614 0.028318584 -0.046008988 -0.013427438 -523.94751 0 574357 -523.94751 -523.94751 0.010377635 0.0071540494 0.013806905 0.01017195 -523.94751 0 Loop time of 0.467426 on 1 procs for 505 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 = -523.941522564 -523.947512059 -523.947512059 Force two-norm initial, final = 1.00222 1.48462e-05 Force max component initial, final = 0.93723 1.09924e-05 Final line search alpha, max atom move = 1 1.09924e-05 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37624 | 0.37624 | 0.37624 | 0.0 | 80.49 Neigh | 0.041952 | 0.041952 | 0.041952 | 0.0 | 8.98 Comm | 0.014312 | 0.014312 | 0.014312 | 0.0 | 3.06 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.01 Modify | 0.00039649 | 0.00039649 | 0.00039649 | 0.0 | 0.08 Other | | 0.03446 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 106 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 574357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574357 -524.06081 -524.06081 -474.52439 130.67001 -241.46435 -1312.7788 -524.06081 0 574400 -524.06733 -524.06733 -110.97983 -235.81957 -38.756449 -58.363457 -524.06733 0 574500 -524.06778 -524.06778 0.18088458 1.7018186 -2.0129966 0.8538317 -524.06778 0 574600 -524.06779 -524.06779 0.088039698 0.79145538 -0.12396339 -0.4033729 -524.06779 0 574700 -524.06779 -524.06779 0.0073761576 0.015238213 0.010943244 -0.0040529834 -524.06779 0 574786 -524.06779 -524.06779 0.0040951666 -0.0021364056 0.0069007531 0.0075211523 -524.06779 0 Loop time of 0.393651 on 1 procs for 429 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 = -524.060808502 -524.067792568 -524.067792568 Force two-norm initial, final = 1.11859 8.34595e-06 Force max component initial, final = 1.04504 5.98728e-06 Final line search alpha, max atom move = 1 5.98728e-06 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31848 | 0.31848 | 0.31848 | 0.0 | 80.90 Neigh | 0.033474 | 0.033474 | 0.033474 | 0.0 | 8.50 Comm | 0.012068 | 0.012068 | 0.012068 | 0.0 | 3.07 Output | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.01 Modify | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.08 Other | | 0.02928 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 85 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 574786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574786 -524.19128 -524.19128 -478.0922 176.44983 -191.59082 -1419.1356 -524.19128 0 574800 -524.19779 -524.19779 -95.971312 -24.472953 -108.74932 -154.69166 -524.19779 0 574900 -524.19903 -524.19903 -2.5183003 2.7916359 -0.72003455 -9.6265022 -524.19903 0 575000 -524.19907 -524.19907 -1.1582464 -9.3650962 0.27725873 5.6130981 -524.19907 0 575100 -524.19907 -524.19907 -0.32698251 -0.45828083 0.33317468 -0.85584139 -524.19907 0 575200 -524.19907 -524.19907 1.025393 1.9916686 0.72281585 0.36169462 -524.19907 0 575300 -524.19907 -524.19907 -0.00045081883 -0.0058599958 0.0021417811 0.0023657582 -524.19907 0 575366 -524.19907 -524.19907 -9.9172662e-06 0.00010764421 3.2751233e-05 -0.00017014725 -524.19907 0 Loop time of 0.523936 on 1 procs for 580 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.19127787 -524.199074709 -524.199074709 Force two-norm initial, final = 1.20317 2.21873e-07 Force max component initial, final = 1.12912 1.35384e-07 Final line search alpha, max atom move = 1 1.35384e-07 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43178 | 0.43178 | 0.43178 | 0.0 | 82.41 Neigh | 0.036361 | 0.036361 | 0.036361 | 0.0 | 6.94 Comm | 0.015575 | 0.015575 | 0.015575 | 0.0 | 2.97 Output | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.02 Modify | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.08 Other | | 0.0397 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 94 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 575366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575366 -524.32833 -524.32833 -562.4721 123.77929 -115.21941 -1695.9762 -524.32833 0 575400 -524.33733 -524.33733 -3.6389493 148.56584 -135.3738 -24.10889 -524.33733 0 575500 -524.33863 -524.33863 1.5298193 9.0517943 -7.1175836 2.6552472 -524.33863 0 575600 -524.33866 -524.33866 -0.95676729 -0.72683893 0.17981349 -2.3232764 -524.33866 0 575700 -524.33867 -524.33867 -2.7073091 3.1873394 -8.1543604 -3.1549061 -524.33867 0 575800 -524.33867 -524.33867 0.34451428 -0.49882351 0.83363218 0.69873417 -524.33867 0 575900 -524.33867 -524.33867 0.60022248 0.33543485 0.88936708 0.57586552 -524.33867 0 576000 -524.33867 -524.33867 0.0071352478 -0.001477585 0.098801022 -0.075917693 -524.33867 0 576100 -524.33867 -524.33867 0.0041084442 0.0013918873 0.005438457 0.0054949883 -524.33867 0 576102 -524.33867 -524.33867 -0.00041149622 0.0045263366 -0.056901119 0.051140293 -524.33867 0 Loop time of 0.659042 on 1 procs for 736 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.328326547 -524.338666613 -524.338666613 Force two-norm initial, final = 1.41033 6.11236e-05 Force max component initial, final = 1.34873 4.52265e-05 Final line search alpha, max atom move = 1 4.52265e-05 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54743 | 0.54743 | 0.54743 | 0.0 | 83.07 Neigh | 0.041282 | 0.041282 | 0.041282 | 0.0 | 6.26 Comm | 0.019416 | 0.019416 | 0.019416 | 0.0 | 2.95 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.08 Other | | 0.05029 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 107 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 : 576102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576102 -524.47551 -524.47551 -732.10019 -96.485326 -94.910484 -2004.9048 -524.47551 0 576200 -524.4882 -524.4882 -10.266409 -53.340516 32.057049 -9.5157614 -524.4882 0 576300 -524.48824 -524.48824 -3.0254587 0.77321732 -1.1067044 -8.7428891 -524.48824 0 576400 -524.48825 -524.48825 -1.2348198 0.75964302 0.80426105 -5.2683636 -524.48825 0 576500 -524.48825 -524.48825 1.6995509 2.1689008 1.5579235 1.3718284 -524.48825 0 576600 -524.48825 -524.48825 -0.21513959 -0.20283298 -0.14520244 -0.29738336 -524.48825 0 576700 -524.48825 -524.48825 -0.052029144 -0.06727768 0.063239016 -0.15204877 -524.48825 0 576800 -524.48825 -524.48825 -0.0041283248 -0.0037954039 -0.0040836466 -0.0045059238 -524.48825 0 576822 -524.48825 -524.48825 -0.00016483987 0.00031785932 0.00056356481 -0.0013759437 -524.48825 0 Loop time of 0.63782 on 1 procs for 720 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 = -524.475506724 -524.488247036 -524.488247036 Force two-norm initial, final = 1.65322 4.60241e-06 Force max component initial, final = 1.59342 1.38463e-06 Final line search alpha, max atom move = 1 1.38463e-06 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53528 | 0.53528 | 0.53528 | 0.0 | 83.92 Neigh | 0.034185 | 0.034185 | 0.034185 | 0.0 | 5.36 Comm | 0.018481 | 0.018481 | 0.018481 | 0.0 | 2.90 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.01 Modify | 0.00053573 | 0.00053573 | 0.00053573 | 0.0 | 0.08 Other | | 0.04925 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 576822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576822 -524.63329 -524.63329 -815.38087 -346.60751 -116.95763 -1982.5775 -524.63329 0 576900 -524.64499 -524.64499 4.6802339 60.797563 6.1025049 -52.859366 -524.64499 0 577000 -524.64542 -524.64542 0.86808643 2.187541 0.12637548 0.29034286 -524.64542 0 577100 -524.64542 -524.64542 2.6704959 5.3208942 1.6094184 1.0811752 -524.64542 0 577200 -524.64542 -524.64542 -0.82573773 -0.064760196 -1.9236116 -0.48884141 -524.64542 0 577300 -524.64542 -524.64542 -0.11258944 0.15875513 -0.42355792 -0.072965546 -524.64542 0 577400 -524.64542 -524.64542 -0.39935463 -0.21810182 -0.58204184 -0.39792023 -524.64542 0 577500 -524.64542 -524.64542 -0.33139449 -0.13581821 -0.36781946 -0.49054579 -524.64542 0 577600 -524.64542 -524.64542 -0.00028688138 -0.00086085039 0.0015877278 -0.0015875216 -524.64542 0 577700 -524.64542 -524.64542 -1.9775349e-05 -5.987038e-05 1.4340772e-05 -1.3796439e-05 -524.64542 0 577800 -524.64542 -524.64542 -1.1376047e-08 -9.1401969e-08 4.1470486e-08 1.5803342e-08 -524.64542 0 577815 -524.64542 -524.64542 2.4818009e-09 1.07011e-08 -2.6970965e-09 -5.586006e-10 -524.64542 0 Loop time of 0.877896 on 1 procs for 993 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 = -524.63329364 -524.645422495 -524.645422495 Force two-norm initial, final = 1.66037 2.20741e-11 Force max component initial, final = 1.5746 8.49289e-12 Final line search alpha, max atom move = 1 8.49289e-12 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73869 | 0.73869 | 0.73869 | 0.0 | 84.14 Neigh | 0.04382 | 0.04382 | 0.04382 | 0.0 | 4.99 Comm | 0.02572 | 0.02572 | 0.02572 | 0.0 | 2.93 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.09 Other | | 0.06879 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 112 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 577815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577815 -524.79046 -524.79046 -725.29885 -416.56865 -34.313347 -1725.0146 -524.79046 0 577900 -524.79931 -524.79931 3.8365615 0.10425883 -0.11861891 11.524044 -524.79931 0 578000 -524.79944 -524.79944 2.6799909 3.8448824 4.1486931 0.046397163 -524.79944 0 578100 -524.79945 -524.79945 0.5293063 1.0356533 0.23257947 0.31968612 -524.79945 0 578194 -524.79945 -524.79945 0.00063276648 0.0082708399 -0.007885634 0.0015130936 -524.79945 0 Loop time of 0.363075 on 1 procs for 379 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 = -524.790461971 -524.799445109 -524.799445109 Force two-norm initial, final = 1.46539 1.03852e-05 Force max component initial, final = 1.36912 6.56101e-06 Final line search alpha, max atom move = 1 6.56101e-06 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28251 | 0.28251 | 0.28251 | 0.0 | 77.81 Neigh | 0.041981 | 0.041981 | 0.041981 | 0.0 | 11.56 Comm | 0.011721 | 0.011721 | 0.011721 | 0.0 | 3.23 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.01 Modify | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.07 Other | | 0.02656 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 107 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 : 578194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578194 -524.9289 -524.9289 -535.98758 -391.05961 134.82958 -1351.7327 -524.9289 0 578200 -524.9325 -524.9325 91.614688 126.53966 40.930364 107.37404 -524.9325 0 578300 -524.93435 -524.93435 -7.1902681 20.237471 -25.190982 -16.617293 -524.93435 0 578400 -524.93436 -524.93436 4.8453069 5.3184261 7.7422229 1.4752717 -524.93436 0 578500 -524.93436 -524.93436 -0.77994751 0.70267093 -0.89126878 -2.1512447 -524.93436 0 578600 -524.93436 -524.93436 -0.22115885 -0.67349818 -0.77122933 0.78125096 -524.93436 0 578700 -524.93436 -524.93436 -0.0027740861 -0.013742036 0.0034594676 0.0019603097 -524.93436 0 578705 -524.93436 -524.93436 0.047336269 0.03934906 0.095239895 0.0074198513 -524.93436 0 Loop time of 0.464756 on 1 procs for 511 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.928899037 -524.934358548 -524.934358548 Force two-norm initial, final = 1.16856 8.40555e-05 Force max component initial, final = 1.0723 7.55169e-05 Final line search alpha, max atom move = 1 7.55169e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3804 | 0.3804 | 0.3804 | 0.0 | 81.85 Neigh | 0.034898 | 0.034898 | 0.034898 | 0.0 | 7.51 Comm | 0.013939 | 0.013939 | 0.013939 | 0.0 | 3.00 Output | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.02 Modify | 0.00035167 | 0.00035167 | 0.00035167 | 0.0 | 0.08 Other | | 0.03509 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19551 ave 19551 max 19551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19551 Ave neighs/atom = 168.543 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 578705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578705 -525.03405 -525.03405 -353.15356 -407.90612 296.38962 -947.94418 -525.03405 0 578800 -525.03675 -525.03675 -1.3795653 -3.2577386 0.22506702 -1.1060244 -525.03675 0 578900 -525.03676 -525.03676 -0.38839692 -0.12709685 -0.021419544 -1.0166744 -525.03676 0 579000 -525.03676 -525.03676 -0.4481183 -0.46819922 -0.55712227 -0.3190334 -525.03676 0 579100 -525.03676 -525.03676 0.6208156 0.89294236 0.31243028 0.65707416 -525.03676 0 579200 -525.03676 -525.03676 0.20954706 0.035540834 0.49352748 0.099572862 -525.03676 0 579281 -525.03676 -525.03676 -0.0044616469 0.0018818005 -0.036968119 0.021701377 -525.03676 0 Loop time of 0.502186 on 1 procs for 576 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 = -525.034054282 -525.03675813 -525.03675813 Force two-norm initial, final = 0.883769 3.68393e-05 Force max component initial, final = 0.751722 2.93043e-05 Final line search alpha, max atom move = 1 2.93043e-05 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42719 | 0.42719 | 0.42719 | 0.0 | 85.07 Neigh | 0.020975 | 0.020975 | 0.020975 | 0.0 | 4.18 Comm | 0.014327 | 0.014327 | 0.014327 | 0.0 | 2.85 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.08 Other | | 0.0392 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19583 ave 19583 max 19583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19583 Ave neighs/atom = 168.819 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 : 579281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579281 -525.09824 -525.09824 -199.81565 -467.30748 419.85093 -551.99042 -525.09824 0 579300 -525.09907 -525.09907 6.3930662 55.118846 -10.128914 -25.810733 -525.09907 0 579400 -525.0992 -525.0992 0.10916693 3.3439014 -1.6576691 -1.3587316 -525.0992 0 579500 -525.09921 -525.09921 1.079605 0.9115322 2.8374786 -0.51019594 -525.09921 0 579600 -525.09921 -525.09921 -0.16304348 -0.21367359 0.06320589 -0.33866275 -525.09921 0 579677 -525.09921 -525.09921 -0.014296535 0.010829977 -0.018217134 -0.035502447 -525.09921 0 Loop time of 0.374887 on 1 procs for 396 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 = -525.098238939 -525.099209339 -525.099209339 Force two-norm initial, final = 0.677667 3.42075e-05 Force max component initial, final = 0.437638 2.81493e-05 Final line search alpha, max atom move = 1 2.81493e-05 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29645 | 0.29645 | 0.29645 | 0.0 | 79.08 Neigh | 0.038882 | 0.038882 | 0.038882 | 0.0 | 10.37 Comm | 0.011741 | 0.011741 | 0.011741 | 0.0 | 3.13 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.08 Other | | 0.02748 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 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 : 579677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579677 -525.12038 -525.12038 -70.206862 -526.48506 501.54136 -185.67688 -525.12038 0 579700 -525.12057 -525.12057 -6.0611024 5.9744662 -9.7823832 -14.37539 -525.12057 0 579800 -525.12058 -525.12058 -2.9947491 0.05637114 -2.448322 -6.5922964 -525.12058 0 579900 -525.12058 -525.12058 -0.025446279 0.19716646 -0.2606456 -0.012859696 -525.12058 0 579971 -525.12058 -525.12058 0.00014688896 -0.0075999551 0.0098795077 -0.0018388857 -525.12058 0 Loop time of 0.256261 on 1 procs for 294 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.120383229 -525.120584069 -525.120584069 Force two-norm initial, final = 0.596812 1.19225e-05 Force max component initial, final = 0.417369 7.82965e-06 Final line search alpha, max atom move = 1 7.82965e-06 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21696 | 0.21696 | 0.21696 | 0.0 | 84.66 Neigh | 0.011678 | 0.011678 | 0.011678 | 0.0 | 4.56 Comm | 0.0073981 | 0.0073981 | 0.0073981 | 0.0 | 2.89 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.09 Other | | 0.01996 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 579971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579971 -525.10506 -525.10506 45.058621 -541.9186 543.80681 133.28766 -525.10506 0 580000 -525.10521 -525.10521 1.8313546 2.7586777 11.979742 -9.2443562 -525.10521 0 580100 -525.10522 -525.10522 -0.0095854409 0.0077593728 0.070414499 -0.10693019 -525.10522 0 580200 -525.10522 -525.10522 -0.058250491 -0.066330446 -0.084836731 -0.023584296 -525.10522 0 580229 -525.10522 -525.10522 0.00099369706 0.0016146426 0.0010835731 0.00028287548 -525.10522 0 Loop time of 0.226456 on 1 procs for 258 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 = -525.105058295 -525.105220951 -525.105220951 Force two-norm initial, final = 0.618646 2.78433e-06 Force max component initial, final = 0.431084 1.28032e-06 Final line search alpha, max atom move = 1 1.28032e-06 Iterations, force evaluations = 258 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19034 | 0.19034 | 0.19034 | 0.0 | 84.05 Neigh | 0.011675 | 0.011675 | 0.011675 | 0.0 | 5.16 Comm | 0.006604 | 0.006604 | 0.006604 | 0.0 | 2.92 Output | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.02 Modify | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.08 Other | | 0.01761 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 580229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580229 -525.06103 -525.06103 156.72333 -475.94283 552.17762 393.9352 -525.06103 0 580300 -525.06156 -525.06156 6.7542332 -9.8714479 16.699663 13.434485 -525.06156 0 580400 -525.06157 -525.06157 -0.33775999 -0.60393786 0.25144534 -0.66078745 -525.06157 0 580500 -525.06157 -525.06157 -0.096344496 -0.072929988 -0.14299667 -0.073106827 -525.06157 0 580563 -525.06157 -525.06157 -0.000609708 0.0066132965 -0.00093037496 -0.0075120455 -525.06157 0 Loop time of 0.295466 on 1 procs for 334 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.061030359 -525.061571509 -525.061571509 Force two-norm initial, final = 0.664478 1.11235e-05 Force max component initial, final = 0.43773 5.95488e-06 Final line search alpha, max atom move = 1 5.95488e-06 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24558 | 0.24558 | 0.24558 | 0.0 | 83.12 Neigh | 0.017931 | 0.017931 | 0.017931 | 0.0 | 6.07 Comm | 0.0088227 | 0.0088227 | 0.0088227 | 0.0 | 2.99 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.01 Modify | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.09 Other | | 0.02283 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 580563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580563 -524.99976 -524.99976 277.70922 -296.88507 534.56889 595.44385 -524.99976 0 580600 -525.00076 -525.00076 -25.770003 -86.521855 2.5776735 6.6341725 -525.00076 0 580700 -525.00082 -525.00082 -4.2828711 -4.6864647 -5.006218 -3.1559306 -525.00082 0 580800 -525.00082 -525.00082 -0.11282158 -0.43032564 0.37814055 -0.28627964 -525.00082 0 580900 -525.00082 -525.00082 -0.14738024 0.051871335 -0.67831933 0.18430729 -525.00082 0 581000 -525.00082 -525.00082 -0.0082754299 0.018499402 -0.077383447 0.034057755 -525.00082 0 581072 -525.00082 -525.00082 -0.0092582821 -0.013627362 -0.033965963 0.019818479 -525.00082 0 Loop time of 0.460673 on 1 procs for 509 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.999757403 -525.000822493 -525.000822493 Force two-norm initial, final = 0.69285 3.8124e-05 Force max component initial, final = 0.47207 2.69283e-05 Final line search alpha, max atom move = 1 2.69283e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.377 | 0.377 | 0.377 | 0.0 | 81.84 Neigh | 0.033391 | 0.033391 | 0.033391 | 0.0 | 7.25 Comm | 0.014176 | 0.014176 | 0.014176 | 0.0 | 3.08 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.09 Other | | 0.03563 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 82 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 581072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581072 -524.93417 -524.93417 415.88564 6.4763074 498.38954 742.79108 -524.93417 0 581100 -524.9356 -524.9356 -107.56416 -171.80383 15.814635 -166.7033 -524.9356 0 581200 -524.93574 -524.93574 -0.71770401 -0.84142985 -0.37878082 -0.93290135 -524.93574 0 581300 -524.93574 -524.93574 0.34848258 0.57661088 0.24580314 0.22303374 -524.93574 0 581400 -524.93574 -524.93574 0.1054141 0.14174809 0.0066438059 0.16785041 -524.93574 0 581436 -524.93574 -524.93574 -0.003192036 0.054607051 -0.096693695 0.032510536 -524.93574 0 Loop time of 0.319572 on 1 procs for 364 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.934166756 -524.935742737 -524.935742737 Force two-norm initial, final = 0.731999 0.000102264 Force max component initial, final = 0.588983 7.6684e-05 Final line search alpha, max atom move = 1 7.6684e-05 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26802 | 0.26802 | 0.26802 | 0.0 | 83.87 Neigh | 0.016612 | 0.016612 | 0.016612 | 0.0 | 5.20 Comm | 0.0094161 | 0.0094161 | 0.0094161 | 0.0 | 2.95 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.01 Modify | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.09 Other | | 0.0252 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 581436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581436 -524.87702 -524.87702 532.42398 334.80469 440.90834 821.55892 -524.87702 0 581500 -524.87887 -524.87887 9.6418785 8.4976479 9.1840714 11.243916 -524.87887 0 581600 -524.87891 -524.87891 0.05287363 1.2099013 0.3791274 -1.4304078 -524.87891 0 581700 -524.87891 -524.87891 0.020860377 -0.0064986243 0.08098062 -0.011900864 -524.87891 0 581800 -524.87891 -524.87891 -0.0036811988 -0.0022261083 -0.0054452288 -0.0033722592 -524.87891 0 581818 -524.87891 -524.87891 0.00017170599 -0.00053991079 -0.00013183453 0.0011868633 -524.87891 0 Loop time of 0.34679 on 1 procs for 382 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 = -524.877021289 -524.878907248 -524.878907248 Force two-norm initial, final = 0.808749 1.38846e-06 Force max component initial, final = 0.651603 9.41437e-07 Final line search alpha, max atom move = 1 9.41437e-07 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28303 | 0.28303 | 0.28303 | 0.0 | 81.61 Neigh | 0.026048 | 0.026048 | 0.026048 | 0.0 | 7.51 Comm | 0.010717 | 0.010717 | 0.010717 | 0.0 | 3.09 Output | 5.2452e-05 | 5.2452e-05 | 5.2452e-05 | 0.0 | 0.02 Modify | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.08 Other | | 0.02666 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 581818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581818 -524.83566 -524.83566 456.46442 284.58007 333.88401 750.92919 -524.83566 0 581900 -524.8371 -524.8371 2.8323776 4.1775964 -3.9359537 8.25549 -524.8371 0 582000 -524.8371 -524.8371 0.027485414 -0.5748894 0.98582728 -0.32848163 -524.8371 0 582100 -524.8371 -524.8371 -0.31647354 -0.22369231 -1.0750717 0.34934342 -524.8371 0 582200 -524.8371 -524.8371 -0.041534964 -0.186492 0.061138341 0.00074876913 -524.8371 0 582300 -524.8371 -524.8371 -0.050246324 -0.021822778 -0.13001487 0.001098673 -524.8371 0 582302 -524.8371 -524.8371 -0.004253734 -0.011383718 -0.0017323156 0.00035483108 -524.8371 0 Loop time of 0.4173 on 1 procs for 484 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 = -524.835659693 -524.837102379 -524.837102379 Force two-norm initial, final = 0.70806 1.34598e-05 Force max component initial, final = 0.595781 9.03359e-06 Final line search alpha, max atom move = 1 9.03359e-06 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35486 | 0.35486 | 0.35486 | 0.0 | 85.04 Neigh | 0.017177 | 0.017177 | 0.017177 | 0.0 | 4.12 Comm | 0.011977 | 0.011977 | 0.011977 | 0.0 | 2.87 Output | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.01 Modify | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.09 Other | | 0.03284 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 582302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582302 -524.80542 -524.80542 218.64248 -116.2484 198.33219 573.84364 -524.80542 0 582400 -524.80611 -524.80611 -0.26456383 -2.0803413 1.154003 0.13264683 -524.80611 0 582500 -524.80611 -524.80611 0.37797856 0.3166071 1.1880233 -0.37069474 -524.80611 0 582600 -524.80611 -524.80611 0.19617383 0.18575072 0.27818485 0.12458593 -524.80611 0 582700 -524.80611 -524.80611 0.11318855 0.12987567 0.093541481 0.11614849 -524.80611 0 582800 -524.80611 -524.80611 -4.1052541e-05 -0.00010277228 -5.0146992e-05 2.9761646e-05 -524.80611 0 582819 -524.80611 -524.80611 4.4217601e-06 -0.00016657798 0.00023295837 -5.3115113e-05 -524.80611 0 Loop time of 0.446121 on 1 procs for 517 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 = -524.805420044 -524.806110111 -524.806110111 Force two-norm initial, final = 0.499933 2.33953e-07 Force max component initial, final = 0.455412 1.84906e-07 Final line search alpha, max atom move = 1 1.84906e-07 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37905 | 0.37905 | 0.37905 | 0.0 | 84.96 Neigh | 0.018649 | 0.018649 | 0.018649 | 0.0 | 4.18 Comm | 0.01283 | 0.01283 | 0.01283 | 0.0 | 2.88 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.01 Modify | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.08 Other | | 0.03518 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 582819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582819 -524.7826 -524.7826 175.42967 -86.134639 107.1656 505.25807 -524.7826 0 582900 -524.78303 -524.78303 3.6026313 -10.060935 0.73898715 20.129842 -524.78303 0 583000 -524.78304 -524.78304 -1.1092186 -0.60325278 -2.0538662 -0.67053695 -524.78304 0 583100 -524.78304 -524.78304 0.13225322 -0.34966117 0.41516018 0.33126065 -524.78304 0 583200 -524.78304 -524.78304 0.011023552 -0.14636583 0.032373659 0.14706283 -524.78304 0 583300 -524.78304 -524.78304 0.00027057478 0.0013749065 -0.001370603 0.00080742089 -524.78304 0 583301 -524.78304 -524.78304 -1.4521829e-05 6.8582467e-05 1.7688191e-05 -0.00012983615 -524.78304 0 Loop time of 0.41698 on 1 procs for 482 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 = -524.782601727 -524.783043282 -524.783043282 Force two-norm initial, final = 0.420343 2.25446e-07 Force max component initial, final = 0.401041 1.03049e-07 Final line search alpha, max atom move = 1 1.03049e-07 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35421 | 0.35421 | 0.35421 | 0.0 | 84.95 Neigh | 0.017365 | 0.017365 | 0.017365 | 0.0 | 4.16 Comm | 0.011967 | 0.011967 | 0.011967 | 0.0 | 2.87 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.08 Other | | 0.03302 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 583301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583301 -524.76876 -524.76876 180.80334 45.307266 27.566294 469.53647 -524.76876 0 583400 -524.76909 -524.76909 11.543225 3.2995416 10.970614 20.359521 -524.76909 0 583500 -524.76909 -524.76909 -0.077364386 -0.12082507 0.61323196 -0.72450004 -524.76909 0 583575 -524.76909 -524.76909 0.00025797568 0.00060763744 0.0016262224 -0.0014599328 -524.76909 0 Loop time of 0.239424 on 1 procs for 274 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.768762751 -524.769088278 -524.769088278 Force two-norm initial, final = 0.377515 5.40939e-06 Force max component initial, final = 0.372735 1.29119e-06 Final line search alpha, max atom move = 1 1.29119e-06 Iterations, force evaluations = 274 548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19865 | 0.19865 | 0.19865 | 0.0 | 82.97 Neigh | 0.014709 | 0.014709 | 0.014709 | 0.0 | 6.14 Comm | 0.0071833 | 0.0071833 | 0.0071833 | 0.0 | 3.00 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.01 Modify | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.09 Other | | 0.01864 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 583575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583575 -524.76426 -524.76426 192.38633 174.05186 -46.672575 449.77971 -524.76426 0 583600 -524.76446 -524.76446 6.0231636 41.365339 17.863045 -41.158893 -524.76446 0 583700 -524.76455 -524.76455 -5.1522346 -3.9655219 -4.4216749 -7.0695071 -524.76455 0 583800 -524.76455 -524.76455 1.2055513 1.5346554 1.2400451 0.84195332 -524.76455 0 583900 -524.76455 -524.76455 -0.073488593 -0.0024753791 -0.14209313 -0.075897273 -524.76455 0 584000 -524.76455 -524.76455 -0.080866983 -0.0029373309 -0.10918736 -0.13047626 -524.76455 0 584024 -524.76455 -524.76455 5.8169081e-06 -0.0028883898 0.0030529268 -0.00014708626 -524.76455 0 Loop time of 0.387261 on 1 procs for 449 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.764263914 -524.764551952 -524.764551952 Force two-norm initial, final = 0.386966 8.67301e-06 Force max component initial, final = 0.357099 2.42441e-06 Final line search alpha, max atom move = 1 2.42441e-06 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32617 | 0.32617 | 0.32617 | 0.0 | 84.22 Neigh | 0.018604 | 0.018604 | 0.018604 | 0.0 | 4.80 Comm | 0.011408 | 0.011408 | 0.011408 | 0.0 | 2.95 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.02 Modify | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.08 Other | | 0.0307 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 584024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584024 -524.76932 -524.76932 116.36373 94.029686 -131.81375 386.87525 -524.76932 0 584100 -524.76957 -524.76957 -6.481678 7.0097107 -32.465793 6.0110485 -524.76957 0 584200 -524.76957 -524.76957 -0.2396501 -0.030594712 -0.77187919 0.083523585 -524.76957 0 584285 -524.76957 -524.76957 -0.018325119 -0.017760259 -0.011451495 -0.025763604 -524.76957 0 Loop time of 0.227941 on 1 procs for 261 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.769317657 -524.76957221 -524.76957221 Force two-norm initial, final = 0.339058 3.55882e-05 Force max component initial, final = 0.3072 2.04564e-05 Final line search alpha, max atom move = 1 2.04564e-05 Iterations, force evaluations = 261 522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18938 | 0.18938 | 0.18938 | 0.0 | 83.08 Neigh | 0.013254 | 0.013254 | 0.013254 | 0.0 | 5.81 Comm | 0.0068672 | 0.0068672 | 0.0068672 | 0.0 | 3.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.01 Modify | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.09 Other | | 0.01822 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 584285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584285 -524.78838 -524.78838 -101.87016 -281.09009 -243.69493 219.17454 -524.78838 0 584300 -524.78873 -524.78873 -12.272424 -37.016764 -0.91958351 1.1190768 -524.78873 0 584400 -524.78874 -524.78874 2.9235768 1.8215641 2.3970197 4.5521466 -524.78874 0 584500 -524.78874 -524.78874 0.096793391 0.10847255 0.16640318 0.015504441 -524.78874 0 584600 -524.78874 -524.78874 0.00074722865 0.0033620864 -0.0020738934 0.00095349297 -524.78874 0 584698 -524.78874 -524.78874 4.6806351e-05 0.00012066138 -2.1590678e-05 4.1348345e-05 -524.78874 0 Loop time of 0.357702 on 1 procs for 413 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 = -524.788375839 -524.788742774 -524.788742774 Force two-norm initial, final = 0.359988 1.1882e-07 Force max component initial, final = 0.223222 9.5825e-08 Final line search alpha, max atom move = 1 9.5825e-08 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29963 | 0.29963 | 0.29963 | 0.0 | 83.76 Neigh | 0.018474 | 0.018474 | 0.018474 | 0.0 | 5.16 Comm | 0.010643 | 0.010643 | 0.010643 | 0.0 | 2.98 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Modify | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.08 Other | | 0.02863 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 47 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 584698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584698 -524.82357 -524.82357 -153.14696 -245.67321 -319.62989 105.86222 -524.82357 0 584700 -524.8236 -524.8236 -72.405602 -27.128425 -5.2818917 -184.80649 -524.8236 0 584800 -524.82406 -524.82406 0.23265958 0.063150722 0.063348551 0.57147948 -524.82406 0 584900 -524.82406 -524.82406 -0.39492132 -0.35590413 -0.32102303 -0.5078368 -524.82406 0 585000 -524.82406 -524.82406 0.055274794 0.0056815392 -0.10125109 0.26139393 -524.82406 0 585100 -524.82406 -524.82406 0.011242022 0.008808552 0.013675018 0.011242494 -524.82406 0 585132 -524.82406 -524.82406 0.0027333374 0.016640932 -0.0083087812 -0.00013213842 -524.82406 0 Loop time of 0.357035 on 1 procs for 434 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.823568374 -524.824057595 -524.824057595 Force two-norm initial, final = 0.354888 1.62097e-05 Force max component initial, final = 0.253812 1.3214e-05 Final line search alpha, max atom move = 1 1.3214e-05 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3144 | 0.3144 | 0.3144 | 0.0 | 88.06 Neigh | 0.0023508 | 0.0023508 | 0.0023508 | 0.0 | 0.66 Comm | 0.0098667 | 0.0098667 | 0.0098667 | 0.0 | 2.76 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.09 Other | | 0.03 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 585132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585132 -524.86744 -524.86744 -104.75488 39.105027 -364.12502 10.755362 -524.86744 0 585200 -524.86787 -524.86787 -0.59332409 -0.48475294 -0.83096373 -0.46425559 -524.86787 0 585300 -524.86787 -524.86787 -0.306219 -0.72145754 0.020248395 -0.21744787 -524.86787 0 585400 -524.86787 -524.86787 -0.11923875 -0.29802356 0.055019236 -0.11471194 -524.86787 0 585500 -524.86787 -524.86787 -0.011286871 -0.040195098 -0.021816024 0.02815051 -524.86787 0 585573 -524.86787 -524.86787 6.7935518e-05 0.00014794243 -0.00024170661 0.00029757074 -524.86787 0 Loop time of 0.366124 on 1 procs for 441 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.867437105 -524.867865447 -524.867865447 Force two-norm initial, final = 0.313747 7.45259e-07 Force max component initial, final = 0.289114 2.3625e-07 Final line search alpha, max atom move = 1 2.3625e-07 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32002 | 0.32002 | 0.32002 | 0.0 | 87.41 Neigh | 0.0054641 | 0.0054641 | 0.0054641 | 0.0 | 1.49 Comm | 0.010196 | 0.010196 | 0.010196 | 0.0 | 2.78 Output | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.01 Modify | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.09 Other | | 0.03007 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 585573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585573 -524.90802 -524.90802 -82.238556 259.78132 -398.35841 -108.13858 -524.90802 0 585600 -524.90835 -524.90835 -24.003787 -4.9749477 -36.562449 -30.473964 -524.90835 0 585700 -524.90836 -524.90836 1.1521708 1.5719542 -0.4132514 2.2978095 -524.90836 0 585800 -524.90836 -524.90836 0.07805341 0.16245289 -0.078874882 0.15058222 -524.90836 0 585897 -524.90836 -524.90836 -0.028568839 -0.0023575693 -0.060718195 -0.022630753 -524.90836 0 Loop time of 0.269129 on 1 procs for 324 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 = -524.90802273 -524.908360073 -524.908360073 Force two-norm initial, final = 0.398593 5.58122e-05 Force max component initial, final = 0.316272 4.82115e-05 Final line search alpha, max atom move = 1 4.82115e-05 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23464 | 0.23464 | 0.23464 | 0.0 | 87.19 Neigh | 0.0046661 | 0.0046661 | 0.0046661 | 0.0 | 1.73 Comm | 0.007458 | 0.007458 | 0.007458 | 0.0 | 2.77 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.01 Modify | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.09 Other | | 0.0221 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 585897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585897 -524.93352 -524.93352 -60.191476 372.98309 -414.60507 -138.95245 -524.93352 0 585900 -524.93359 -524.93359 3.2642251 -81.805006 158.65694 -67.059258 -524.93359 0 586000 -524.93371 -524.93371 -0.81915634 -1.6526368 0.82237311 -1.6272053 -524.93371 0 586100 -524.93371 -524.93371 -0.3835882 0.17335188 0.23525172 -1.5593682 -524.93371 0 586200 -524.93371 -524.93371 -0.20059493 -0.16874961 -0.60265309 0.16961789 -524.93371 0 586300 -524.93371 -524.93371 0.0090788338 -0.016131265 -0.042429189 0.085796955 -524.93371 0 586341 -524.93371 -524.93371 -0.055033459 -0.071283191 -0.04664229 -0.047174896 -524.93371 0 Loop time of 0.371755 on 1 procs for 444 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.933516314 -524.933705587 -524.933705587 Force two-norm initial, final = 0.459876 7.73605e-05 Force max component initial, final = 0.329151 5.65781e-05 Final line search alpha, max atom move = 1 5.65781e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32137 | 0.32137 | 0.32137 | 0.0 | 86.45 Neigh | 0.009321 | 0.009321 | 0.009321 | 0.0 | 2.51 Comm | 0.010543 | 0.010543 | 0.010543 | 0.0 | 2.84 Output | 5.7459e-05 | 5.7459e-05 | 5.7459e-05 | 0.0 | 0.02 Modify | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.09 Other | | 0.03013 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 586341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586341 -524.9341 -524.9341 2.9750944 414.99843 -401.27952 -4.7936244 -524.9341 0 586400 -524.93417 -524.93417 -0.11990527 -0.0079867468 -0.1425216 -0.20920747 -524.93417 0 586494 -524.93417 -524.93417 -0.017142509 -0.023756062 0.00016782323 -0.027839287 -524.93417 0 Loop time of 0.125529 on 1 procs for 153 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 = -524.934101703 -524.934165115 -524.934165115 Force two-norm initial, final = 0.458293 3.0348e-05 Force max component initial, final = 0.32945 2.21006e-05 Final line search alpha, max atom move = 1 2.21006e-05 Iterations, force evaluations = 153 306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11129 | 0.11129 | 0.11129 | 0.0 | 88.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034592 | 0.0034592 | 0.0034592 | 0.0 | 2.76 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.10 Other | | 0.01064 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 586494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586494 -524.90371 -524.90371 60.2982 389.79518 -362.0733 153.17272 -524.90371 0 586500 -524.9039 -524.9039 5.6539339 1.8513761 16.364982 -1.254556 -524.9039 0 586600 -524.90394 -524.90394 2.5259185 5.0285697 0.46483364 2.084352 -524.90394 0 586700 -524.90394 -524.90394 0.11182184 0.15036763 -0.10977523 0.29487312 -524.90394 0 586800 -524.90394 -524.90394 -0.0036111201 -0.04286491 -0.0081329 0.04016445 -524.90394 0 586900 -524.90394 -524.90394 -0.0005479153 -0.00057759691 -0.00042367609 -0.00064247291 -524.90394 0 587000 -524.90394 -524.90394 -2.1907505e-07 -1.1748748e-05 1.0712856e-05 3.7866703e-07 -524.90394 0 587001 -524.90394 -524.90394 5.4200334e-07 7.7715209e-07 6.0915417e-07 2.3970377e-07 -524.90394 0 Loop time of 0.423419 on 1 procs for 507 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.90371023 -524.903944194 -524.903944194 Force two-norm initial, final = 0.444743 2.38458e-09 Force max component initial, final = 0.309443 6.16874e-10 Final line search alpha, max atom move = 1 6.16874e-10 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36488 | 0.36488 | 0.36488 | 0.0 | 86.17 Neigh | 0.01139 | 0.01139 | 0.01139 | 0.0 | 2.69 Comm | 0.012191 | 0.012191 | 0.012191 | 0.0 | 2.88 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.09 Other | | 0.03453 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 587001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587001 -524.84124 -524.84124 86.555517 320.27419 -299.92599 239.31835 -524.84124 0 587100 -524.842 -524.842 1.5208639 4.7738566 -0.75103681 0.53977185 -524.842 0 587200 -524.842 -524.842 -1.0737918 0.57684626 -0.48927352 -3.3089482 -524.842 0 587300 -524.842 -524.842 -0.54329835 -0.39690361 -0.79652088 -0.43647056 -524.842 0 587400 -524.842 -524.842 0.011835102 0.012505122 0.02375708 -0.00075689688 -524.842 0 587500 -524.842 -524.842 0.0056082209 0.0041923482 0.0038943418 0.0087379725 -524.842 0 587566 -524.842 -524.842 0.010075726 0.017499511 0.020890455 -0.0081627886 -524.842 0 Loop time of 0.478066 on 1 procs for 565 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 = -524.841241612 -524.842000356 -524.842000356 Force two-norm initial, final = 0.420593 2.33191e-05 Force max component initial, final = 0.254265 1.65887e-05 Final line search alpha, max atom move = 1 1.65887e-05 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40626 | 0.40626 | 0.40626 | 0.0 | 84.98 Neigh | 0.01889 | 0.01889 | 0.01889 | 0.0 | 3.95 Comm | 0.013993 | 0.013993 | 0.013993 | 0.0 | 2.93 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.01 Modify | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.09 Other | | 0.03846 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 587566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587566 -524.74985 -524.74985 141.3377 271.35559 -203.65169 356.30919 -524.74985 0 587600 -524.75151 -524.75151 30.070627 32.605488 26.81842 30.787974 -524.75151 0 587700 -524.75162 -524.75162 -0.10925106 -0.75961665 -0.18315391 0.61501738 -524.75162 0 587800 -524.75162 -524.75162 0.03156381 -0.037661145 0.21191448 -0.07956191 -524.75162 0 587900 -524.75162 -524.75162 -0.0210926 0.021854869 -0.080749742 -0.0043829265 -524.75162 0 587984 -524.75162 -524.75162 -0.011526191 -0.020083311 -0.007702646 -0.0067926173 -524.75162 0 Loop time of 0.357767 on 1 procs for 418 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 = -524.749850321 -524.751624844 -524.751624844 Force two-norm initial, final = 0.445865 2.3479e-05 Force max component initial, final = 0.282897 1.59468e-05 Final line search alpha, max atom move = 1 1.59468e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30149 | 0.30149 | 0.30149 | 0.0 | 84.27 Neigh | 0.01623 | 0.01623 | 0.01623 | 0.0 | 4.54 Comm | 0.010705 | 0.010705 | 0.010705 | 0.0 | 2.99 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.01 Modify | 0.00030255 | 0.00030255 | 0.00030255 | 0.0 | 0.08 Other | | 0.02899 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 587984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587984 -524.63654 -524.63654 252.60958 272.29918 -73.812555 559.3421 -524.63654 0 588000 -524.63955 -524.63955 -18.061718 -34.837967 -31.39154 12.044353 -524.63955 0 588100 -524.63998 -524.63998 16.33176 14.188126 27.739758 7.0673964 -524.63998 0 588200 -524.63999 -524.63999 -1.8515354 2.1089704 -4.2409614 -3.4226151 -524.63999 0 588300 -524.63999 -524.63999 -0.70970631 1.0246019 0.45369837 -3.6074192 -524.63999 0 588400 -524.63999 -524.63999 0.079757692 0.096967613 0.16803629 -0.025730828 -524.63999 0 588448 -524.63999 -524.63999 -0.022005415 -0.031756229 -0.036770073 0.0025100564 -524.63999 0 Loop time of 0.40376 on 1 procs for 464 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.63654137 -524.639987467 -524.639987467 Force two-norm initial, final = 0.575952 4.35007e-05 Force max component initial, final = 0.44417 2.92082e-05 Final line search alpha, max atom move = 1 2.92082e-05 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33434 | 0.33434 | 0.33434 | 0.0 | 82.81 Neigh | 0.024565 | 0.024565 | 0.024565 | 0.0 | 6.08 Comm | 0.012334 | 0.012334 | 0.012334 | 0.0 | 3.05 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.02 Modify | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.08 Other | | 0.03211 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 588448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588448 -524.51138 -524.51138 354.15072 254.69972 36.876163 770.87627 -524.51138 0 588500 -524.51649 -524.51649 -96.783925 -63.080102 -125.79915 -101.47252 -524.51649 0 588600 -524.51669 -524.51669 -5.9672147 13.569105 -1.5428653 -29.927884 -524.51669 0 588700 -524.5167 -524.5167 4.8228839 7.4103425 -3.9239865 10.982296 -524.5167 0 588800 -524.5167 -524.5167 1.1995874 0.4754703 0.83046968 2.2928224 -524.5167 0 588900 -524.5167 -524.5167 -0.5890578 -0.57026782 -1.0632533 -0.13365224 -524.5167 0 589000 -524.5167 -524.5167 0.14596789 0.13966712 0.32396359 -0.02572705 -524.5167 0 589100 -524.5167 -524.5167 0.20857122 0.13270047 0.18728364 0.30572954 -524.5167 0 589168 -524.5167 -524.5167 0.017607863 0.011510139 -0.0099676837 0.051281134 -524.5167 0 Loop time of 0.640139 on 1 procs for 720 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.511383736 -524.516704102 -524.516704102 Force two-norm initial, final = 0.733578 6.38563e-05 Force max component initial, final = 0.612325 4.07352e-05 Final line search alpha, max atom move = 1 4.07352e-05 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51945 | 0.51945 | 0.51945 | 0.0 | 81.15 Neigh | 0.050899 | 0.050899 | 0.050899 | 0.0 | 7.95 Comm | 0.019873 | 0.019873 | 0.019873 | 0.0 | 3.10 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.01 Modify | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.08 Other | | 0.0493 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 133 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 : 589168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589168 -524.38261 -524.38261 341.79567 78.35211 59.113525 887.92138 -524.38261 0 589200 -524.3883 -524.3883 -7.5583599 51.169942 -40.307687 -33.537335 -524.3883 0 589300 -524.38865 -524.38865 2.91477 -10.214059 15.834938 3.123431 -524.38865 0 589400 -524.38868 -524.38868 3.1511667 4.2417196 4.9495529 0.2622276 -524.38868 0 589500 -524.38868 -524.38868 0.1144744 0.12498357 0.03310003 0.18533962 -524.38868 0 589600 -524.38868 -524.38868 -0.0057497222 -0.00036719514 -0.015548145 -0.0013338261 -524.38868 0 589621 -524.38868 -524.38868 -8.4178709e-06 -0.00013600107 9.0094379e-05 2.0653076e-05 -524.38868 0 Loop time of 0.415772 on 1 procs for 453 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.382612542 -524.388675754 -524.388675754 Force two-norm initial, final = 0.799421 1.6457e-07 Force max component initial, final = 0.70558 1.08126e-07 Final line search alpha, max atom move = 1 1.08126e-07 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3267 | 0.3267 | 0.3267 | 0.0 | 78.58 Neigh | 0.044189 | 0.044189 | 0.044189 | 0.0 | 10.63 Comm | 0.013465 | 0.013465 | 0.013465 | 0.0 | 3.24 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.00032258 | 0.00032258 | 0.00032258 | 0.0 | 0.08 Other | | 0.03103 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 116 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 589621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589621 -524.25231 -524.25231 213.12921 -219.75005 -2.9800856 862.11778 -524.25231 0 589700 -524.25826 -524.25826 -4.7822097 -14.218727 2.6334038 -2.761306 -524.25826 0 589800 -524.25831 -524.25831 2.6962555 1.6154725 2.1434312 4.3298626 -524.25831 0 589900 -524.25831 -524.25831 3.0541533 2.8465301 1.7245595 4.5913703 -524.25831 0 590000 -524.25832 -524.25832 -4.5008762 -8.3424327 -7.4343257 2.2741297 -524.25832 0 590100 -524.25832 -524.25832 -2.2450738 -2.8263488 -1.3244428 -2.5844297 -524.25832 0 590200 -524.25832 -524.25832 -0.0010383532 0.0045911958 0.017836656 -0.025542911 -524.25832 0 Loop time of 0.504606 on 1 procs for 579 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.252307648 -524.258323689 -524.258323689 Force two-norm initial, final = 0.792872 2.92535e-05 Force max component initial, final = 0.685368 2.03047e-05 Final line search alpha, max atom move = 1 2.03047e-05 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42134 | 0.42134 | 0.42134 | 0.0 | 83.50 Neigh | 0.028128 | 0.028128 | 0.028128 | 0.0 | 5.57 Comm | 0.015048 | 0.015048 | 0.015048 | 0.0 | 2.98 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.01 Modify | 0.0004065 | 0.0004065 | 0.0004065 | 0.0 | 0.08 Other | | 0.03962 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 73 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 590200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590200 -524.12277 -524.12277 234.8905 -275.53982 74.039459 906.17186 -524.12277 0 590300 -524.12875 -524.12875 9.0444859 15.48652 10.72237 0.92456753 -524.12875 0 590400 -524.12878 -524.12878 2.8526269 0.58588846 3.5045403 4.4674518 -524.12878 0 590500 -524.12878 -524.12878 0.011786188 -0.093835765 0.20638119 -0.077186859 -524.12878 0 590600 -524.12878 -524.12878 -0.12664831 -0.18926011 -0.032266056 -0.15841877 -524.12878 0 590700 -524.12878 -524.12878 -0.0026381048 -0.007140694 0.0152926 -0.01606622 -524.12878 0 590800 -524.12878 -524.12878 -0.0044639584 -0.0069200718 -0.0032371157 -0.0032346877 -524.12878 0 590811 -524.12878 -524.12878 0.0028124142 0.0036996573 0.0014308957 0.0033066898 -524.12878 0 Loop time of 0.534129 on 1 procs for 611 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 = -524.122767202 -524.128778365 -524.128778365 Force two-norm initial, final = 0.833438 4.13229e-06 Force max component initial, final = 0.720672 2.94406e-06 Final line search alpha, max atom move = 1 2.94406e-06 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44819 | 0.44819 | 0.44819 | 0.0 | 83.91 Neigh | 0.028183 | 0.028183 | 0.028183 | 0.0 | 5.28 Comm | 0.015592 | 0.015592 | 0.015592 | 0.0 | 2.92 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.08 Other | | 0.04165 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 590811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590811 -524.12158 -524.12158 -21.274357 -8.1213367 -87.592196 31.89046 -524.12158 0 590900 -524.12158 -524.12158 -0.032884647 -0.093925691 -0.10633991 0.10161165 -524.12158 0 591000 -524.12158 -524.12158 0.05101674 0.05268945 0.058545167 0.041815603 -524.12158 0 591100 -524.12158 -524.12158 -0.0042099526 0.0016440684 0.012306518 -0.026580444 -524.12158 0 591200 -524.12158 -524.12158 0.00033914779 -0.00096652148 0.00024317068 0.0017407942 -524.12158 0 591270 -524.12158 -524.12158 2.2936538e-05 1.1808753e-06 4.4030198e-05 2.359854e-05 -524.12158 0 Loop time of 0.381323 on 1 procs for 459 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 = -524.121576132 -524.12158201 -524.12158201 Force two-norm initial, final = 0.0749315 3.98331e-08 Force max component initial, final = 0.0696902 3.50323e-08 Final line search alpha, max atom move = 1 3.50323e-08 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33789 | 0.33789 | 0.33789 | 0.0 | 88.61 Neigh | 0.0015509 | 0.0015509 | 0.0015509 | 0.0 | 0.41 Comm | 0.010251 | 0.010251 | 0.010251 | 0.0 | 2.69 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00032449 | 0.00032449 | 0.00032449 | 0.0 | 0.09 Other | | 0.03124 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 591270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591270 -523.99214 -523.99214 275.68349 -234.91523 159.57367 902.39203 -523.99214 0 591300 -523.99746 -523.99746 110.55298 303.42347 136.7388 -108.50334 -523.99746 0 591400 -523.99807 -523.99807 23.550979 45.0217 2.4220045 23.209233 -523.99807 0 591500 -523.99808 -523.99808 -5.5947907 -4.5991169 -3.8757818 -8.3094733 -523.99808 0 591600 -523.99808 -523.99808 2.0207108 1.0442233 1.4191053 3.5988038 -523.99808 0 591700 -523.99808 -523.99808 0.35416492 0.98084331 0.19558373 -0.11393229 -523.99808 0 591793 -523.99808 -523.99808 -0.011864181 -0.03034729 -0.028666054 0.0234208 -523.99808 0 Loop time of 0.463236 on 1 procs for 523 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.992140605 -523.998079229 -523.998079229 Force two-norm initial, final = 0.825839 4.20826e-05 Force max component initial, final = 0.717961 2.41603e-05 Final line search alpha, max atom move = 1 2.41603e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38369 | 0.38369 | 0.38369 | 0.0 | 82.83 Neigh | 0.029704 | 0.029704 | 0.029704 | 0.0 | 6.41 Comm | 0.01384 | 0.01384 | 0.01384 | 0.0 | 2.99 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.01 Modify | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.08 Other | | 0.03557 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 591793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591793 -523.88212 -523.88212 316.0478 -142.69525 228.19519 862.64345 -523.88212 0 591800 -523.88544 -523.88544 -33.436685 14.499279 -205.34829 90.53896 -523.88544 0 591900 -523.88754 -523.88754 16.303548 8.5084766 42.728151 -2.3259842 -523.88754 0 592000 -523.88756 -523.88756 2.0685182 0.78143037 0.02035171 5.4037725 -523.88756 0 592100 -523.88756 -523.88756 0.14957952 0.6311514 2.2207905 -2.4032033 -523.88756 0 592200 -523.88756 -523.88756 -1.0068299 0.047011116 -0.99647891 -2.0710219 -523.88756 0 592300 -523.88756 -523.88756 -0.088852611 -0.14038267 -0.13937328 0.013198122 -523.88756 0 592400 -523.88756 -523.88756 -0.04290727 -0.16096187 -0.079042709 0.11128277 -523.88756 0 592500 -523.88756 -523.88756 0.0013965749 -0.027290215 0.035067592 -0.0035876519 -523.88756 0 592600 -523.88756 -523.88756 -5.9314906e-07 -4.6202388e-05 -3.3118252e-05 7.7541193e-05 -523.88756 0 592700 -523.88756 -523.88756 -5.7443292e-07 -1.0238243e-06 -4.4647757e-07 -2.5299687e-07 -523.88756 0 592774 -523.88756 -523.88756 4.0627302e-08 4.4353031e-08 1.6281496e-07 -8.528609e-08 -523.88756 0 Loop time of 0.852357 on 1 procs for 981 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.882117856 -523.887558351 -523.887558351 Force two-norm initial, final = 0.784997 1.58945e-10 Force max component initial, final = 0.686662 1.29648e-10 Final line search alpha, max atom move = 1 1.29648e-10 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72227 | 0.72227 | 0.72227 | 0.0 | 84.74 Neigh | 0.037696 | 0.037696 | 0.037696 | 0.0 | 4.42 Comm | 0.024609 | 0.024609 | 0.024609 | 0.0 | 2.89 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.08 Other | | 0.06695 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 96 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 592774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592774 -523.78992 -523.78992 342.73711 -1.2364731 239.25587 790.19194 -523.78992 0 592800 -523.79388 -523.79388 -16.439198 -54.870721 53.955678 -48.40255 -523.79388 0 592900 -523.79456 -523.79456 -1.6670141 -5.8929565 -0.43244563 1.3243598 -523.79456 0 593000 -523.79457 -523.79457 -0.28271571 0.79936602 -0.85372017 -0.79379296 -523.79457 0 593100 -523.79457 -523.79457 0.16156452 0.12656895 0.23434673 0.12377788 -523.79457 0 593192 -523.79457 -523.79457 -0.0037732205 0.0017375847 0.00014290364 -0.01320015 -523.79457 0 Loop time of 0.371003 on 1 procs for 418 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 = -523.789921006 -523.794566285 -523.794566285 Force two-norm initial, final = 0.714314 1.06905e-05 Force max component initial, final = 0.629319 1.05135e-05 Final line search alpha, max atom move = 1 1.05135e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30582 | 0.30582 | 0.30582 | 0.0 | 82.43 Neigh | 0.024625 | 0.024625 | 0.024625 | 0.0 | 6.64 Comm | 0.011208 | 0.011208 | 0.011208 | 0.0 | 3.02 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.02 Modify | 0.00029564 | 0.00029564 | 0.00029564 | 0.0 | 0.08 Other | | 0.029 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 62 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 593192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593192 -523.7187 -523.7187 342.48215 179.9221 157.49212 690.03222 -523.7187 0 593200 -523.72104 -523.72104 314.77289 180.48237 313.32661 450.50969 -523.72104 0 593300 -523.72231 -523.72231 -3.3514128 -4.550747 -6.5681702 1.0646788 -523.72231 0 593400 -523.72232 -523.72232 -0.47066611 -0.75673212 -0.8119858 0.15671959 -523.72232 0 593500 -523.72232 -523.72232 -0.91214151 0.75312984 -1.9022268 -1.5873276 -523.72232 0 593600 -523.72232 -523.72232 0.14189872 -0.42600874 0.8885452 -0.036840287 -523.72232 0 593672 -523.72232 -523.72232 -0.00088774084 0.0098907327 0.0050987818 -0.017652737 -523.72232 0 Loop time of 0.431566 on 1 procs for 480 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.718696846 -523.722322883 -523.722322883 Force two-norm initial, final = 0.62762 1.70763e-05 Force max component initial, final = 0.549849 1.40676e-05 Final line search alpha, max atom move = 1 1.40676e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35361 | 0.35361 | 0.35361 | 0.0 | 81.94 Neigh | 0.030924 | 0.030924 | 0.030924 | 0.0 | 7.17 Comm | 0.013173 | 0.013173 | 0.013173 | 0.0 | 3.05 Output | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.02 Modify | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.09 Other | | 0.03342 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 593672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593672 -523.66997 -523.66997 312.04671 332.96989 34.008703 569.16153 -523.66997 0 593700 -523.67205 -523.67205 -52.883893 -7.4328691 -112.73363 -38.485177 -523.67205 0 593800 -523.67249 -523.67249 0.5593478 -3.5420407 2.2661749 2.9539093 -523.67249 0 593900 -523.6725 -523.6725 2.0133352 8.3843766 4.5105102 -6.8548811 -523.6725 0 593983 -523.6725 -523.6725 0.00038727091 0.0028326965 0.0020861856 -0.0037570693 -523.6725 0 Loop time of 0.297361 on 1 procs for 311 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 = -523.669966361 -523.672501844 -523.672501844 Force two-norm initial, final = 0.557786 2.40811e-05 Force max component initial, final = 0.453775 6.28977e-06 Final line search alpha, max atom move = 1 6.28977e-06 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2282 | 0.2282 | 0.2282 | 0.0 | 76.74 Neigh | 0.037778 | 0.037778 | 0.037778 | 0.0 | 12.70 Comm | 0.0097456 | 0.0097456 | 0.0097456 | 0.0 | 3.28 Output | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.01 Modify | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.07 Other | | 0.02139 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 96 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 593983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593983 -523.64193 -523.64193 191.84817 209.54723 -20.067042 386.06433 -523.64193 0 594000 -523.64271 -523.64271 -26.682093 12.891141 137.36466 -230.30208 -523.64271 0 594100 -523.64311 -523.64311 -4.4687611 -7.2874846 -10.265336 4.146537 -523.64311 0 594200 -523.64312 -523.64312 4.4802816 3.9210105 3.5840777 5.9357568 -523.64312 0 594300 -523.64312 -523.64312 2.4153192 2.0463098 2.5028915 2.6967564 -523.64312 0 594400 -523.64312 -523.64312 -0.38306878 -0.7125352 -0.51708359 0.080412448 -523.64312 0 594426 -523.64312 -523.64312 0.043240863 0.10722371 0.0083569847 0.014141895 -523.64312 0 Loop time of 0.401593 on 1 procs for 443 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 = -523.641932061 -523.643118803 -523.643118803 Force two-norm initial, final = 0.370384 8.69516e-05 Force max component initial, final = 0.307947 8.55506e-05 Final line search alpha, max atom move = 1 8.55506e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32587 | 0.32587 | 0.32587 | 0.0 | 81.15 Neigh | 0.032584 | 0.032584 | 0.032584 | 0.0 | 8.11 Comm | 0.012369 | 0.012369 | 0.012369 | 0.0 | 3.08 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.08 Other | | 0.03039 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 83 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 : 594426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594426 -523.6276 -523.6276 53.579986 -3.0749709 -25.129016 188.94394 -523.6276 0 594500 -523.62788 -523.62788 -5.1668213 -1.9743008 -10.822404 -2.7037596 -523.62788 0 594600 -523.62789 -523.62789 1.1346573 1.5868024 -0.12185946 1.9390289 -523.62789 0 594692 -523.62789 -523.62789 -0.0038098614 0.0019784253 -0.0051858029 -0.0082222065 -523.62789 0 Loop time of 0.247691 on 1 procs for 266 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.627601591 -523.627889941 -523.627889941 Force two-norm initial, final = 0.16184 2.04275e-05 Force max component initial, final = 0.150763 6.56052e-06 Final line search alpha, max atom move = 1 6.56052e-06 Iterations, force evaluations = 266 532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19538 | 0.19538 | 0.19538 | 0.0 | 78.88 Neigh | 0.025905 | 0.025905 | 0.025905 | 0.0 | 10.46 Comm | 0.0078654 | 0.0078654 | 0.0078654 | 0.0 | 3.18 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.01 Modify | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.07 Other | | 0.01834 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 594692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594692 -523.62462 -523.62462 12.609459 21.335846 -28.657933 45.150463 -523.62462 0 594700 -523.62462 -523.62462 25.958464 -4.288056 51.357591 30.805856 -523.62462 0 594800 -523.62463 -523.62463 3.0692169 0.73272688 1.6633415 6.8115823 -523.62463 0 594900 -523.62463 -523.62463 -0.84513222 -1.7103655 0.012962674 -0.83799384 -523.62463 0 595000 -523.62463 -523.62463 -1.6710767 -1.347886 -1.1705854 -2.4947587 -523.62463 0 595100 -523.62463 -523.62463 -0.13858131 -0.063541966 0.36726748 -0.71946945 -523.62463 0 595108 -523.62463 -523.62463 -0.10800719 -0.10861865 -0.095778162 -0.11962477 -523.62463 0 Loop time of 0.345904 on 1 procs for 416 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 = -523.624617057 -523.624632495 -523.624632495 Force two-norm initial, final = 0.0474664 0.000195044 Force max component initial, final = 0.036032 9.54651e-05 Final line search alpha, max atom move = 1 9.54651e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30726 | 0.30726 | 0.30726 | 0.0 | 88.83 Neigh | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.22 Comm | 0.0092587 | 0.0092587 | 0.0092587 | 0.0 | 2.68 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.08 Other | | 0.02826 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 595108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595108 -523.63307 -523.63307 -38.451751 49.306682 -32.679123 -131.98281 -523.63307 0 595200 -523.63318 -523.63318 6.5325088 18.686823 -0.69146823 1.6021711 -523.63318 0 595300 -523.63319 -523.63319 -1.3926349 1.1016273 -0.40410935 -4.8754226 -523.63319 0 595400 -523.63319 -523.63319 -0.8354505 -3.2823003 -1.6449862 2.4209351 -523.63319 0 595500 -523.63319 -523.63319 0.073197057 -0.95412553 0.65081649 0.52290021 -523.63319 0 595544 -523.63319 -523.63319 0.0024702313 0.0039142411 0.0075226115 -0.0040261588 -523.63319 0 Loop time of 0.386435 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 = -523.633071332 -523.633187467 -523.633187467 Force two-norm initial, final = 0.11974 2.33386e-05 Force max component initial, final = 0.105332 6.00306e-06 Final line search alpha, max atom move = 1 6.00306e-06 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32292 | 0.32292 | 0.32292 | 0.0 | 83.56 Neigh | 0.022088 | 0.022088 | 0.022088 | 0.0 | 5.72 Comm | 0.011379 | 0.011379 | 0.011379 | 0.0 | 2.94 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.08 Other | | 0.02971 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 595544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595544 -523.65327 -523.65327 -126.43938 9.6561267 -35.506077 -353.46818 -523.65327 0 595600 -523.65391 -523.65391 44.974555 -18.381499 4.4870008 148.81816 -523.65391 0 595700 -523.65401 -523.65401 27.821379 8.529314 40.719149 34.215673 -523.65401 0 595800 -523.65401 -523.65401 1.6551159 2.5400751 1.9627956 0.46247693 -523.65401 0 595900 -523.65401 -523.65401 0.038477781 0.02555659 0.049668253 0.0402085 -523.65401 0 596000 -523.65401 -523.65401 0.01551726 0.014300031 0.019459295 0.012792454 -523.65401 0 596100 -523.65401 -523.65401 -1.5847702e-06 5.1786768e-05 -6.6949344e-05 1.0408265e-05 -523.65401 0 596197 -523.65401 -523.65401 -3.3308156e-07 2.4098439e-07 -1.3434433e-06 1.0321425e-07 -523.65401 0 Loop time of 0.587363 on 1 procs for 653 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.653272098 -523.654014034 -523.654014034 Force two-norm initial, final = 0.29518 1.22562e-09 Force max component initial, final = 0.282065 1.07179e-09 Final line search alpha, max atom move = 1 1.07179e-09 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48355 | 0.48355 | 0.48355 | 0.0 | 82.32 Neigh | 0.041044 | 0.041044 | 0.041044 | 0.0 | 6.99 Comm | 0.017605 | 0.017605 | 0.017605 | 0.0 | 3.00 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.08 Other | | 0.04461 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 104 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 : 596197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596197 -523.68966 -523.68966 -326.31558 -271.36124 -45.787926 -661.79757 -523.68966 0 596200 -523.68991 -523.68991 421.81063 621.23879 -189.11968 833.31278 -523.68991 0 596300 -523.69204 -523.69204 -16.043928 -2.0772572 -22.662778 -23.391749 -523.69204 0 596400 -523.69205 -523.69205 0.8175428 4.3223335 2.4802902 -4.3499953 -523.69205 0 596500 -523.69205 -523.69205 -0.041366903 -0.04618078 -0.028862566 -0.049057364 -523.69205 0 596600 -523.69205 -523.69205 -0.00034108297 -0.00032685824 -0.00031228418 -0.00038410648 -523.69205 0 596700 -523.69205 -523.69205 -1.939802e-07 -2.4456273e-07 -1.4493771e-07 -1.9244017e-07 -523.69205 0 596796 -523.69205 -523.69205 -1.0908389e-09 -9.9363461e-10 -5.2127094e-09 2.9338274e-09 -523.69205 0 Loop time of 0.527931 on 1 procs for 599 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.689661746 -523.692049733 -523.692049733 Force two-norm initial, final = 0.592182 6.47838e-12 Force max component initial, final = 0.527977 4.15653e-12 Final line search alpha, max atom move = 1 4.15653e-12 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44417 | 0.44417 | 0.44417 | 0.0 | 84.13 Neigh | 0.02615 | 0.02615 | 0.02615 | 0.0 | 4.95 Comm | 0.015469 | 0.015469 | 0.015469 | 0.0 | 2.93 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.08 Other | | 0.04164 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 596796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596796 -523.74901 -523.74901 -429.43622 -285.63856 -117.78196 -884.88812 -523.74901 0 596800 -523.75056 -523.75056 -863.64898 -577.79224 -1530.4641 -482.69064 -523.75056 0 596900 -523.75291 -523.75291 14.120067 15.104539 13.233395 14.022269 -523.75291 0 597000 -523.75294 -523.75294 4.573987 1.6482679 9.4435579 2.6301351 -523.75294 0 597100 -523.75294 -523.75294 -0.74694747 1.3872232 -0.83946859 -2.788597 -523.75294 0 597200 -523.75294 -523.75294 0.74738971 1.425078 1.1165751 -0.29948397 -523.75294 0 597300 -523.75294 -523.75294 -0.47077951 -0.42825078 -0.11876807 -0.86531968 -523.75294 0 597400 -523.75294 -523.75294 -0.097725885 -0.12507184 -0.15494648 -0.013159336 -523.75294 0 597500 -523.75294 -523.75294 -0.011768399 0.24344169 -0.16941472 -0.10933217 -523.75294 0 597525 -523.75294 -523.75294 0.00021583287 -0.0071442246 0.0025036895 0.0052880337 -523.75294 0 Loop time of 0.647265 on 1 procs for 729 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.74900977 -523.752940049 -523.752940049 Force two-norm initial, final = 0.777118 8.74591e-06 Force max component initial, final = 0.705622 5.69407e-06 Final line search alpha, max atom move = 1 5.69407e-06 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54124 | 0.54124 | 0.54124 | 0.0 | 83.62 Neigh | 0.035708 | 0.035708 | 0.035708 | 0.0 | 5.52 Comm | 0.019048 | 0.019048 | 0.019048 | 0.0 | 2.94 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.08 Other | | 0.05065 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 Neighbor list builds = 90 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 597525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597525 -523.83163 -523.83163 -474.68177 -126.49277 -239.78838 -1057.7642 -523.83163 0 597600 -523.83664 -523.83664 52.231968 11.734413 74.173518 70.787973 -523.83664 0 597700 -523.83682 -523.83682 2.0728251 -2.1360476 2.9135925 5.4409304 -523.83682 0 597800 -523.83684 -523.83684 -0.39340805 0.78274359 -0.70173859 -1.2612291 -523.83684 0 597900 -523.83684 -523.83684 -0.19338496 -1.592418 0.12976554 0.88249759 -523.83684 0 598000 -523.83684 -523.83684 -0.033789497 -0.26545055 0.21159249 -0.04751043 -523.83684 0 598100 -523.83684 -523.83684 -0.0088017219 0.065639062 -0.068527024 -0.023517204 -523.83684 0 598120 -523.83684 -523.83684 -0.024719678 0.01546672 -0.028693034 -0.060932719 -523.83684 0 Loop time of 0.555513 on 1 procs for 595 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.831627594 -523.836838906 -523.836838906 Force two-norm initial, final = 0.908784 6.35071e-05 Force max component initial, final = 0.843002 4.85579e-05 Final line search alpha, max atom move = 1 4.85579e-05 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44252 | 0.44252 | 0.44252 | 0.0 | 79.66 Neigh | 0.054412 | 0.054412 | 0.054412 | 0.0 | 9.79 Comm | 0.017253 | 0.017253 | 0.017253 | 0.0 | 3.11 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.01 Modify | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.08 Other | | 0.0408 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19566 ave 19566 max 19566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19566 Ave neighs/atom = 168.672 Neighbor list builds = 138 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 : 598120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598120 -523.93503 -523.93503 -495.47095 22.183488 -299.16844 -1209.4279 -523.93503 0 598200 -523.94113 -523.94113 8.6873479 -0.12847472 24.241177 1.9493411 -523.94113 0 598300 -523.94136 -523.94136 -1.5769833 3.641502 -0.78554252 -7.5869094 -523.94136 0 598400 -523.94136 -523.94136 1.8813882 2.387254 1.8341876 1.4227231 -523.94136 0 598500 -523.94136 -523.94136 0.27779099 0.42542455 1.001628 -0.59367962 -523.94136 0 598600 -523.94136 -523.94136 0.097989616 0.1448984 0.01334212 0.13572832 -523.94136 0 598677 -523.94136 -523.94136 0.0024839666 0.0086333853 0.00064509264 -0.0018265781 -523.94136 0 Loop time of 0.494818 on 1 procs for 557 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.935026337 -523.941361379 -523.941361379 Force two-norm initial, final = 1.03815 9.0576e-06 Force max component initial, final = 0.963312 6.87184e-06 Final line search alpha, max atom move = 1 6.87184e-06 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41291 | 0.41291 | 0.41291 | 0.0 | 83.45 Neigh | 0.029078 | 0.029078 | 0.029078 | 0.0 | 5.88 Comm | 0.014395 | 0.014395 | 0.014395 | 0.0 | 2.91 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00038862 | 0.00038862 | 0.00038862 | 0.0 | 0.08 Other | | 0.03799 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 598677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598677 -524.05531 -524.05531 -494.09428 124.43664 -272.42404 -1334.2954 -524.05531 0 598700 -524.06147 -524.06147 139.61853 168.68647 196.37224 53.796862 -524.06147 0 598800 -524.06247 -524.06247 10.939996 5.8643359 6.5217419 20.43391 -524.06247 0 598900 -524.06251 -524.06251 -3.3058284 -8.4217338 5.1201372 -6.6158887 -524.06251 0 599000 -524.06252 -524.06252 -0.0037558231 -0.025720089 -0.13176753 0.14622015 -524.06252 0 599100 -524.06252 -524.06252 -0.012516141 0.055647662 -0.071341871 -0.021854214 -524.06252 0 599188 -524.06252 -524.06252 -0.0030740286 -0.0033565631 -0.0018413349 -0.0040241879 -524.06252 0 Loop time of 0.466207 on 1 procs for 511 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.055310053 -524.062515084 -524.062515084 Force two-norm initial, final = 1.14002 1.37613e-05 Force max component initial, final = 1.06217 3.32508e-06 Final line search alpha, max atom move = 1 3.32508e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37972 | 0.37972 | 0.37972 | 0.0 | 81.45 Neigh | 0.036887 | 0.036887 | 0.036887 | 0.0 | 7.91 Comm | 0.014127 | 0.014127 | 0.014127 | 0.0 | 3.03 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.01 Modify | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.08 Other | | 0.03503 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 599188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599188 -524.18716 -524.18716 -485.56182 175.03351 -198.18099 -1433.538 -524.18716 0 599200 -524.19355 -524.19355 457.6818 270.37439 274.03902 828.63199 -524.19355 0 599300 -524.19509 -524.19509 14.163949 -7.0293116 19.13345 30.387709 -524.19509 0 599400 -524.19509 -524.19509 1.5692526 1.9712304 0.21401401 2.5225134 -524.19509 0 599500 -524.19509 -524.19509 0.095873277 0.032111279 0.12103154 0.13447701 -524.19509 0 599600 -524.19509 -524.19509 0.0014187837 -0.00016261556 0.0018358109 0.0025831557 -524.19509 0 599610 -524.19509 -524.19509 -9.9128697e-05 -3.338167e-05 7.4403353e-05 -0.00033840777 -524.19509 0 Loop time of 0.370776 on 1 procs for 422 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 = -524.187156178 -524.19509221 -524.19509221 Force two-norm initial, final = 1.21546 5.97458e-07 Force max component initial, final = 1.14057 2.69262e-07 Final line search alpha, max atom move = 1 2.69262e-07 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31317 | 0.31317 | 0.31317 | 0.0 | 84.46 Neigh | 0.017857 | 0.017857 | 0.017857 | 0.0 | 4.82 Comm | 0.010756 | 0.010756 | 0.010756 | 0.0 | 2.90 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.08 Other | | 0.02862 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 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 : 599610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599610 -524.32577 -524.32577 -563.58179 127.92005 -106.99151 -1711.6739 -524.32577 0 599700 -524.33593 -524.33593 -137.19755 -198.45674 -312.79472 99.658818 -524.33593 0 599800 -524.33621 -524.33621 -14.469984 -31.642755 9.0563325 -20.82353 -524.33621 0 599900 -524.33623 -524.33623 -0.5458384 0.23568084 -1.0069147 -0.86628136 -524.33623 0 600000 -524.33623 -524.33623 0.028121134 0.55533848 0.41770677 -0.88868184 -524.33623 0 600100 -524.33623 -524.33623 0.00024494395 -5.8407972e-05 0.00071629227 7.6947562e-05 -524.33623 0 600122 -524.33623 -524.33623 9.3700433e-05 0.0021715779 -0.0065345456 0.004644069 -524.33623 0 Loop time of 0.477535 on 1 procs for 512 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.325772865 -524.33623447 -524.33623447 Force two-norm initial, final = 1.42281 6.78135e-06 Force max component initial, final = 1.36118 5.19372e-06 Final line search alpha, max atom move = 1 5.19372e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38178 | 0.38178 | 0.38178 | 0.0 | 79.95 Neigh | 0.045434 | 0.045434 | 0.045434 | 0.0 | 9.51 Comm | 0.014782 | 0.014782 | 0.014782 | 0.0 | 3.10 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01 Modify | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.08 Other | | 0.03511 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 118 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 : 600122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600122 -524.47388 -524.47388 -710.43807 -59.502718 -69.025497 -2002.786 -524.47388 0 600200 -524.48642 -524.48642 -6.1082416 -29.386433 4.5131916 6.5485165 -524.48642 0 600300 -524.48654 -524.48654 -5.5741762 -19.829396 -12.907915 16.014782 -524.48654 0 600400 -524.48654 -524.48654 8.2220235 7.0870203 1.2044916 16.374559 -524.48654 0 600500 -524.48654 -524.48654 0.4217773 2.1414847 -1.5331744 0.6570216 -524.48654 0 600600 -524.48654 -524.48654 -0.65408808 -1.4310704 0.69846528 -1.2296591 -524.48654 0 600700 -524.48654 -524.48654 -0.054040878 0.083302404 -0.11020746 -0.13521758 -524.48654 0 600800 -524.48654 -524.48654 -0.18202647 -0.65745988 -0.27596297 0.38734344 -524.48654 0 600900 -524.48654 -524.48654 -0.0020356237 -0.0004684118 -0.0028416777 -0.0027967816 -524.48654 0 601000 -524.48654 -524.48654 -1.1649268e-05 -1.7241428e-05 -1.7970095e-05 2.6371884e-07 -524.48654 0 601100 -524.48654 -524.48654 1.5055022e-07 1.0247868e-07 1.2500194e-08 3.3667177e-07 -524.48654 0 601131 -524.48654 -524.48654 -1.9126862e-09 8.1842962e-09 -2.8233708e-09 -1.1098984e-08 -524.48654 0 Loop time of 0.909643 on 1 procs for 1009 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.473876311 -524.486544431 -524.486544431 Force two-norm initial, final = 1.64937 1.4844e-11 Force max component initial, final = 1.5917 8.82206e-12 Final line search alpha, max atom move = 1 8.82206e-12 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75145 | 0.75145 | 0.75145 | 0.0 | 82.61 Neigh | 0.061081 | 0.061081 | 0.061081 | 0.0 | 6.71 Comm | 0.027192 | 0.027192 | 0.027192 | 0.0 | 2.99 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.08 Other | | 0.06904 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 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 : 601131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601131 -524.63274 -524.63274 -847.73488 -396.42841 -134.70584 -2012.0704 -524.63274 0 601200 -524.64499 -524.64499 -60.798333 -59.837347 -105.9963 -16.561347 -524.64499 0 601300 -524.64526 -524.64526 -1.5899523 -2.5049054 -4.909174 2.6442225 -524.64526 0 601400 -524.64526 -524.64526 1.6936208 0.49574699 1.9685534 2.616562 -524.64526 0 601500 -524.64526 -524.64526 0.25519534 0.39995241 0.30778845 0.057845169 -524.64526 0 601582 -524.64526 -524.64526 0.00038302614 0.00039133366 0.00038365082 0.00037409394 -524.64526 0 Loop time of 0.419553 on 1 procs for 451 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.63273823 -524.645263999 -524.645263999 Force two-norm initial, final = 1.69244 6.73619e-07 Force max component initial, final = 1.59801 3.10577e-07 Final line search alpha, max atom move = 1 3.10577e-07 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33585 | 0.33585 | 0.33585 | 0.0 | 80.05 Neigh | 0.038856 | 0.038856 | 0.038856 | 0.0 | 9.26 Comm | 0.013166 | 0.013166 | 0.013166 | 0.0 | 3.14 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.01 Modify | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.08 Other | | 0.03128 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 99 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 601582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601582 -524.79272 -524.79272 -734.19513 -431.09805 -28.901702 -1742.5856 -524.79272 0 601600 -524.80052 -524.80052 126.74561 152.20986 376.32376 -148.29679 -524.80052 0 601700 -524.80181 -524.80181 31.344491 49.031517 -29.694389 74.696344 -524.80181 0 601800 -524.80188 -524.80188 -0.87792966 7.9191363 -3.9758753 -6.57705 -524.80188 0 601900 -524.80188 -524.80188 0.75228594 5.3091146 -3.1248123 0.072555482 -524.80188 0 602000 -524.80189 -524.80189 -0.050358058 -0.17822994 0.027501976 -0.00034621249 -524.80189 0 602100 -524.80189 -524.80189 0.012971635 0.019356241 0.00815491 0.011403755 -524.80189 0 Loop time of 0.485076 on 1 procs for 518 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.792717493 -524.801885843 -524.801885843 Force two-norm initial, final = 1.48239 1.96941e-05 Force max component initial, final = 1.38303 1.53543e-05 Final line search alpha, max atom move = 1 1.53543e-05 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38626 | 0.38626 | 0.38626 | 0.0 | 79.63 Neigh | 0.047028 | 0.047028 | 0.047028 | 0.0 | 9.70 Comm | 0.015228 | 0.015228 | 0.015228 | 0.0 | 3.14 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00035763 | 0.00035763 | 0.00035763 | 0.0 | 0.07 Other | | 0.03614 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19559 ave 19559 max 19559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19559 Ave neighs/atom = 168.612 Neighbor list builds = 120 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 : 602100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602100 -524.93395 -524.93395 -533.07229 -387.8191 152.22717 -1363.625 -524.93395 0 602200 -524.93949 -524.93949 31.771762 -15.291949 100.38005 10.227188 -524.93949 0 602300 -524.9395 -524.9395 0.4575842 1.2356869 -1.4368447 1.5739103 -524.9395 0 602400 -524.9395 -524.9395 0.14182026 0.11612962 -0.095613504 0.40494465 -524.9395 0 602448 -524.9395 -524.9395 0.011359193 -0.0010787558 0.015037682 0.020118651 -524.9395 0 Loop time of 0.323343 on 1 procs for 348 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 = -524.933946448 -524.93950354 -524.93950354 Force two-norm initial, final = 1.17889 2.50329e-05 Force max component initial, final = 1.0817 1.59607e-05 Final line search alpha, max atom move = 1 1.59607e-05 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26137 | 0.26137 | 0.26137 | 0.0 | 80.83 Neigh | 0.027482 | 0.027482 | 0.027482 | 0.0 | 8.50 Comm | 0.0099056 | 0.0099056 | 0.0099056 | 0.0 | 3.06 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.01 Modify | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.09 Other | | 0.02427 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 602448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602448 -525.04165 -525.04165 -349.48214 -403.59839 315.05398 -959.90202 -525.04165 0 602500 -525.04431 -525.04431 -26.232568 -4.5273147 -14.247617 -59.922772 -525.04431 0 602600 -525.04442 -525.04442 0.34792179 1.056015 1.0793607 -1.0916104 -525.04442 0 602700 -525.04442 -525.04442 -1.5168638 0.71206625 -0.82954756 -4.4331101 -525.04442 0 602800 -525.04442 -525.04442 0.46311933 0.46630065 0.27975546 0.64330188 -525.04442 0 602900 -525.04442 -525.04442 -0.066747396 -0.032314714 -0.078184039 -0.089743434 -525.04442 0 603000 -525.04442 -525.04442 -0.00013643942 -0.00056701271 -0.00060369825 0.00076139271 -525.04442 0 603006 -525.04442 -525.04442 -0.0013078612 -0.00044064482 -0.0013907657 -0.0020921731 -525.04442 0 Loop time of 0.501547 on 1 procs for 558 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.041646988 -525.044423237 -525.044423237 Force two-norm initial, final = 0.895572 2.70353e-06 Force max component initial, final = 0.761185 1.65921e-06 Final line search alpha, max atom move = 1 1.65921e-06 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41483 | 0.41483 | 0.41483 | 0.0 | 82.71 Neigh | 0.033053 | 0.033053 | 0.033053 | 0.0 | 6.59 Comm | 0.014959 | 0.014959 | 0.014959 | 0.0 | 2.98 Output | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.01 Modify | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.08 Other | | 0.03821 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19599 ave 19599 max 19599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19599 Ave neighs/atom = 168.957 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 603006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603006 -525.10813 -525.10813 -197.71129 -465.4972 437.34428 -564.98094 -525.10813 0 603100 -525.10914 -525.10914 -7.0483566 -10.277632 -9.0742126 -1.7932256 -525.10914 0 603200 -525.10914 -525.10914 -1.8735852 -1.7258721 -1.7922564 -2.1026272 -525.10914 0 603300 -525.10914 -525.10914 -1.5477622 -1.9818914 -1.0733161 -1.5880793 -525.10914 0 603400 -525.10914 -525.10914 0.12487154 0.1436914 0.22284027 0.0080829472 -525.10914 0 603500 -525.10914 -525.10914 -0.0046684412 -0.0030501042 -0.0015664298 -0.0093887898 -525.10914 0 603600 -525.10914 -525.10914 -0.0023729232 -0.0017248929 -0.0050860339 -0.0003078427 -525.10914 0 603700 -525.10914 -525.10914 8.2262061e-06 6.6324804e-05 -0.00029233888 0.00025069269 -525.10914 0 603786 -525.10914 -525.10914 -8.5073824e-09 -3.4350152e-08 1.9707367e-08 -1.0879362e-08 -525.10914 0 Loop time of 0.668073 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 = -525.108125294 -525.109143876 -525.109143876 Force two-norm initial, final = 0.691202 4.03115e-11 Force max component initial, final = 0.447927 2.72351e-11 Final line search alpha, max atom move = 1 2.72351e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58257 | 0.58257 | 0.58257 | 0.0 | 87.20 Neigh | 0.01318 | 0.01318 | 0.01318 | 0.0 | 1.97 Comm | 0.0184 | 0.0184 | 0.0184 | 0.0 | 2.75 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.08 Other | | 0.05328 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 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 : 603786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603786 -525.13228 -525.13228 -69.745153 -527.34904 517.32512 -199.21153 -525.13228 0 603800 -525.13248 -525.13248 -2.5001485 30.956826 -72.957906 34.500635 -525.13248 0 603900 -525.1325 -525.1325 -2.7548059 0.12593841 0.1799304 -8.5702865 -525.1325 0 604000 -525.1325 -525.1325 -1.7755804 -2.6600062 0.80204185 -3.4687769 -525.1325 0 604100 -525.1325 -525.1325 0.28575007 -0.96230997 1.1973823 0.62217788 -525.1325 0 604200 -525.1325 -525.1325 0.066931334 -0.022420895 0.13342598 0.089788919 -525.1325 0 604219 -525.1325 -525.1325 -0.056659521 -0.029952243 -0.059202776 -0.080823543 -525.1325 0 Loop time of 0.370086 on 1 procs for 433 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 = -525.132278113 -525.13249849 -525.13249849 Force two-norm initial, final = 0.608681 8.31616e-05 Force max component initial, final = 0.418045 6.40728e-05 Final line search alpha, max atom move = 1 6.40728e-05 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31902 | 0.31902 | 0.31902 | 0.0 | 86.20 Neigh | 0.010977 | 0.010977 | 0.010977 | 0.0 | 2.97 Comm | 0.010352 | 0.010352 | 0.010352 | 0.0 | 2.80 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.02 Modify | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.09 Other | | 0.02936 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 604219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604219 -525.11863 -525.11863 44.095275 -545.00195 557.72115 119.56663 -525.11863 0 604300 -525.11879 -525.11879 3.439887 0.078999069 3.995041 6.2456209 -525.11879 0 604400 -525.11879 -525.11879 2.2804789 1.3463219 3.1878653 2.3072495 -525.11879 0 604500 -525.11879 -525.11879 0.99637957 1.3145274 1.2204862 0.45412515 -525.11879 0 604600 -525.11879 -525.11879 0.017706753 -2.36716e-05 0.065030833 -0.011886903 -525.11879 0 604700 -525.11879 -525.11879 0.002911792 0.0013802402 0.0053731625 0.0019819732 -525.11879 0 604758 -525.11879 -525.11879 0.00070190158 0.001992696 -0.0013884123 0.0015014211 -525.11879 0 Loop time of 0.449953 on 1 procs for 539 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 = -525.118632192 -525.118787874 -525.118787874 Force two-norm initial, final = 0.626121 2.33165e-06 Force max component initial, final = 0.442105 1.58007e-06 Final line search alpha, max atom move = 1 1.58007e-06 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39753 | 0.39753 | 0.39753 | 0.0 | 88.35 Neigh | 0.0031052 | 0.0031052 | 0.0031052 | 0.0 | 0.69 Comm | 0.01223 | 0.01223 | 0.01223 | 0.0 | 2.72 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.01 Modify | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.09 Other | | 0.03662 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 604758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604758 -525.07592 -525.07592 154.68358 -480.74346 564.21533 380.57886 -525.07592 0 604800 -525.07642 -525.07642 -0.23232018 6.8156713 -6.7656233 -0.74700854 -525.07642 0 604900 -525.07643 -525.07643 0.21319736 0.028802394 0.31713274 0.29365696 -525.07643 0 605000 -525.07643 -525.07643 -0.016573975 -0.010216333 -0.019152086 -0.020353507 -525.07643 0 605034 -525.07643 -525.07643 0.0032401044 -0.0051412724 0.022634552 -0.0077729665 -525.07643 0 Loop time of 0.239525 on 1 procs for 276 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.075919956 -525.076433502 -525.076433502 Force two-norm initial, final = 0.667591 1.99275e-05 Force max component initial, final = 0.447264 1.79403e-05 Final line search alpha, max atom move = 1 1.79403e-05 Iterations, force evaluations = 276 552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20355 | 0.20355 | 0.20355 | 0.0 | 84.98 Neigh | 0.010155 | 0.010155 | 0.010155 | 0.0 | 4.24 Comm | 0.0068293 | 0.0068293 | 0.0068293 | 0.0 | 2.85 Output | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.01 Modify | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.09 Other | | 0.01874 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 605034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605034 -525.01558 -525.01558 274.8078 -302.66139 544.49405 582.59074 -525.01558 0 605100 -525.01659 -525.01659 5.9171973 16.074823 4.0223318 -2.3455627 -525.01659 0 605200 -525.01661 -525.01661 -1.7938381 -1.8614311 -2.4643689 -1.0557144 -525.01661 0 605300 -525.01661 -525.01661 -0.76674502 -1.1686106 -1.6578621 0.52623772 -525.01661 0 605400 -525.01661 -525.01661 0.1370827 -0.2365478 1.2062544 -0.55845849 -525.01661 0 605500 -525.01661 -525.01661 -0.0067409736 -0.01157507 0.0145766 -0.023224452 -525.01661 0 605600 -525.01661 -525.01661 -3.0203403e-05 -3.847264e-05 -1.4818299e-05 -3.7319268e-05 -525.01661 0 605614 -525.01661 -525.01661 4.0763635e-07 7.875569e-06 -4.2133251e-06 -2.4393349e-06 -525.01661 0 Loop time of 0.498351 on 1 procs for 580 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 = -525.015583678 -525.016606957 -525.016606957 Force two-norm initial, final = 0.691748 8.93839e-09 Force max component initial, final = 0.46187 6.24572e-09 Final line search alpha, max atom move = 1 6.24572e-09 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.427 | 0.427 | 0.427 | 0.0 | 85.68 Neigh | 0.016574 | 0.016574 | 0.016574 | 0.0 | 3.33 Comm | 0.014224 | 0.014224 | 0.014224 | 0.0 | 2.85 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.09 Other | | 0.04004 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 605614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605614 -524.95057 -524.95057 413.34482 2.7245589 506.29798 731.01191 -524.95057 0 605700 -524.95208 -524.95208 -5.6247967 -7.0321404 -0.3922485 -9.4500011 -524.95208 0 605800 -524.9521 -524.9521 -0.3508407 -0.36308345 -0.68318531 -0.0062533347 -524.9521 0 605900 -524.9521 -524.9521 -0.63170168 -0.32065563 -0.032510146 -1.5419393 -524.9521 0 606000 -524.9521 -524.9521 -0.09595148 -0.20003484 -0.1833743 0.095554697 -524.9521 0 606043 -524.9521 -524.9521 0.10043399 0.060251326 0.12647695 0.11457368 -524.9521 0 Loop time of 0.379153 on 1 procs for 429 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 = -524.950570021 -524.952097817 -524.952097817 Force two-norm initial, final = 0.727292 0.000143653 Force max component initial, final = 0.579627 0.000100301 Final line search alpha, max atom move = 1 0.000100301 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31699 | 0.31699 | 0.31699 | 0.0 | 83.60 Neigh | 0.020661 | 0.020661 | 0.020661 | 0.0 | 5.45 Comm | 0.011267 | 0.011267 | 0.011267 | 0.0 | 2.97 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.01 Modify | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.08 Other | | 0.02987 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 Neighbor list builds = 52 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 606043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606043 -524.89378 -524.89378 534.95007 343.25891 448.29522 813.2961 -524.89378 0 606100 -524.89559 -524.89559 28.267152 47.271491 33.591538 3.938427 -524.89559 0 606200 -524.89563 -524.89563 0.71892317 -0.60047692 4.2514114 -1.4941649 -524.89563 0 606300 -524.89563 -524.89563 1.8693884 4.2978915 0.11055436 1.1997194 -524.89563 0 606400 -524.89563 -524.89563 0.069494218 -0.069959845 0.10451982 0.17392268 -524.89563 0 606500 -524.89563 -524.89563 -0.57254822 -0.51304986 -0.51426355 -0.69033125 -524.89563 0 606600 -524.89563 -524.89563 0.00021651199 0.0061008043 0.0052436083 -0.010694877 -524.89563 0 606700 -524.89563 -524.89563 -8.0208473e-06 0.00013496458 -0.00012644299 -3.2584136e-05 -524.89563 0 606706 -524.89563 -524.89563 1.4911473e-05 3.5287417e-05 6.3740867e-05 -5.4293866e-05 -524.89563 0 Loop time of 0.587635 on 1 procs for 663 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.893780493 -524.895632857 -524.895632857 Force two-norm initial, final = 0.807946 7.25993e-08 Force max component initial, final = 0.64503 5.05695e-08 Final line search alpha, max atom move = 1 5.05695e-08 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48705 | 0.48705 | 0.48705 | 0.0 | 82.88 Neigh | 0.036324 | 0.036324 | 0.036324 | 0.0 | 6.18 Comm | 0.017688 | 0.017688 | 0.017688 | 0.0 | 3.01 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.01 Modify | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.09 Other | | 0.04597 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 92 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 606706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606706 -524.85289 -524.85289 462.73615 302.31901 340.99419 744.89524 -524.85289 0 606800 -524.85431 -524.85431 -2.5523943 2.1363321 -10.190797 0.39728215 -524.85431 0 606900 -524.85431 -524.85431 -1.7141356 -2.705488 -1.7273117 -0.70960721 -524.85431 0 607000 -524.85432 -524.85432 1.2186776 0.78695667 2.0219948 0.8470812 -524.85432 0 607100 -524.85432 -524.85432 0.0043820235 0.085748647 -0.05386651 -0.018736066 -524.85432 0 607105 -524.85432 -524.85432 -0.013331846 -0.007960483 -0.014619092 -0.017415962 -524.85432 0 Loop time of 0.353565 on 1 procs for 399 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 = -524.85289216 -524.85431572 -524.85431572 Force two-norm initial, final = 0.710674 2.31425e-05 Force max component initial, final = 0.590975 1.38182e-05 Final line search alpha, max atom move = 1 1.38182e-05 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29351 | 0.29351 | 0.29351 | 0.0 | 83.01 Neigh | 0.021809 | 0.021809 | 0.021809 | 0.0 | 6.17 Comm | 0.0105 | 0.0105 | 0.0105 | 0.0 | 2.97 Output | 5.7459e-05 | 5.7459e-05 | 5.7459e-05 | 0.0 | 0.02 Modify | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.09 Other | | 0.02737 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 607105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607105 -524.82285 -524.82285 206.388 -137.60205 198.73914 558.02692 -524.82285 0 607200 -524.82348 -524.82348 -11.58896 -7.9652004 -4.0164081 -22.78527 -524.82348 0 607300 -524.8235 -524.8235 0.3826233 -0.14915735 0.66152674 0.63550051 -524.8235 0 607400 -524.8235 -524.8235 0.030236282 0.23618526 -0.051696831 -0.093779581 -524.8235 0 607451 -524.8235 -524.8235 -0.010976482 -0.027600308 -0.077253056 0.071923918 -524.8235 0 Loop time of 0.310549 on 1 procs for 346 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 = -524.822847749 -524.823497076 -524.823497076 Force two-norm initial, final = 0.491535 9.8844e-05 Force max component initial, final = 0.442847 6.13153e-05 Final line search alpha, max atom move = 1 6.13153e-05 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25398 | 0.25398 | 0.25398 | 0.0 | 81.78 Neigh | 0.023337 | 0.023337 | 0.023337 | 0.0 | 7.51 Comm | 0.0093877 | 0.0093877 | 0.0093877 | 0.0 | 3.02 Output | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.01 Modify | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.09 Other | | 0.02354 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 607451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607451 -524.79983 -524.79983 171.20687 -87.182285 106.18745 494.61546 -524.79983 0 607500 -524.80023 -524.80023 -0.27741169 -1.8001892 -2.9153978 3.8833519 -524.80023 0 607600 -524.80025 -524.80025 -0.63483728 -0.53072431 -0.89493621 -0.47885132 -524.80025 0 607700 -524.80025 -524.80025 -0.66311209 -0.75166717 -0.22754124 -1.0101279 -524.80025 0 607800 -524.80025 -524.80025 -0.0606844 -0.070670246 -0.09103198 -0.020350974 -524.80025 0 607900 -524.80025 -524.80025 0.0011560639 -0.0049823582 -0.011592107 0.020042657 -524.80025 0 607916 -524.80025 -524.80025 0.00021816456 -0.010775855 0.0058981311 0.0055322174 -524.80025 0 Loop time of 0.391497 on 1 procs for 465 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.799833685 -524.800254121 -524.800254121 Force two-norm initial, final = 0.412047 1.07226e-05 Force max component initial, final = 0.392579 8.55429e-06 Final line search alpha, max atom move = 1 8.55429e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33672 | 0.33672 | 0.33672 | 0.0 | 86.01 Neigh | 0.011675 | 0.011675 | 0.011675 | 0.0 | 2.98 Comm | 0.01108 | 0.01108 | 0.01108 | 0.0 | 2.83 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.09 Other | | 0.03161 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 607916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607916 -524.7856 -524.7856 176.48289 45.277683 24.327945 459.84303 -524.7856 0 608000 -524.78591 -524.78591 2.1386634 1.9524063 2.3401186 2.1234654 -524.78591 0 608100 -524.78591 -524.78591 -0.30098054 -0.20391425 -0.15834107 -0.54068631 -524.78591 0 608200 -524.78591 -524.78591 -0.12974706 -0.54631064 -0.31887695 0.47594642 -524.78591 0 608300 -524.78591 -524.78591 0.19859675 0.35406733 0.36357875 -0.12185583 -524.78591 0 608400 -524.78591 -524.78591 -0.0014225418 -0.00030105097 -0.00051485464 -0.0034517197 -524.78591 0 608500 -524.78591 -524.78591 -1.4293342e-05 -9.5083474e-06 -7.213129e-06 -2.6158549e-05 -524.78591 0 608600 -524.78591 -524.78591 -3.3082165e-08 -6.008708e-08 -8.1400537e-08 4.2241123e-08 -524.78591 0 608665 -524.78591 -524.78591 5.1747482e-07 6.018304e-07 4.7726714e-07 4.7332693e-07 -524.78591 0 Loop time of 0.620762 on 1 procs for 749 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.785600334 -524.785909845 -524.785909845 Force two-norm initial, final = 0.369643 7.17709e-10 Force max component initial, final = 0.365025 4.77793e-10 Final line search alpha, max atom move = 1 4.77793e-10 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54246 | 0.54246 | 0.54246 | 0.0 | 87.39 Neigh | 0.0096052 | 0.0096052 | 0.0096052 | 0.0 | 1.55 Comm | 0.017314 | 0.017314 | 0.017314 | 0.0 | 2.79 Output | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.01 Modify | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.09 Other | | 0.05075 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 608665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608665 -524.78048 -524.78048 190.1167 177.72428 -51.709508 444.33532 -524.78048 0 608700 -524.78072 -524.78072 -58.183117 10.119685 -89.800991 -94.868044 -524.78072 0 608800 -524.78076 -524.78076 -0.31144929 -2.7500746 0.9453353 0.87039141 -524.78076 0 608900 -524.78076 -524.78076 -0.41635762 -1.2161384 -0.18147656 0.14854208 -524.78076 0 609000 -524.78076 -524.78076 -0.056014 -0.1240731 -0.019714636 -0.024254267 -524.78076 0 609100 -524.78076 -524.78076 3.2500108e-05 -0.00015866492 -5.6090695e-06 0.00026177431 -524.78076 0 609129 -524.78076 -524.78076 -0.0048923146 -0.0052484204 -0.0031833502 -0.0062451732 -524.78076 0 Loop time of 0.402088 on 1 procs for 464 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 = -524.780482466 -524.780762912 -524.780762912 Force two-norm initial, final = 0.384398 6.96775e-06 Force max component initial, final = 0.35276 4.95791e-06 Final line search alpha, max atom move = 1 4.95791e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33637 | 0.33637 | 0.33637 | 0.0 | 83.65 Neigh | 0.021657 | 0.021657 | 0.021657 | 0.0 | 5.39 Comm | 0.012003 | 0.012003 | 0.012003 | 0.0 | 2.99 Output | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.01 Modify | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.08 Other | | 0.03168 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 609129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609129 -524.7846 -524.7846 114.98339 95.470057 -139.90335 389.38345 -524.7846 0 609200 -524.78484 -524.78484 -3.8341503 -5.7563328 -2.115436 -3.6306821 -524.78484 0 609300 -524.78486 -524.78486 -2.764296 -5.521063 -0.11597432 -2.6558507 -524.78486 0 609400 -524.78486 -524.78486 -0.81516615 -2.1457421 0.0071537879 -0.30691013 -524.78486 0 609500 -524.78486 -524.78486 0.02417128 0.010398745 0.024635847 0.037479247 -524.78486 0 609525 -524.78486 -524.78486 0.018552404 0.024345154 0.026832397 0.0044796617 -524.78486 0 Loop time of 0.340865 on 1 procs for 396 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 = -524.784600835 -524.784858477 -524.784858477 Force two-norm initial, final = 0.343127 3.08964e-05 Force max component initial, final = 0.309177 2.13095e-05 Final line search alpha, max atom move = 1 2.13095e-05 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28792 | 0.28792 | 0.28792 | 0.0 | 84.47 Neigh | 0.014895 | 0.014895 | 0.014895 | 0.0 | 4.37 Comm | 0.010107 | 0.010107 | 0.010107 | 0.0 | 2.97 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.02 Modify | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.11 Other | | 0.02752 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 609525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609525 -524.80301 -524.80301 -111.24737 -308.917 -254.59173 229.76661 -524.80301 0 609600 -524.80339 -524.80339 -2.076212 -4.1737452 3.3799924 -5.4348831 -524.80339 0 609700 -524.80339 -524.80339 -0.28419017 0.4862653 -2.9832117 1.6443759 -524.80339 0 609800 -524.80339 -524.80339 1.6986067 2.8145976 1.201147 1.0800756 -524.80339 0 609900 -524.80339 -524.80339 0.013568665 0.12229523 -0.04704443 -0.034544806 -524.80339 0 610000 -524.80339 -524.80339 -9.3587732e-05 -0.00090470946 -0.002183265 0.0028072113 -524.80339 0 610039 -524.80339 -524.80339 0.0006764772 0.0021928746 0.00068340485 -0.00084684784 -524.80339 0 Loop time of 0.439155 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 = -524.80301072 -524.803389648 -524.803389648 Force two-norm initial, final = 0.382915 2.23457e-06 Force max component initial, final = 0.245308 1.74143e-06 Final line search alpha, max atom move = 1 1.74143e-06 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37234 | 0.37234 | 0.37234 | 0.0 | 84.79 Neigh | 0.018055 | 0.018055 | 0.018055 | 0.0 | 4.11 Comm | 0.012901 | 0.012901 | 0.012901 | 0.0 | 2.94 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00038242 | 0.00038242 | 0.00038242 | 0.0 | 0.09 Other | | 0.03542 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 610039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610039 -524.8378 -524.8378 -138.80898 -236.19879 -325.38697 145.15883 -524.8378 0 610100 -524.83826 -524.83826 -0.010988971 -0.24887435 -0.13835776 0.3542652 -524.83826 0 610200 -524.83826 -524.83826 0.15831421 0.30940697 0.28549705 -0.11996139 -524.83826 0 610300 -524.83826 -524.83826 0.00026789934 -0.00086788765 -0.0002071831 0.0018787688 -524.83826 0 610336 -524.83826 -524.83826 0.00042609006 0.00012178162 0.00040198048 0.00075450808 -524.83826 0 Loop time of 0.24931 on 1 procs for 297 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 = -524.837795249 -524.838264148 -524.838264148 Force two-norm initial, final = 0.36202 1.13654e-06 Force max component initial, final = 0.258369 5.99008e-07 Final line search alpha, max atom move = 1 5.99008e-07 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21569 | 0.21569 | 0.21569 | 0.0 | 86.51 Neigh | 0.005481 | 0.005481 | 0.005481 | 0.0 | 2.20 Comm | 0.007092 | 0.007092 | 0.007092 | 0.0 | 2.84 Output | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.01 Modify | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.09 Other | | 0.0208 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 610336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610336 -524.881 -524.881 -82.496073 61.163048 -368.24366 59.592388 -524.881 0 610400 -524.88139 -524.88139 0.1906352 -0.3941557 1.1317135 -0.16565218 -524.88139 0 610444 -524.88139 -524.88139 0.0029426198 0.053800562 -0.0009439653 -0.044028738 -524.88139 0 Loop time of 0.091907 on 1 procs for 108 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.880998988 -524.881388294 -524.881388294 Force two-norm initial, final = 0.320795 5.99441e-05 Force max component initial, final = 0.292372 4.27113e-05 Final line search alpha, max atom move = 1 4.27113e-05 Iterations, force evaluations = 108 216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078605 | 0.078605 | 0.078605 | 0.0 | 85.53 Neigh | 0.0031362 | 0.0031362 | 0.0031362 | 0.0 | 3.41 Comm | 0.0026472 | 0.0026472 | 0.0026472 | 0.0 | 2.88 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.01 Modify | 7.7486e-05 | 7.7486e-05 | 7.7486e-05 | 0.0 | 0.08 Other | | 0.007429 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 610444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610444 -524.92044 -524.92044 -73.433886 272.47766 -405.73102 -87.048301 -524.92044 0 610500 -524.92075 -524.92075 -2.2608294 -7.0530929 3.9544009 -3.683796 -524.92075 0 610600 -524.92075 -524.92075 0.11871214 0.097762166 0.12196583 0.13640843 -524.92075 0 610700 -524.92075 -524.92075 -0.015806485 -0.023486615 -0.01214472 -0.011788122 -524.92075 0 610765 -524.92075 -524.92075 -0.049895352 -0.076319017 -0.037495194 -0.035871846 -524.92075 0 Loop time of 0.270344 on 1 procs for 321 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 = -524.920441661 -524.920748301 -524.920748301 Force two-norm initial, final = 0.404364 7.40684e-05 Force max component initial, final = 0.322117 6.05793e-05 Final line search alpha, max atom move = 1 6.05793e-05 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2335 | 0.2335 | 0.2335 | 0.0 | 86.37 Neigh | 0.0070124 | 0.0070124 | 0.0070124 | 0.0 | 2.59 Comm | 0.0076921 | 0.0076921 | 0.0076921 | 0.0 | 2.85 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.01 Modify | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.09 Other | | 0.02188 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 610765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610765 -524.9441 -524.9441 -66.35462 373.10555 -426.84315 -145.32626 -524.9441 0 610800 -524.94428 -524.94428 3.9896436 3.0898118 -1.7049316 10.584051 -524.94428 0 610900 -524.94428 -524.94428 0.22742765 -0.42208262 0.050519014 1.0538466 -524.94428 0 611000 -524.94428 -524.94428 0.0053794825 0.025384836 -0.0061850537 -0.0030613347 -524.94428 0 611026 -524.94428 -524.94428 0.0028724238 0.011591257 0.00038280225 -0.003356788 -524.94428 0 Loop time of 0.222638 on 1 procs for 261 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 = -524.944102732 -524.944283616 -524.944283616 Force two-norm initial, final = 0.467776 1.04033e-05 Force max component initial, final = 0.338861 9.19988e-06 Final line search alpha, max atom move = 1 9.19988e-06 Iterations, force evaluations = 261 522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18966 | 0.18966 | 0.18966 | 0.0 | 85.19 Neigh | 0.0085459 | 0.0085459 | 0.0085459 | 0.0 | 3.84 Comm | 0.0065062 | 0.0065062 | 0.0065062 | 0.0 | 2.92 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.02 Modify | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.09 Other | | 0.01769 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 611026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611026 -524.94219 -524.94219 6.7950493 417.61835 -413.91142 16.678226 -524.94219 0 611100 -524.94225 -524.94225 -0.073585231 0.078892124 -0.25724564 -0.04240218 -524.94225 0 611200 -524.94225 -524.94225 -0.021235653 0.092641255 -0.15474991 -0.0015983098 -524.94225 0 611297 -524.94225 -524.94225 0.01710998 0.034247791 -0.0084503349 0.025532485 -524.94225 0 Loop time of 0.219529 on 1 procs for 271 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.9421875 -524.942254244 -524.942254244 Force two-norm initial, final = 0.466984 3.68915e-05 Force max component initial, final = 0.331524 2.71821e-05 Final line search alpha, max atom move = 1 2.71821e-05 Iterations, force evaluations = 271 542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1949 | 0.1949 | 0.1949 | 0.0 | 88.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0060201 | 0.0060201 | 0.0060201 | 0.0 | 2.74 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.01 Modify | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.09 Other | | 0.01838 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 611297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611297 -524.90872 -524.90872 69.717871 392.51372 -375.56898 192.20887 -524.90872 0 611300 -524.90881 -524.90881 -58.660922 -302.82979 -83.378175 210.2252 -524.90881 0 611400 -524.909 -524.909 -3.8993022 -3.2471842 -3.3827797 -5.0679428 -524.909 0 611500 -524.909 -524.909 -0.018905153 -0.019475455 -0.035714651 -0.0015253536 -524.909 0 611600 -524.909 -524.909 0.017678852 0.003590487 0.020799141 0.028646927 -524.909 0 611687 -524.909 -524.909 -0.0015095565 -0.053794261 0.046431302 0.0028342898 -524.909 0 Loop time of 0.324047 on 1 procs for 390 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.908719118 -524.909004025 -524.909004025 Force two-norm initial, final = 0.463533 5.66193e-05 Force max component initial, final = 0.311596 4.26995e-05 Final line search alpha, max atom move = 1 4.26995e-05 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28101 | 0.28101 | 0.28101 | 0.0 | 86.72 Neigh | 0.0068541 | 0.0068541 | 0.0068541 | 0.0 | 2.12 Comm | 0.0092251 | 0.0092251 | 0.0092251 | 0.0 | 2.85 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.02 Modify | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.09 Other | | 0.02661 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 611687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611687 -524.84292 -524.84292 82.116658 313.17836 -316.85024 250.02186 -524.84292 0 611700 -524.84367 -524.84367 -27.892357 -2.5794173 -147.98131 66.88366 -524.84367 0 611800 -524.84374 -524.84374 -0.35462667 -0.40102824 -0.19348612 -0.46936566 -524.84374 0 611900 -524.84374 -524.84374 0.1931394 0.088242576 -0.051380882 0.5425565 -524.84374 0 612000 -524.84374 -524.84374 0.13540696 -0.28784495 0.35515498 0.33891087 -524.84374 0 612100 -524.84374 -524.84374 -0.0012522086 0.025393871 0.028168769 -0.057319266 -524.84374 0 612200 -524.84374 -524.84374 -0.00055950856 -0.00039521102 -0.00028768736 -0.0009956273 -524.84374 0 612300 -524.84374 -524.84374 1.4925893e-07 -3.2784912e-06 3.0713851e-06 6.5488295e-07 -524.84374 0 Loop time of 0.509706 on 1 procs for 613 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.842924778 -524.843741177 -524.843741177 Force two-norm initial, final = 0.430594 3.77264e-09 Force max component initial, final = 0.251544 2.60266e-09 Final line search alpha, max atom move = 1 2.60266e-09 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44084 | 0.44084 | 0.44084 | 0.0 | 86.49 Neigh | 0.012186 | 0.012186 | 0.012186 | 0.0 | 2.39 Comm | 0.014505 | 0.014505 | 0.014505 | 0.0 | 2.85 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.09 Other | | 0.04164 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 612300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612300 -524.74824 -524.74824 130.71203 261.5134 -220.78182 351.40451 -524.74824 0 612400 -524.75007 -524.75007 -3.0549298 -9.5940935 -5.8902449 6.3195489 -524.75007 0 612500 -524.75008 -524.75008 -1.1983986 -5.810981 2.9189934 -0.70320822 -524.75008 0 612600 -524.75008 -524.75008 1.5875068 1.1475488 2.5921799 1.0227916 -524.75008 0 612700 -524.75008 -524.75008 -0.19285315 -0.52802105 0.06474542 -0.11528382 -524.75008 0 612800 -524.75008 -524.75008 7.0574937e-06 -0.0003935892 -0.0006331314 0.0010478931 -524.75008 0 612831 -524.75008 -524.75008 -0.00044594231 -0.00069776141 -0.00017891493 -0.00046115059 -524.75008 0 Loop time of 0.456421 on 1 procs for 531 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.748244976 -524.750079178 -524.750079178 Force two-norm initial, final = 0.446969 9.95324e-07 Force max component initial, final = 0.279 5.54037e-07 Final line search alpha, max atom move = 1 5.54037e-07 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38309 | 0.38309 | 0.38309 | 0.0 | 83.93 Neigh | 0.022323 | 0.022323 | 0.022323 | 0.0 | 4.89 Comm | 0.013743 | 0.013743 | 0.013743 | 0.0 | 3.01 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.01 Modify | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.09 Other | | 0.03679 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 612831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612831 -524.63194 -524.63194 248.76027 272.26799 -84.35509 558.3679 -524.63194 0 612900 -524.63544 -524.63544 -12.606069 -27.297276 -12.928035 2.4071034 -524.63544 0 613000 -524.6355 -524.6355 -2.4891506 -3.308413 -3.0008857 -1.1581532 -524.6355 0 613100 -524.6355 -524.6355 0.02292394 0.76538628 -0.2942706 -0.40234386 -524.6355 0 613200 -524.6355 -524.6355 0.030778726 0.13695704 -0.045170404 0.00054953723 -524.6355 0 613259 -524.6355 -524.6355 0.00044870143 0.0011678898 -0.0007842532 0.00096246766 -524.6355 0 Loop time of 0.371878 on 1 procs for 428 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 = -524.631941596 -524.635498528 -524.635498528 Force two-norm initial, final = 0.578807 5.36722e-06 Force max component initial, final = 0.44339 1.07726e-06 Final line search alpha, max atom move = 1 1.07726e-06 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30817 | 0.30817 | 0.30817 | 0.0 | 82.87 Neigh | 0.022395 | 0.022395 | 0.022395 | 0.0 | 6.02 Comm | 0.011348 | 0.011348 | 0.011348 | 0.0 | 3.05 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.09 Other | | 0.02959 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 613259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613259 -524.5047 -524.5047 370.41865 283.84914 44.46976 782.93707 -524.5047 0 613300 -524.51005 -524.51005 -61.527776 -42.447424 -40.094565 -102.04134 -524.51005 0 613400 -524.51027 -524.51027 0.37628269 0.9926595 -0.062730355 0.19891892 -524.51027 0 613500 -524.51027 -524.51027 0.15245029 0.27266532 0.88683199 -0.70214645 -524.51027 0 613600 -524.51027 -524.51027 -0.0021966682 0.30050585 0.11432833 -0.42142418 -524.51027 0 613700 -524.51027 -524.51027 0.10027141 0.096305582 0.15316262 0.051346029 -524.51027 0 613800 -524.51027 -524.51027 0.0084057073 0.036337609 0.011732856 -0.022853344 -524.51027 0 613900 -524.51027 -524.51027 0.025852637 0.0045800562 -0.067140453 0.14011831 -524.51027 0 614000 -524.51027 -524.51027 0.057387543 0.10261718 0.064470448 0.0050749973 -524.51027 0 614035 -524.51027 -524.51027 -0.004074477 0.0020929868 0.012106129 -0.026422546 -524.51027 0 Loop time of 0.659146 on 1 procs for 776 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.5047029 -524.510268167 -524.510268167 Force two-norm initial, final = 0.751902 2.3345e-05 Force max component initial, final = 0.621899 2.09887e-05 Final line search alpha, max atom move = 1 2.09887e-05 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55835 | 0.55835 | 0.55835 | 0.0 | 84.71 Neigh | 0.027823 | 0.027823 | 0.027823 | 0.0 | 4.22 Comm | 0.019366 | 0.019366 | 0.019366 | 0.0 | 2.94 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.08 Other | | 0.05295 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 73 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 614035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614035 -524.37551 -524.37551 353.18078 98.272283 66.27627 894.99378 -524.37551 0 614100 -524.38158 -524.38158 8.4389066 -49.855399 83.472655 -8.3005358 -524.38158 0 614200 -524.38172 -524.38172 10.060911 -0.46447579 9.5866061 21.060604 -524.38172 0 614300 -524.38173 -524.38173 -0.53752108 -0.92345468 -0.76891334 0.079804787 -524.38173 0 614400 -524.38173 -524.38173 0.035575031 0.099691859 -0.10179355 0.10882678 -524.38173 0 614500 -524.38173 -524.38173 0.092903925 0.12030161 0.083313349 0.075096817 -524.38173 0 614545 -524.38173 -524.38173 -0.0058323685 -0.017457417 0.0069401979 -0.0069798868 -524.38173 0 Loop time of 0.455872 on 1 procs for 510 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.375513788 -524.381729966 -524.381729966 Force two-norm initial, final = 0.808191 2.58378e-05 Force max component initial, final = 0.711206 1.38795e-05 Final line search alpha, max atom move = 1 1.38795e-05 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36749 | 0.36749 | 0.36749 | 0.0 | 80.61 Neigh | 0.038812 | 0.038812 | 0.038812 | 0.0 | 8.51 Comm | 0.014344 | 0.014344 | 0.014344 | 0.0 | 3.15 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01 Modify | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 0.08 Other | | 0.03478 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 102 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 614545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614545 -524.24442 -524.24442 177.73814 -271.61257 -33.486917 838.3139 -524.24442 0 614600 -524.25001 -524.25001 136.27249 78.452477 209.73958 120.62542 -524.25001 0 614700 -524.25028 -524.25028 2.7324361 7.4141474 -4.8451949 5.6283558 -524.25028 0 614800 -524.25028 -524.25028 -1.2389222 0.73606659 -5.0149502 0.56211716 -524.25028 0 614900 -524.25028 -524.25028 -0.65455575 -1.5760085 0.1897038 -0.57736253 -524.25028 0 615000 -524.25029 -524.25029 0.082940165 0.034063609 0.1276423 0.087114586 -524.25029 0 615047 -524.25029 -524.25029 -0.0016181509 -0.0042260231 -0.00052173576 -0.00010669394 -524.25029 0 Loop time of 0.449719 on 1 procs for 502 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 = -524.244424505 -524.250285095 -524.250285095 Force two-norm initial, final = 0.785702 3.71928e-06 Force max component initial, final = 0.666459 3.36149e-06 Final line search alpha, max atom move = 1 3.36149e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36715 | 0.36715 | 0.36715 | 0.0 | 81.64 Neigh | 0.033747 | 0.033747 | 0.033747 | 0.0 | 7.50 Comm | 0.013808 | 0.013808 | 0.013808 | 0.0 | 3.07 Output | 6.4373e-05 | 6.4373e-05 | 6.4373e-05 | 0.0 | 0.01 Modify | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.08 Other | | 0.0346 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 615047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615047 -524.11351 -524.11351 232.41059 -277.33436 71.66204 902.90408 -524.11351 0 615100 -524.1193 -524.1193 -39.130902 18.233374 -133.48946 -2.1366223 -524.1193 0 615200 -524.11957 -524.11957 -13.167268 -15.447931 -10.337925 -13.715948 -524.11957 0 615300 -524.11958 -524.11958 -0.64435057 -0.23528203 -1.2370334 -0.46073627 -524.11958 0 615400 -524.11958 -524.11958 0.0075628309 0.01965089 0.039775124 -0.036737521 -524.11958 0 615437 -524.11958 -524.11958 -0.001947492 -0.0020340512 -0.019847894 0.016039469 -524.11958 0 Loop time of 0.353138 on 1 procs for 390 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 = -524.113505518 -524.119575928 -524.119575928 Force two-norm initial, final = 0.832127 4.48282e-05 Force max component initial, final = 0.718072 1.57896e-05 Final line search alpha, max atom move = 1 1.57896e-05 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2864 | 0.2864 | 0.2864 | 0.0 | 81.10 Neigh | 0.029002 | 0.029002 | 0.029002 | 0.0 | 8.21 Comm | 0.010774 | 0.010774 | 0.010774 | 0.0 | 3.05 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.08 Other | | 0.02662 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 615437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615437 -524.11963 -524.11963 0.16869747 0.062209049 0.65842736 -0.21454401 -524.11963 0 615500 -524.11963 -524.11963 -0.0041974237 -0.0060047624 -0.0053391194 -0.0012483893 -524.11963 0 615600 -524.11963 -524.11963 -1.2515072e-05 -1.1828407e-05 -1.3240433e-05 -1.2476374e-05 -524.11963 0 615686 -524.11963 -524.11963 -1.3543591e-06 -2.5569527e-06 -2.0760259e-06 5.6990141e-07 -524.11963 0 Loop time of 0.205091 on 1 procs for 249 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 = -524.119629944 -524.119629945 -524.119629945 Force two-norm initial, final = 0.000559192 2.66621e-09 Force max component initial, final = 0.000523861 2.03438e-09 Final line search alpha, max atom move = 1 2.03438e-09 Iterations, force evaluations = 249 498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18256 | 0.18256 | 0.18256 | 0.0 | 89.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0054841 | 0.0054841 | 0.0054841 | 0.0 | 2.67 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.02 Modify | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.09 Other | | 0.01684 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 615686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615686 -523.99036 -523.99036 276.34342 -233.85273 160.81889 902.0641 -523.99036 0 615700 -523.99506 -523.99506 -85.082152 -69.313152 -38.537022 -147.39628 -523.99506 0 615800 -523.99629 -523.99629 19.027859 19.69871 20.876871 16.507996 -523.99629 0 615900 -523.9963 -523.9963 0.614574 2.0165347 0.56510486 -0.73791758 -523.9963 0 616000 -523.9963 -523.9963 -0.2228366 0.19352569 -0.52166052 -0.34037498 -523.9963 0 616100 -523.9963 -523.9963 -0.011864287 0.16814088 0.15455604 -0.35828978 -523.9963 0 616167 -523.9963 -523.9963 -0.004874054 0.062653076 -0.078731251 0.0014560132 -523.9963 0 Loop time of 0.424103 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 = -523.990363255 -523.996295885 -523.996295885 Force two-norm initial, final = 0.825442 0.000108442 Force max component initial, final = 0.717705 6.26612e-05 Final line search alpha, max atom move = 1 6.26612e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35318 | 0.35318 | 0.35318 | 0.0 | 83.28 Neigh | 0.025143 | 0.025143 | 0.025143 | 0.0 | 5.93 Comm | 0.012543 | 0.012543 | 0.012543 | 0.0 | 2.96 Output | 6.0558e-05 | 6.0558e-05 | 6.0558e-05 | 0.0 | 0.01 Modify | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.08 Other | | 0.03284 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 616167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616167 -523.88059 -523.88059 316.4832 -140.82208 228.60303 861.66866 -523.88059 0 616200 -523.88542 -523.88542 69.01743 -52.616817 167.58786 92.081245 -523.88542 0 616300 -523.88601 -523.88601 3.253632 6.3345176 3.6777671 -0.25138886 -523.88601 0 616400 -523.88602 -523.88602 6.2715491 6.9999427 6.6099276 5.204777 -523.88602 0 616500 -523.88602 -523.88602 0.0061705279 -0.014293269 0.17187935 -0.1390745 -523.88602 0 616514 -523.88602 -523.88602 0.00089529672 0.0017580333 -0.0002099391 0.001137796 -523.88602 0 Loop time of 0.33528 on 1 procs for 347 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 = -523.880590396 -523.886019026 -523.886019026 Force two-norm initial, final = 0.783979 1.91649e-05 Force max component initial, final = 0.685892 4.12695e-06 Final line search alpha, max atom move = 1 4.12695e-06 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25511 | 0.25511 | 0.25511 | 0.0 | 76.09 Neigh | 0.044921 | 0.044921 | 0.044921 | 0.0 | 13.40 Comm | 0.011071 | 0.011071 | 0.011071 | 0.0 | 3.30 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.01 Modify | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.07 Other | | 0.02389 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 114 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 616514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616514 -523.78869 -523.78869 342.71229 1.2192787 238.2167 788.70088 -523.78869 0 616600 -523.79322 -523.79322 0.99427788 -32.496488 -86.557372 122.03669 -523.79322 0 616700 -523.79332 -523.79332 10.116405 15.210965 2.636036 12.502215 -523.79332 0 616800 -523.79332 -523.79332 0.55966259 2.9954153 -2.5395274 1.2230999 -523.79332 0 616900 -523.79332 -523.79332 0.23946261 0.24261397 0.38742636 0.088347499 -523.79332 0 617000 -523.79332 -523.79332 -0.31755596 -0.37695897 -0.48616186 -0.089547064 -523.79332 0 617100 -523.79332 -523.79332 -0.014877551 -0.0024529348 -0.022083475 -0.020096243 -523.79332 0 617200 -523.79332 -523.79332 -0.0015841132 -0.0012742682 -0.00021848174 -0.0032595895 -523.79332 0 617244 -523.79332 -523.79332 1.407617e-05 -0.0002919515 -0.00015229458 0.00048647458 -523.79332 0 Loop time of 0.673962 on 1 procs for 730 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.788694667 -523.793323198 -523.793323198 Force two-norm initial, final = 0.712791 4.79985e-07 Force max component initial, final = 0.628137 3.87464e-07 Final line search alpha, max atom move = 1 3.87464e-07 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53651 | 0.53651 | 0.53651 | 0.0 | 79.61 Neigh | 0.064672 | 0.064672 | 0.064672 | 0.0 | 9.60 Comm | 0.021233 | 0.021233 | 0.021233 | 0.0 | 3.15 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.09 Other | | 0.05088 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 163 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 : 617244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617244 -523.7178 -523.7178 342.12046 182.77186 155.30675 688.28276 -523.7178 0 617300 -523.72124 -523.72124 -219.43331 -113.43107 -298.88461 -245.98425 -523.72124 0 617400 -523.7214 -523.7214 -5.5255519 -2.5973355 -27.276146 13.296826 -523.7214 0 617500 -523.72141 -523.72141 2.6545334 4.0732212 0.038572423 3.8518065 -523.72141 0 617600 -523.72141 -523.72141 -0.1365979 -0.32864656 -0.019568399 -0.061578747 -523.72141 0 617700 -523.72141 -523.72141 -0.00056705629 0.0034322837 -0.0070274746 0.001894022 -523.72141 0 617800 -523.72141 -523.72141 -2.43718e-05 9.6507341e-07 -1.2238392e-05 -6.1842081e-05 -523.72141 0 617816 -523.72141 -523.72141 -3.5278524e-06 -7.635857e-06 2.0829996e-06 -5.0306997e-06 -523.72141 0 Loop time of 0.505024 on 1 procs for 572 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 = -523.717799317 -523.72140774 -523.72140774 Force two-norm initial, final = 0.626297 1.00095e-08 Force max component initial, final = 0.54846 6.08761e-09 Final line search alpha, max atom move = 1 6.08761e-09 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41981 | 0.41981 | 0.41981 | 0.0 | 83.13 Neigh | 0.030021 | 0.030021 | 0.030021 | 0.0 | 5.94 Comm | 0.015136 | 0.015136 | 0.015136 | 0.0 | 3.00 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.08 Other | | 0.03957 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 617816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617816 -523.66941 -523.66941 311.58227 334.18933 33.187654 567.36984 -523.66941 0 617900 -523.67179 -523.67179 39.921324 33.2375 -23.33021 109.85668 -523.67179 0 618000 -523.67192 -523.67192 -6.776089 -8.3545842 4.177223 -16.150906 -523.67192 0 618100 -523.67193 -523.67193 0.86666651 1.23561 0.28311872 1.0812708 -523.67193 0 618200 -523.67193 -523.67193 -0.03629509 0.096060117 -0.033139392 -0.171806 -523.67193 0 618300 -523.67193 -523.67193 -0.048495245 -0.017786642 -0.006904527 -0.12079457 -523.67193 0 618400 -523.67193 -523.67193 -0.066541511 -0.063071391 -0.052745055 -0.083808088 -523.67193 0 618500 -523.67193 -523.67193 -0.050258042 -0.053587982 -0.061200483 -0.03598566 -523.67193 0 618506 -523.67193 -523.67193 -0.031815417 -0.019452971 -0.041644954 -0.034348325 -523.67193 0 Loop time of 0.640467 on 1 procs for 690 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.669408649 -523.671928275 -523.671928275 Force two-norm initial, final = 0.556802 4.71746e-05 Force max component initial, final = 0.45235 3.32201e-05 Final line search alpha, max atom move = 1 3.32201e-05 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50607 | 0.50607 | 0.50607 | 0.0 | 79.02 Neigh | 0.066027 | 0.066027 | 0.066027 | 0.0 | 10.31 Comm | 0.020236 | 0.020236 | 0.020236 | 0.0 | 3.16 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 0.08 Other | | 0.0475 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 168 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 618506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618506 -523.64165 -523.64165 189.04433 204.68127 -20.121615 382.57334 -523.64165 0 618600 -523.6428 -523.6428 -19.230676 -48.601375 2.1083528 -11.199006 -523.6428 0 618700 -523.64281 -523.64281 -0.26365361 -0.33384966 -0.88423276 0.42712158 -523.64281 0 618800 -523.64281 -523.64281 0.048343742 0.10082449 0.0038899165 0.040316822 -523.64281 0 618900 -523.64281 -523.64281 0.0028971085 0.0010827154 -0.00086192045 0.0084705305 -523.64281 0 619000 -523.64281 -523.64281 3.7655956e-07 -5.3563054e-06 -2.7393454e-06 9.2253294e-06 -523.64281 0 619052 -523.64281 -523.64281 2.6139105e-06 1.2425349e-06 3.7355498e-06 2.8636469e-06 -523.64281 0 Loop time of 0.481118 on 1 procs for 546 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.641648204 -523.642814005 -523.642814005 Force two-norm initial, final = 0.365958 4.21863e-09 Force max component initial, final = 0.305164 2.98083e-09 Final line search alpha, max atom move = 1 2.98083e-09 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39934 | 0.39934 | 0.39934 | 0.0 | 83.00 Neigh | 0.029818 | 0.029818 | 0.029818 | 0.0 | 6.20 Comm | 0.014277 | 0.014277 | 0.014277 | 0.0 | 2.97 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.01 Modify | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 0.08 Other | | 0.03724 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 619052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619052 -523.6275 -523.6275 52.661505 -3.5695692 -25.173128 186.72721 -523.6275 0 619100 -523.62775 -523.62775 -4.168818 3.2516296 4.6217414 -20.379825 -523.62775 0 619200 -523.62777 -523.62777 0.19112061 0.34040747 0.95655108 -0.72359672 -523.62777 0 619300 -523.62778 -523.62778 0.67535483 -0.18197729 2.2470698 -0.039028012 -523.62778 0 619400 -523.62778 -523.62778 0.2956832 -0.79711748 0.96702554 0.71714153 -523.62778 0 619500 -523.62778 -523.62778 -0.029515009 -0.011210963 -0.027873339 -0.049460724 -523.62778 0 619586 -523.62778 -523.62778 -0.00010152242 0.0010016448 -0.001027368 -0.00027884406 -523.62778 0 Loop time of 0.462947 on 1 procs for 534 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.627495157 -523.627776431 -523.627776431 Force two-norm initial, final = 0.159952 1.2016e-06 Force max component initial, final = 0.148994 8.19899e-07 Final line search alpha, max atom move = 1 8.19899e-07 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39288 | 0.39288 | 0.39288 | 0.0 | 84.86 Neigh | 0.019657 | 0.019657 | 0.019657 | 0.0 | 4.25 Comm | 0.01337 | 0.01337 | 0.01337 | 0.0 | 2.89 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.08 Other | | 0.03661 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 619586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619586 -523.62469 -523.62469 11.949975 21.829288 -28.709625 42.730262 -523.62469 0 619600 -523.6247 -523.6247 3.3792318 3.6696303 1.8025942 4.665471 -523.6247 0 619700 -523.6247 -523.6247 0.46585134 -0.66028212 4.3797298 -2.3218937 -523.6247 0 619800 -523.6247 -523.6247 -4.8657203 0.19901178 -10.946834 -3.8493384 -523.6247 0 619900 -523.6247 -523.6247 -0.43846117 -1.0700639 0.15028226 -0.3956019 -523.6247 0 619983 -523.6247 -523.6247 -0.00031624885 0.00094117791 -0.0073499632 0.0054600387 -523.6247 0 Loop time of 0.332197 on 1 procs for 397 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.624690914 -523.624704707 -523.624704707 Force two-norm initial, final = 0.0460162 1.3725e-05 Force max component initial, final = 0.0341006 5.86588e-06 Final line search alpha, max atom move = 1 5.86588e-06 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29365 | 0.29365 | 0.29365 | 0.0 | 88.40 Neigh | 0.0023799 | 0.0023799 | 0.0023799 | 0.0 | 0.72 Comm | 0.00897 | 0.00897 | 0.00897 | 0.0 | 2.70 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.01 Modify | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.09 Other | | 0.02684 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 619983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619983 -523.63332 -523.63332 -39.203802 49.815131 -32.645127 -134.78141 -523.63332 0 620000 -523.63339 -523.63339 -6.7836439 10.110728 8.9509458 -39.412605 -523.63339 0 620100 -523.63344 -523.63344 -2.4110112 -0.84217264 -3.1542878 -3.2365732 -523.63344 0 620200 -523.63345 -523.63345 0.0016016372 0.020617075 -0.097220261 0.081408097 -523.63345 0 620283 -523.63345 -523.63345 -0.0089132309 -0.047918539 0.028677251 -0.007498405 -523.63345 0 Loop time of 0.283111 on 1 procs for 300 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 = -523.633324564 -523.633445207 -523.633445207 Force two-norm initial, final = 0.122024 7.18697e-05 Force max component initial, final = 0.107565 3.82374e-05 Final line search alpha, max atom move = 1 3.82374e-05 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22257 | 0.22257 | 0.22257 | 0.0 | 78.62 Neigh | 0.030714 | 0.030714 | 0.030714 | 0.0 | 10.85 Comm | 0.0089571 | 0.0089571 | 0.0089571 | 0.0 | 3.16 Output | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.01 Modify | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.08 Other | | 0.02061 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 620283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620283 -523.65373 -523.65373 -128.90712 6.5729628 -35.528477 -357.76585 -523.65373 0 620300 -523.65425 -523.65425 -64.863851 -96.304656 -34.967857 -63.319039 -523.65425 0 620400 -523.65448 -523.65448 -1.2229361 3.5096517 -9.9325688 2.754109 -523.65448 0 620500 -523.65449 -523.65449 1.1888418 0.55297568 2.120521 0.89302878 -523.65449 0 620600 -523.65449 -523.65449 0.0016675876 -0.016299886 0.012202401 0.0091002477 -523.65449 0 620700 -523.65449 -523.65449 -2.5663402e-06 4.4096601e-05 6.5465613e-05 -0.00011726124 -523.65449 0 620785 -523.65449 -523.65449 2.1207486e-07 1.718937e-07 3.7335808e-07 9.0972801e-08 -523.65449 0 Loop time of 0.439257 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 = -523.653725725 -523.65448532 -523.65448532 Force two-norm initial, final = 0.298676 3.37406e-10 Force max component initial, final = 0.285494 2.9786e-10 Final line search alpha, max atom move = 1 2.9786e-10 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3722 | 0.3722 | 0.3722 | 0.0 | 84.73 Neigh | 0.019735 | 0.019735 | 0.019735 | 0.0 | 4.49 Comm | 0.012531 | 0.012531 | 0.012531 | 0.0 | 2.85 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.08 Other | | 0.03437 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 620785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620785 -523.69044 -523.69044 -329.24035 -274.64987 -46.728608 -666.34257 -523.69044 0 620800 -523.69204 -523.69204 -29.472737 -23.297704 -137.93207 72.811562 -523.69204 0 620900 -523.69284 -523.69284 9.3060153 -3.437176 21.66065 9.6945717 -523.69284 0 621000 -523.69285 -523.69285 -2.5093661 4.043709 -7.893197 -3.6786103 -523.69285 0 621100 -523.69285 -523.69285 1.3472622 2.2938595 0.43008385 1.3178433 -523.69285 0 621200 -523.69285 -523.69285 0.42583617 1.118491 0.064910253 0.09410725 -523.69285 0 621300 -523.69285 -523.69285 0.00071490912 0.17121857 0.22726058 -0.39633442 -523.69285 0 621400 -523.69285 -523.69285 0.00056671115 0.031320967 -0.12209252 0.092471687 -523.69285 0 621446 -523.69285 -523.69285 -0.02083263 -0.091358963 0.0044638648 0.02439721 -523.69285 0 Loop time of 0.580436 on 1 procs for 661 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.690436659 -523.692854764 -523.692854764 Force two-norm initial, final = 0.596712 8.61976e-05 Force max component initial, final = 0.5316 7.28562e-05 Final line search alpha, max atom move = 1 7.28562e-05 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48915 | 0.48915 | 0.48915 | 0.0 | 84.27 Neigh | 0.027844 | 0.027844 | 0.027844 | 0.0 | 4.80 Comm | 0.01696 | 0.01696 | 0.01696 | 0.0 | 2.92 Output | 8.1539e-05 | 8.1539e-05 | 8.1539e-05 | 0.0 | 0.01 Modify | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.09 Other | | 0.04588 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 621446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621446 -523.75018 -523.75018 -430.58052 -283.82502 -120.05851 -887.85803 -523.75018 0 621500 -523.75389 -523.75389 -9.7086154 -12.794042 9.7563335 -26.088137 -523.75389 0 621600 -523.75413 -523.75413 -1.0336901 -18.938396 8.597948 7.2393778 -523.75413 0 621700 -523.75413 -523.75413 0.55122872 1.7846889 -0.75281744 0.62181468 -523.75413 0 621800 -523.75413 -523.75413 0.38134765 0.51188585 0.43156151 0.20059558 -523.75413 0 621900 -523.75413 -523.75413 -0.226142 -0.45494026 -0.14332493 -0.080160823 -523.75413 0 622000 -523.75413 -523.75413 -0.20304138 -0.044389038 -0.25488619 -0.30984891 -523.75413 0 622100 -523.75413 -523.75413 -0.17487498 0.0087364978 -0.18777515 -0.3455863 -523.75413 0 622200 -523.75413 -523.75413 -0.017963905 -0.03671177 0.29079149 -0.30797143 -523.75413 0 622300 -523.75413 -523.75413 0.0067735567 0.0033481283 0.0089522218 0.0080203198 -523.75413 0 622400 -523.75413 -523.75413 1.2897176e-05 -0.00040253697 0.0001412961 0.0002999324 -523.75413 0 622500 -523.75413 -523.75413 -4.857274e-07 1.1049118e-07 -2.825213e-06 1.2575397e-06 -523.75413 0 622544 -523.75413 -523.75413 -1.0759978e-06 -9.1641898e-07 -7.4876225e-07 -1.5628121e-06 -523.75413 0 Loop time of 0.952999 on 1 procs for 1098 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.750175593 -523.754127801 -523.754127801 Force two-norm initial, final = 0.779298 1.59033e-09 Force max component initial, final = 0.707984 1.24611e-09 Final line search alpha, max atom move = 1 1.24611e-09 Iterations, force evaluations = 1098 2196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81509 | 0.81509 | 0.81509 | 0.0 | 85.53 Neigh | 0.033826 | 0.033826 | 0.033826 | 0.0 | 3.55 Comm | 0.027222 | 0.027222 | 0.027222 | 0.0 | 2.86 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00083351 | 0.00083351 | 0.00083351 | 0.0 | 0.09 Other | | 0.07588 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 Neighbor list builds = 85 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 622544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622544 -523.83316 -523.83316 -474.94311 -123.7324 -241.00854 -1060.0884 -523.83316 0 622600 -523.83815 -523.83815 21.464855 -227.52021 250.86207 41.052699 -523.83815 0 622700 -523.83838 -523.83838 0.12830098 11.591814 -18.247305 7.0403936 -523.83838 0 622800 -523.83838 -523.83838 -3.2307027 -0.52662521 -0.92250272 -8.2429802 -523.83838 0 622900 -523.83838 -523.83838 0.43582947 0.29992846 0.602064 0.40549597 -523.83838 0 622990 -523.83838 -523.83838 -0.022427391 -0.012195206 -0.049570436 -0.0055165298 -523.83838 0 Loop time of 0.41363 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 = -523.83315558 -523.83838351 -523.83838351 Force two-norm initial, final = 0.910656 4.81674e-05 Force max component initial, final = 0.844846 3.94866e-05 Final line search alpha, max atom move = 1 3.94866e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33235 | 0.33235 | 0.33235 | 0.0 | 80.35 Neigh | 0.037507 | 0.037507 | 0.037507 | 0.0 | 9.07 Comm | 0.012692 | 0.012692 | 0.012692 | 0.0 | 3.07 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Modify | 0.00034761 | 0.00034761 | 0.00034761 | 0.0 | 0.08 Other | | 0.03068 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19566 ave 19566 max 19566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19566 Ave neighs/atom = 168.672 Neighbor list builds = 95 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 : 622990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622990 -523.93686 -523.93686 -495.2983 24.276436 -298.88019 -1211.2911 -523.93686 0 623000 -523.94134 -523.94134 -122.16245 -202.87597 112.65362 -276.26501 -523.94134 0 623100 -523.94314 -523.94314 -13.9938 -79.364221 -47.50414 84.886962 -523.94314 0 623200 -523.9432 -523.9432 4.2393277 11.255372 -0.023876516 1.486488 -523.9432 0 623300 -523.9432 -523.9432 -2.7179082 -2.7725379 0.94850303 -6.3296899 -523.9432 0 623400 -523.9432 -523.9432 0.059806749 -0.30298387 0.4435692 0.038834918 -523.9432 0 623500 -523.9432 -523.9432 0.0039968568 0.0040578917 0.005579332 0.0023533469 -523.9432 0 623552 -523.9432 -523.9432 0.00022009691 -0.00057746953 -0.0013370734 0.0025748337 -523.9432 0 Loop time of 0.523742 on 1 procs for 562 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.936855169 -523.943202349 -523.943202349 Force two-norm initial, final = 1.03966 2.36516e-06 Force max component initial, final = 0.964787 2.05075e-06 Final line search alpha, max atom move = 1 2.05075e-06 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41729 | 0.41729 | 0.41729 | 0.0 | 79.67 Neigh | 0.051335 | 0.051335 | 0.051335 | 0.0 | 9.80 Comm | 0.016236 | 0.016236 | 0.016236 | 0.0 | 3.10 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.07 Other | | 0.03842 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 130 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 623552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623552 -524.05736 -524.05736 -493.83451 125.67709 -271.30553 -1335.8751 -524.05736 0 623600 -524.06403 -524.06403 87.771603 147.43772 32.492029 83.385064 -524.06403 0 623700 -524.06455 -524.06455 -6.7005853 2.7933456 4.9176581 -27.81276 -524.06455 0 623800 -524.06457 -524.06457 2.8223064 0.12642641 1.5175221 6.8229708 -524.06457 0 623900 -524.06457 -524.06457 -1.7816555 3.9235429 -0.7131113 -8.5553982 -524.06457 0 624000 -524.06457 -524.06457 -0.026667526 -0.0044909139 0.040791001 -0.11630266 -524.06457 0 624100 -524.06457 -524.06457 -0.039673934 -0.045024411 -0.090623645 0.016626253 -524.06457 0 624200 -524.06457 -524.06457 -0.0016013872 -0.0030977412 0.0012441191 -0.0029505395 -524.06457 0 624210 -524.06457 -524.06457 -0.00031582889 0.001612742 -0.0034157866 0.00085555794 -524.06457 0 Loop time of 0.605109 on 1 procs for 658 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.057356615 -524.064571663 -524.064571663 Force two-norm initial, final = 1.14123 3.13043e-06 Force max component initial, final = 1.06341 2.71813e-06 Final line search alpha, max atom move = 1 2.71813e-06 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49014 | 0.49014 | 0.49014 | 0.0 | 81.00 Neigh | 0.050606 | 0.050606 | 0.050606 | 0.0 | 8.36 Comm | 0.018375 | 0.018375 | 0.018375 | 0.0 | 3.04 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.01 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.08 Other | | 0.04543 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 128 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 624210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624210 -524.18933 -524.18933 -485.60194 175.29852 -196.78587 -1435.3185 -524.18933 0 624300 -524.19726 -524.19726 -20.863893 -20.652583 -29.17944 -12.759656 -524.19726 0 624400 -524.19728 -524.19728 2.1141427 2.9344067 0.77509233 2.6329289 -524.19728 0 624500 -524.19728 -524.19728 -0.15939332 -0.023962971 -0.037439802 -0.4167772 -524.19728 0 624564 -524.19728 -524.19728 -0.038965322 -0.012190742 -0.088035504 -0.01666972 -524.19728 0 Loop time of 0.322504 on 1 procs for 354 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 = -524.189326854 -524.197279629 -524.197279629 Force two-norm initial, final = 1.21676 8.65884e-05 Force max component initial, final = 1.14197 7.0018e-05 Final line search alpha, max atom move = 1 7.0018e-05 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2627 | 0.2627 | 0.2627 | 0.0 | 81.46 Neigh | 0.025456 | 0.025456 | 0.025456 | 0.0 | 7.89 Comm | 0.0098305 | 0.0098305 | 0.0098305 | 0.0 | 3.05 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.01 Modify | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.08 Other | | 0.02422 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 624564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624564 -524.32804 -524.32804 -565.73858 126.30772 -105.75967 -1717.7638 -524.32804 0 624600 -524.33718 -524.33718 -35.997078 -219.16331 190.99024 -79.81817 -524.33718 0 624700 -524.33846 -524.33846 -38.469018 49.008021 -154.50097 -9.9141078 -524.33846 0 624800 -524.33855 -524.33855 -15.571586 -7.9466819 -18.792584 -19.975493 -524.33855 0 624900 -524.33855 -524.33855 -0.5557365 1.1881519 1.4366986 -4.29206 -524.33855 0 625000 -524.33855 -524.33855 0.054306995 0.083391484 0.044556969 0.034972533 -524.33855 0 625100 -524.33855 -524.33855 0.00040646009 -0.00054171473 -7.0801067e-05 0.0018318961 -524.33855 0 625200 -524.33855 -524.33855 -0.00025820118 -0.00034989182 -2.2028975e-05 -0.00040268275 -524.33855 0 625229 -524.33855 -524.33855 -0.0014188964 -0.0013456778 -0.0018259622 -0.0010850492 -524.33855 0 Loop time of 0.617578 on 1 procs for 665 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.328037393 -524.33855336 -524.33855336 Force two-norm initial, final = 1.42742 2.01866e-06 Force max component initial, final = 1.36601 1.45128e-06 Final line search alpha, max atom move = 1 1.45128e-06 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49491 | 0.49491 | 0.49491 | 0.0 | 80.14 Neigh | 0.057261 | 0.057261 | 0.057261 | 0.0 | 9.27 Comm | 0.019102 | 0.019102 | 0.019102 | 0.0 | 3.09 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.01 Modify | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.08 Other | | 0.0457 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 148 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 : 625229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625229 -524.47631 -524.47631 -715.56672 -67.31876 -72.130564 -2007.2508 -524.47631 0 625300 -524.48855 -524.48855 3.6002838 -39.923369 21.442754 29.281467 -524.48855 0 625400 -524.48899 -524.48899 -5.5026352 8.3525126 6.9173929 -31.777811 -524.48899 0 625500 -524.489 -524.489 3.0709011 0.026559768 3.7570262 5.4291174 -524.489 0 625600 -524.489 -524.489 -0.59001991 1.2181554 -1.9856063 -1.0026088 -524.489 0 625649 -524.48901 -524.48901 0.035920902 0.043862146 0.055556185 0.0083443741 -524.48901 0 Loop time of 0.413472 on 1 procs for 420 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 = -524.476307645 -524.489005006 -524.489005006 Force two-norm initial, final = 1.65322 8.20243e-05 Force max component initial, final = 1.59524 4.41237e-05 Final line search alpha, max atom move = 1 4.41237e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31255 | 0.31255 | 0.31255 | 0.0 | 75.59 Neigh | 0.057997 | 0.057997 | 0.057997 | 0.0 | 14.03 Comm | 0.013707 | 0.013707 | 0.013707 | 0.0 | 3.32 Output | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.01 Modify | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.07 Other | | 0.02887 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 150 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 : 625649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625649 -524.63531 -524.63531 -847.59369 -398.95571 -134.39225 -2009.4331 -524.63531 0 625700 -524.64714 -524.64714 -35.291364 -50.917079 7.9815024 -62.938515 -524.64714 0 625800 -524.64779 -524.64779 5.3253011 6.9326821 1.0810147 7.9622064 -524.64779 0 625900 -524.64779 -524.64779 -0.76914941 -0.68629641 -0.55833019 -1.0628216 -524.64779 0 626000 -524.64779 -524.64779 -0.42023074 -0.51603626 -0.34376737 -0.40088859 -524.64779 0 626100 -524.64779 -524.64779 -0.1696782 -0.20842938 -0.14730111 -0.15330411 -524.64779 0 626138 -524.64779 -524.64779 -0.01988386 -0.03042779 -0.031617687 0.0023938977 -524.64779 0 Loop time of 0.456827 on 1 procs for 489 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.635305408 -524.647794644 -524.647794644 Force two-norm initial, final = 1.69075 4.13247e-05 Force max component initial, final = 1.5959 2.50938e-05 Final line search alpha, max atom move = 1 2.50938e-05 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36613 | 0.36613 | 0.36613 | 0.0 | 80.15 Neigh | 0.041596 | 0.041596 | 0.041596 | 0.0 | 9.11 Comm | 0.014336 | 0.014336 | 0.014336 | 0.0 | 3.14 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.08 Other | | 0.03435 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 106 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 : 626138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626138 -524.79512 -524.79512 -731.16845 -430.23786 -26.301776 -1736.9657 -524.79512 0 626200 -524.80405 -524.80405 -1.7558241 -59.664631 28.145413 26.251745 -524.80405 0 626300 -524.80423 -524.80423 3.8674399 8.6154467 5.0158983 -2.0290252 -524.80423 0 626400 -524.80423 -524.80423 1.3107796 2.4728689 0.97767863 0.4817912 -524.80423 0 626500 -524.80423 -524.80423 0.0065742968 -0.067929143 0.086244843 0.0014071903 -524.80423 0 626568 -524.80423 -524.80423 -0.00010203343 0.0016548607 0.0022390269 -0.0041999878 -524.80423 0 Loop time of 0.39084 on 1 procs for 430 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 = -524.795122409 -524.804228158 -524.804228158 Force two-norm initial, final = 1.47774 9.45164e-06 Force max component initial, final = 1.37856 3.33353e-06 Final line search alpha, max atom move = 1 3.33353e-06 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31976 | 0.31976 | 0.31976 | 0.0 | 81.81 Neigh | 0.029065 | 0.029065 | 0.029065 | 0.0 | 7.44 Comm | 0.011883 | 0.011883 | 0.011883 | 0.0 | 3.04 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.01 Modify | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.08 Other | | 0.02979 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19559 ave 19559 max 19559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19559 Ave neighs/atom = 168.612 Neighbor list builds = 73 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 626568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626568 -524.9359 -524.9359 -529.9749 -387.58528 154.9128 -1357.2522 -524.9359 0 626600 -524.94096 -524.94096 -48.803602 -51.891148 -22.560555 -71.959103 -524.94096 0 626700 -524.9414 -524.9414 2.9844578 4.2235982 2.1665039 2.5632712 -524.9414 0 626800 -524.9414 -524.9414 -0.43631442 -0.48739882 -0.37431925 -0.44722517 -524.9414 0 626900 -524.9414 -524.9414 0.041310019 0.2458784 -0.072142895 -0.049805445 -524.9414 0 627000 -524.9414 -524.9414 -0.00016859934 -0.0001615028 -0.00014019172 -0.00020410349 -524.9414 0 627021 -524.9414 -524.9414 0.0006488254 0.00043973819 -0.0014217163 0.0029284543 -524.9414 0 Loop time of 0.40112 on 1 procs for 453 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.935896469 -524.941401317 -524.941401317 Force two-norm initial, final = 1.17403 2.6618e-06 Force max component initial, final = 1.07664 2.32321e-06 Final line search alpha, max atom move = 1 2.32321e-06 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33626 | 0.33626 | 0.33626 | 0.0 | 83.83 Neigh | 0.02187 | 0.02187 | 0.02187 | 0.0 | 5.45 Comm | 0.011734 | 0.011734 | 0.011734 | 0.0 | 2.93 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.01 Modify | 0.00032163 | 0.00032163 | 0.00032163 | 0.0 | 0.08 Other | | 0.03088 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 627021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627021 -525.04297 -525.04297 -346.89226 -404.35893 317.15571 -953.47356 -525.04297 0 627100 -525.04568 -525.04568 3.5558503 -53.447405 39.750842 24.364113 -525.04568 0 627200 -525.04571 -525.04571 -0.20040606 5.9072231 -11.041273 4.5328314 -525.04571 0 627300 -525.04571 -525.04571 0.031667013 0.061017721 0.0224237 0.011559617 -525.04571 0 627400 -525.04571 -525.04571 0.002447242 0.0040336996 0.0039457163 -0.00063768999 -525.04571 0 627420 -525.04571 -525.04571 6.7571969e-05 -0.0013383063 0.00068009355 0.00086092866 -525.04571 0 Loop time of 0.371642 on 1 procs for 399 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 = -525.042968952 -525.045709137 -525.045709137 Force two-norm initial, final = 0.891511 3.36114e-06 Force max component initial, final = 0.756084 1.06113e-06 Final line search alpha, max atom move = 1 1.06113e-06 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29664 | 0.29664 | 0.29664 | 0.0 | 79.82 Neigh | 0.035515 | 0.035515 | 0.035515 | 0.0 | 9.56 Comm | 0.01161 | 0.01161 | 0.01161 | 0.0 | 3.12 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.07 Other | | 0.02754 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19599 ave 19599 max 19599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19599 Ave neighs/atom = 168.957 Neighbor list builds = 91 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 627420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627420 -525.10875 -525.10875 -195.54694 -466.61145 438.80331 -558.83267 -525.10875 0 627500 -525.10975 -525.10975 -2.122791 -1.8611943 -1.9281971 -2.5789817 -525.10975 0 627600 -525.10975 -525.10975 1.3105325 -2.3310712 4.2994653 1.9632034 -525.10975 0 627700 -525.10975 -525.10975 0.064136585 -0.031103863 -0.00067441621 0.22418803 -525.10975 0 627800 -525.10975 -525.10975 0.0073029521 0.02812648 0.021433106 -0.02765073 -525.10975 0 627900 -525.10975 -525.10975 1.8606206e-06 1.3917635e-06 2.183073e-06 2.0070254e-06 -525.10975 0 627934 -525.10975 -525.10975 5.4403923e-07 -3.2660357e-07 1.2615644e-06 6.9715683e-07 -525.10975 0 Loop time of 0.445067 on 1 procs for 514 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.108754946 -525.109753506 -525.109753506 Force two-norm initial, final = 0.688789 1.37395e-09 Force max component initial, final = 0.443051 9.9984e-10 Final line search alpha, max atom move = 1 9.9984e-10 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38152 | 0.38152 | 0.38152 | 0.0 | 85.72 Neigh | 0.015552 | 0.015552 | 0.015552 | 0.0 | 3.49 Comm | 0.012636 | 0.012636 | 0.012636 | 0.0 | 2.84 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.01 Modify | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.08 Other | | 0.03493 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 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 : 627934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627934 -525.13225 -525.13225 -67.867759 -528.07004 518.14188 -193.67512 -525.13225 0 628000 -525.13246 -525.13246 -1.2061239 -1.3622564 2.7834509 -5.0395662 -525.13246 0 628100 -525.13246 -525.13246 -0.73565281 -3.0037048 -0.42172332 1.2184697 -525.13246 0 628200 -525.13246 -525.13246 -0.11574713 -0.54109746 1.5914838 -1.3976277 -525.13246 0 628300 -525.13246 -525.13246 0.32850006 0.24899102 0.49851328 0.23799588 -525.13246 0 628379 -525.13246 -525.13246 -0.0008643171 -0.022182092 0.017524569 0.0020645719 -525.13246 0 Loop time of 0.383475 on 1 procs for 445 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.132248263 -525.132462546 -525.132462546 Force two-norm initial, final = 0.608269 2.31816e-05 Force max component initial, final = 0.418616 1.75879e-05 Final line search alpha, max atom move = 1 1.75879e-05 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3291 | 0.3291 | 0.3291 | 0.0 | 85.82 Neigh | 0.012498 | 0.012498 | 0.012498 | 0.0 | 3.26 Comm | 0.010845 | 0.010845 | 0.010845 | 0.0 | 2.83 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.01 Modify | 0.0003264 | 0.0003264 | 0.0003264 | 0.0 | 0.09 Other | | 0.03066 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 628379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628379 -525.11805 -525.11805 45.89709 -544.6842 558.04138 124.33409 -525.11805 0 628400 -525.11821 -525.11821 -1.0003616 2.3039532 -7.1873881 1.8823501 -525.11821 0 628500 -525.11821 -525.11821 0.15039074 0.11450569 0.042745652 0.29392088 -525.11821 0 628600 -525.11821 -525.11821 0.00065983457 -0.011064471 0.0051092398 0.0079347345 -525.11821 0 628621 -525.11821 -525.11821 -0.00076147503 -0.018971519 0.0069506119 0.0097364817 -525.11821 0 Loop time of 0.207221 on 1 procs for 242 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 = -525.118054528 -525.118213464 -525.118213464 Force two-norm initial, final = 0.62677 1.8018e-05 Force max component initial, final = 0.442359 1.50431e-05 Final line search alpha, max atom move = 1 1.50431e-05 Iterations, force evaluations = 242 484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17841 | 0.17841 | 0.17841 | 0.0 | 86.10 Neigh | 0.0063205 | 0.0063205 | 0.0063205 | 0.0 | 3.05 Comm | 0.0057967 | 0.0057967 | 0.0057967 | 0.0 | 2.80 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.02 Modify | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.09 Other | | 0.01647 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 628621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628621 -525.07496 -525.07496 156.48221 -478.87742 564.00307 384.32098 -525.07496 0 628700 -525.07548 -525.07548 1.5234734 -21.128417 16.644528 9.054309 -525.07548 0 628800 -525.07548 -525.07548 1.0950859 -0.85102974 1.6448703 2.4914173 -525.07548 0 628900 -525.07548 -525.07548 0.052465401 0.20286552 -0.079860399 0.034391084 -525.07548 0 628902 -525.07548 -525.07548 0.049521047 0.030973785 0.065125164 0.052464192 -525.07548 0 Loop time of 0.249499 on 1 procs for 281 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.074960287 -525.075481461 -525.075481461 Force two-norm initial, final = 0.668119 8.46116e-05 Force max component initial, final = 0.447096 5.16189e-05 Final line search alpha, max atom move = 1 5.16189e-05 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2071 | 0.2071 | 0.2071 | 0.0 | 83.01 Neigh | 0.015581 | 0.015581 | 0.015581 | 0.0 | 6.24 Comm | 0.007396 | 0.007396 | 0.007396 | 0.0 | 2.96 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.01 Modify | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.08 Other | | 0.0192 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 628902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628902 -525.01444 -525.01444 276.91715 -298.72629 543.98552 585.49221 -525.01444 0 629000 -525.01547 -525.01547 -3.3774381 -5.7546748 -1.4242908 -2.9533488 -525.01547 0 629100 -525.01547 -525.01547 0.036671126 0.037073833 -0.095293132 0.16823268 -525.01547 0 629200 -525.01547 -525.01547 -0.053094192 -0.11189658 0.030755294 -0.078141292 -525.01547 0 629300 -525.01547 -525.01547 -0.012757853 0.040561404 -0.032062987 -0.046771977 -525.01547 0 629394 -525.01547 -525.01547 -1.0480506e-05 2.4879277e-05 -9.4804939e-05 3.8484145e-05 -525.01547 0 Loop time of 0.422718 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 = -525.014440417 -525.015472044 -525.015472044 Force two-norm initial, final = 0.692098 4.60553e-07 Force max component initial, final = 0.464171 1.051e-07 Final line search alpha, max atom move = 1 1.051e-07 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36196 | 0.36196 | 0.36196 | 0.0 | 85.63 Neigh | 0.014345 | 0.014345 | 0.014345 | 0.0 | 3.39 Comm | 0.012089 | 0.012089 | 0.012089 | 0.0 | 2.86 Output | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.01 Modify | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 0.09 Other | | 0.0339 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 36 Dangerous builds = 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 : 629394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629394 -524.94946 -524.94946 415.63534 8.3898834 505.50797 733.00816 -524.94946 0 629400 -524.95046 -524.95046 43.251319 -63.786919 162.32505 31.215828 -524.95046 0 629500 -524.95099 -524.95099 0.61660499 -1.6756532 6.0918949 -2.5664267 -524.95099 0 629600 -524.95099 -524.95099 -1.7149725 -0.94988981 -3.2863195 -0.90870827 -524.95099 0 629700 -524.95099 -524.95099 -0.13924122 0.17309424 -0.81842077 0.22760286 -524.95099 0 629800 -524.95099 -524.95099 -0.071983869 -0.098127571 -0.078158706 -0.03966533 -524.95099 0 629832 -524.95099 -524.95099 -0.0027177121 -0.0047042522 0.0042595713 -0.0077084554 -524.95099 0 Loop time of 0.379856 on 1 procs for 438 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.949455429 -524.950990899 -524.950990899 Force two-norm initial, final = 0.728335 1.5276e-05 Force max component initial, final = 0.581212 6.11242e-06 Final line search alpha, max atom move = 1 6.11242e-06 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32321 | 0.32321 | 0.32321 | 0.0 | 85.09 Neigh | 0.014862 | 0.014862 | 0.014862 | 0.0 | 3.91 Comm | 0.010955 | 0.010955 | 0.010955 | 0.0 | 2.88 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.08 Other | | 0.03046 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 629832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629832 -524.89288 -524.89288 535.89281 347.08619 446.92763 813.6646 -524.89288 0 629900 -524.8947 -524.8947 3.1330599 16.211344 13.505576 -20.317741 -524.8947 0 630000 -524.89473 -524.89473 -1.8112189 -4.8297676 3.4346337 -4.0385229 -524.89473 0 630100 -524.89473 -524.89473 2.331903 4.3188743 1.00555 1.6712845 -524.89473 0 630200 -524.89473 -524.89473 -0.39330733 -0.23512374 -0.38814618 -0.55665207 -524.89473 0 630234 -524.89473 -524.89473 0.0079393389 -0.061227823 0.023455093 0.061590746 -524.89473 0 Loop time of 0.356459 on 1 procs for 402 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.892880968 -524.89473458 -524.89473458 Force two-norm initial, final = 0.808719 9.90997e-05 Force max component initial, final = 0.645326 4.88537e-05 Final line search alpha, max atom move = 1 4.88537e-05 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29546 | 0.29546 | 0.29546 | 0.0 | 82.89 Neigh | 0.022153 | 0.022153 | 0.022153 | 0.0 | 6.21 Comm | 0.010696 | 0.010696 | 0.010696 | 0.0 | 3.00 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.01 Modify | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.08 Other | | 0.02781 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 630234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630234 -524.85223 -524.85223 458.84743 295.63313 338.70835 742.2008 -524.85223 0 630300 -524.85362 -524.85362 -40.830757 17.717507 -34.423864 -105.78592 -524.85362 0 630400 -524.85364 -524.85364 1.0901446 0.39414337 2.3733108 0.50297952 -524.85364 0 630500 -524.85364 -524.85364 0.16815563 0.16918158 0.10003628 0.23524902 -524.85364 0 630600 -524.85364 -524.85364 0.057281309 0.20327739 0.062767665 -0.094201122 -524.85364 0 630696 -524.85364 -524.85364 -0.0021863934 -0.0043749929 0.0074544687 -0.0096386561 -524.85364 0 Loop time of 0.408656 on 1 procs for 462 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.852230379 -524.853639918 -524.853639918 Force two-norm initial, final = 0.70621 3.08967e-05 Force max component initial, final = 0.588841 7.64757e-06 Final line search alpha, max atom move = 1 7.64757e-06 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33962 | 0.33962 | 0.33962 | 0.0 | 83.11 Neigh | 0.024925 | 0.024925 | 0.024925 | 0.0 | 6.10 Comm | 0.012096 | 0.012096 | 0.012096 | 0.0 | 2.96 Output | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.01 Modify | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.08 Other | | 0.03164 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 630696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630696 -524.82229 -524.82229 204.33486 -140.20777 196.95521 556.25714 -524.82229 0 630700 -524.82241 -524.82241 -240.3242 -379.42468 -461.49596 119.94804 -524.82241 0 630800 -524.82293 -524.82293 0.15578785 -4.0342517 4.6507079 -0.14909264 -524.82293 0 630900 -524.82294 -524.82294 -0.024552726 0.094485559 -0.2462878 0.078144066 -524.82294 0 631000 -524.82294 -524.82294 -0.029524872 -0.028435513 -0.033034254 -0.027104851 -524.82294 0 631100 -524.82294 -524.82294 8.928581e-05 -0.0038885231 0.0045250322 -0.00036865174 -524.82294 0 631200 -524.82294 -524.82294 -5.4674992e-07 -9.2006302e-07 -1.0450305e-06 3.2484375e-07 -524.82294 0 631273 -524.82294 -524.82294 -4.1604938e-09 1.6933645e-09 -4.0263391e-09 -1.0148507e-08 -524.82294 0 Loop time of 0.506516 on 1 procs for 577 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.822293897 -524.822936935 -524.822936935 Force two-norm initial, final = 0.490146 2.36789e-11 Force max component initial, final = 0.441444 8.05337e-12 Final line search alpha, max atom move = 1 8.05337e-12 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42275 | 0.42275 | 0.42275 | 0.0 | 83.46 Neigh | 0.028954 | 0.028954 | 0.028954 | 0.0 | 5.72 Comm | 0.01485 | 0.01485 | 0.01485 | 0.0 | 2.93 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.08 Other | | 0.03947 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 631273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631273 -524.79941 -524.79941 171.27425 -85.090485 104.94492 493.96831 -524.79941 0 631300 -524.79976 -524.79976 -16.675696 4.0975086 14.452633 -68.57723 -524.79976 0 631400 -524.79983 -524.79983 0.5668015 0.20971663 1.2423954 0.24829248 -524.79983 0 631500 -524.79983 -524.79983 0.47163468 1.1776739 0.54841488 -0.31118476 -524.79983 0 631600 -524.79983 -524.79983 0.52500289 -0.062839387 0.73485499 0.90299306 -524.79983 0 631700 -524.79983 -524.79983 -0.21010277 -0.6320374 -0.43627819 0.43800727 -524.79983 0 631780 -524.79983 -524.79983 0.020372935 0.0058429641 0.039197319 0.016078522 -524.79983 0 Loop time of 0.426856 on 1 procs for 507 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.799408721 -524.799826871 -524.799826871 Force two-norm initial, final = 0.411023 3.4431e-05 Force max component initial, final = 0.392066 3.11155e-05 Final line search alpha, max atom move = 1 3.11155e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36751 | 0.36751 | 0.36751 | 0.0 | 86.10 Neigh | 0.012459 | 0.012459 | 0.012459 | 0.0 | 2.92 Comm | 0.012115 | 0.012115 | 0.012115 | 0.0 | 2.84 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.09 Other | | 0.03431 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 631780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631780 -524.78532 -524.78532 176.68824 47.406089 23.1367 459.52194 -524.78532 0 631800 -524.78557 -524.78557 -3.8744889 11.452696 -14.263099 -8.8130641 -524.78557 0 631900 -524.78563 -524.78563 0.90306134 0.91915302 0.8149535 0.97507751 -524.78563 0 632000 -524.78563 -524.78563 -0.11422834 1.4307236 -1.2213887 -0.55201992 -524.78563 0 632100 -524.78563 -524.78563 0.20964958 0.43102088 1.0835044 -0.88557653 -524.78563 0 632200 -524.78563 -524.78563 0.034672625 0.0026123989 -0.023398969 0.12480445 -524.78563 0 632300 -524.78563 -524.78563 0.0001871876 -0.0018691949 -0.001806453 0.0042372107 -524.78563 0 632400 -524.78563 -524.78563 -0.00044598982 -0.00095023862 -0.00019201937 -0.00019571146 -524.78563 0 632405 -524.78563 -524.78563 2.7544049e-05 3.9890837e-05 5.5621964e-05 -1.2880654e-05 -524.78563 0 Loop time of 0.528602 on 1 procs for 625 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.785323014 -524.785631562 -524.785631562 Force two-norm initial, final = 0.369493 7.70047e-08 Force max component initial, final = 0.364771 4.4161e-08 Final line search alpha, max atom move = 1 4.4161e-08 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45412 | 0.45412 | 0.45412 | 0.0 | 85.91 Neigh | 0.016199 | 0.016199 | 0.016199 | 0.0 | 3.06 Comm | 0.015111 | 0.015111 | 0.015111 | 0.0 | 2.86 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00042653 | 0.00042653 | 0.00042653 | 0.0 | 0.08 Other | | 0.04266 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 632405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632405 -524.78035 -524.78035 190.32905 179.56648 -52.829562 444.25024 -524.78035 0 632500 -524.78063 -524.78063 -5.2868385 -2.7628421 -7.3035965 -5.7940768 -524.78063 0 632600 -524.78063 -524.78063 1.0486353 0.69265949 1.6981731 0.75507343 -524.78063 0 632700 -524.78063 -524.78063 1.1682908 0.96858671 0.9271541 1.6091315 -524.78063 0 632800 -524.78063 -524.78063 0.084546821 0.025037665 0.12815183 0.10045096 -524.78063 0 632859 -524.78063 -524.78063 0.0053587525 0.010193646 -0.0060590779 0.011941689 -524.78063 0 Loop time of 0.389058 on 1 procs for 454 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.780349723 -524.780630287 -524.780630287 Force two-norm initial, final = 0.38499 3.12702e-05 Force max component initial, final = 0.352693 9.48029e-06 Final line search alpha, max atom move = 1 9.48029e-06 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32948 | 0.32948 | 0.32948 | 0.0 | 84.69 Neigh | 0.017058 | 0.017058 | 0.017058 | 0.0 | 4.38 Comm | 0.01128 | 0.01128 | 0.01128 | 0.0 | 2.90 Output | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.01 Modify | 0.00035262 | 0.00035262 | 0.00035262 | 0.0 | 0.09 Other | | 0.03085 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 632859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632859 -524.78465 -524.78465 111.70795 89.465085 -141.61584 387.27461 -524.78465 0 632900 -524.78488 -524.78488 -5.3638418 -12.028127 -9.0462272 4.9828283 -524.78488 0 633000 -524.7849 -524.7849 0.068582987 0.4103108 0.25558921 -0.46015105 -524.7849 0 633100 -524.7849 -524.7849 -0.46562107 -0.51458372 -0.31466526 -0.56761424 -524.7849 0 633200 -524.7849 -524.7849 -0.52785822 -0.53501108 -0.5501784 -0.49838518 -524.7849 0 633300 -524.7849 -524.7849 -0.00053471231 0.011524103 -0.010527829 -0.0026004111 -524.7849 0 633400 -524.7849 -524.7849 -0.0024651492 -0.00071070634 -0.0029390358 -0.0037457056 -524.7849 0 633500 -524.7849 -524.7849 -6.2056171e-06 -1.3766774e-05 -7.8727432e-06 3.0226658e-06 -524.7849 0 633576 -524.7849 -524.7849 4.7875564e-07 4.310122e-07 5.837599e-07 4.2149483e-07 -524.7849 0 Loop time of 0.600605 on 1 procs for 717 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.784647321 -524.784904376 -524.784904376 Force two-norm initial, final = 0.341161 1.90871e-09 Force max component initial, final = 0.307503 4.63604e-10 Final line search alpha, max atom move = 1 4.63604e-10 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51977 | 0.51977 | 0.51977 | 0.0 | 86.54 Neigh | 0.013357 | 0.013357 | 0.013357 | 0.0 | 2.22 Comm | 0.017145 | 0.017145 | 0.017145 | 0.0 | 2.85 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.09 Other | | 0.0497 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 633576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633576 -524.80333 -524.80333 -113.45954 -311.92861 -256.06431 227.61429 -524.80333 0 633600 -524.8037 -524.8037 7.2750449 10.017797 8.3828448 3.424493 -524.8037 0 633700 -524.80371 -524.80371 1.0811622 3.6100933 -3.0753424 2.7087358 -524.80371 0 633800 -524.80371 -524.80371 0.69849242 -0.081147102 1.3444459 0.83217846 -524.80371 0 633900 -524.80371 -524.80371 0.30152719 -0.19244255 0.62021676 0.47680735 -524.80371 0 634000 -524.80371 -524.80371 0.015718712 0.041722702 0.010453272 -0.0050198365 -524.80371 0 634096 -524.80371 -524.80371 0.010565089 0.0061983373 0.015145752 0.010351177 -524.80371 0 Loop time of 0.448427 on 1 procs for 520 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.803331656 -524.803713843 -524.803713843 Force two-norm initial, final = 0.384425 1.54616e-05 Force max component initial, final = 0.247699 1.2027e-05 Final line search alpha, max atom move = 1 1.2027e-05 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37747 | 0.37747 | 0.37747 | 0.0 | 84.18 Neigh | 0.02115 | 0.02115 | 0.02115 | 0.0 | 4.72 Comm | 0.013388 | 0.013388 | 0.013388 | 0.0 | 2.99 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.01 Modify | 0.00038862 | 0.00038862 | 0.00038862 | 0.0 | 0.09 Other | | 0.03597 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 634096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634096 -524.83833 -524.83833 -138.06952 -232.02294 -326.11509 143.92948 -524.83833 0 634100 -524.83874 -524.83874 -324.68751 -509.83208 -163.68055 -300.54988 -524.83874 0 634200 -524.8388 -524.8388 -0.14245531 -0.26532039 -0.40429666 0.24225111 -524.8388 0 634300 -524.8388 -524.8388 0.0098217166 -0.027224556 0.086179875 -0.029490169 -524.8388 0 634400 -524.8388 -524.8388 -0.0019330194 -0.069344417 0.074277664 -0.010732305 -524.8388 0 634450 -524.8388 -524.8388 -5.7230245e-05 -0.00033255506 0.00041315293 -0.0002522886 -524.8388 0 Loop time of 0.294742 on 1 procs for 354 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 = -524.838334668 -524.838803124 -524.838803124 Force two-norm initial, final = 0.360404 4.85757e-06 Force max component initial, final = 0.258947 1.16845e-06 Final line search alpha, max atom move = 1 1.16845e-06 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25852 | 0.25852 | 0.25852 | 0.0 | 87.71 Neigh | 0.0031984 | 0.0031984 | 0.0031984 | 0.0 | 1.09 Comm | 0.0082133 | 0.0082133 | 0.0082133 | 0.0 | 2.79 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.02 Modify | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.09 Other | | 0.02448 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 634450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634450 -524.88158 -524.88158 -82.0842 65.326491 -368.83494 57.255846 -524.88158 0 634500 -524.88197 -524.88197 0.22375061 -0.13204639 1.5918549 -0.78855673 -524.88197 0 634600 -524.88197 -524.88197 0.027512199 0.096420775 0.071016121 -0.084900301 -524.88197 0 634631 -524.88197 -524.88197 -0.00038296631 -0.0048018744 -0.029843696 0.033496672 -524.88197 0 Loop time of 0.152874 on 1 procs for 181 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 = -524.881581906 -524.881970027 -524.881970027 Force two-norm initial, final = 0.321377 3.60329e-05 Force max component initial, final = 0.292841 2.65928e-05 Final line search alpha, max atom move = 1 2.65928e-05 Iterations, force evaluations = 181 362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13133 | 0.13133 | 0.13133 | 0.0 | 85.91 Neigh | 0.0046585 | 0.0046585 | 0.0046585 | 0.0 | 3.05 Comm | 0.0043607 | 0.0043607 | 0.0043607 | 0.0 | 2.85 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.01 Modify | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.09 Other | | 0.01237 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 634631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634631 -524.92087 -524.92087 -73.652983 274.61529 -406.2232 -89.351038 -524.92087 0 634700 -524.92118 -524.92118 -0.49153403 -0.01884361 -0.69104982 -0.76470867 -524.92118 0 634800 -524.92118 -524.92118 0.0042276846 -0.31630901 0.23538221 0.093609863 -524.92118 0 634900 -524.92118 -524.92118 0.031165002 -0.19561375 0.18586335 0.1032454 -524.92118 0 635000 -524.92118 -524.92118 0.035411834 -0.35543965 0.19693309 0.26474206 -524.92118 0 635005 -524.92118 -524.92118 -0.0032662685 0.017919536 -0.00062438044 -0.027093962 -524.92118 0 Loop time of 0.312725 on 1 procs for 374 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.920873934 -524.921179481 -524.921179481 Force two-norm initial, final = 0.40581 4.47431e-05 Force max component initial, final = 0.322508 2.15098e-05 Final line search alpha, max atom move = 1 2.15098e-05 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27108 | 0.27108 | 0.27108 | 0.0 | 86.68 Neigh | 0.0069723 | 0.0069723 | 0.0069723 | 0.0 | 2.23 Comm | 0.0088501 | 0.0088501 | 0.0088501 | 0.0 | 2.83 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.01 Modify | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.09 Other | | 0.02551 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 635005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635005 -524.94421 -524.94421 -65.631582 374.25949 -426.7942 -144.36003 -524.94421 0 635100 -524.94439 -524.94439 -0.068739594 -1.5834626 -0.055225825 1.4324696 -524.94439 0 635200 -524.94439 -524.94439 -0.033567428 -0.014265433 -0.046753119 -0.03968373 -524.94439 0 635209 -524.94439 -524.94439 0.0022312855 0.0035194484 0.0030423524 0.00013205565 -524.94439 0 Loop time of 0.175392 on 1 procs for 204 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 = -524.944213692 -524.944391806 -524.944391806 Force two-norm initial, final = 0.468053 7.42676e-06 Force max component initial, final = 0.338822 2.79336e-06 Final line search alpha, max atom move = 1 2.79336e-06 Iterations, force evaluations = 204 408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14839 | 0.14839 | 0.14839 | 0.0 | 84.61 Neigh | 0.0078583 | 0.0078583 | 0.0078583 | 0.0 | 4.48 Comm | 0.0051033 | 0.0051033 | 0.0051033 | 0.0 | 2.91 Output | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.02 Modify | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.08 Other | | 0.01387 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 635209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635209 -524.94185 -524.94185 8.1898839 417.84833 -413.3524 20.07372 -524.94185 0 635300 -524.94192 -524.94192 0.005194649 0.011338022 -0.008750317 0.012996242 -524.94192 0 635400 -524.94192 -524.94192 0.0089957704 0.0069374526 0.0015367179 0.018513141 -524.94192 0 635481 -524.94192 -524.94192 -5.7534637e-05 -8.6300175e-05 2.8398155e-05 -0.00011470189 -524.94192 0 Loop time of 0.221808 on 1 procs for 272 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 = -524.941853194 -524.941920381 -524.941920381 Force two-norm initial, final = 0.466898 2.09445e-07 Force max component initial, final = 0.331706 9.10553e-08 Final line search alpha, max atom move = 1 9.10553e-08 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19695 | 0.19695 | 0.19695 | 0.0 | 88.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0060501 | 0.0060501 | 0.0060501 | 0.0 | 2.73 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.01 Modify | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.09 Other | | 0.01858 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 635481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635481 -524.90789 -524.90789 70.037093 391.42086 -374.72639 193.41681 -524.90789 0 635500 -524.90816 -524.90816 30.964868 87.846591 32.903548 -27.855534 -524.90816 0 635600 -524.90818 -524.90818 0.016343308 -4.5245878 2.8615602 1.7120575 -524.90818 0 635700 -524.90818 -524.90818 -0.045097095 -0.01091643 0.13788484 -0.26225969 -524.90818 0 635800 -524.90818 -524.90818 -0.001093926 -0.013531982 0.004389528 0.0058606761 -524.90818 0 635900 -524.90818 -524.90818 1.1879574e-07 7.4177574e-07 7.1624362e-07 -1.1016321e-06 -524.90818 0 635941 -524.90818 -524.90818 1.0089663e-07 9.8952333e-08 9.6236524e-08 1.0750103e-07 -524.90818 0 Loop time of 0.38076 on 1 procs for 460 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.907890953 -524.908181436 -524.908181436 Force two-norm initial, final = 0.463007 1.86467e-10 Force max component initial, final = 0.310729 8.53379e-11 Final line search alpha, max atom move = 1 8.53379e-11 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33073 | 0.33073 | 0.33073 | 0.0 | 86.86 Neigh | 0.0075846 | 0.0075846 | 0.0075846 | 0.0 | 1.99 Comm | 0.010835 | 0.010835 | 0.010835 | 0.0 | 2.85 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.09 Other | | 0.03122 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 635941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635941 -524.84163 -524.84163 82.428705 312.07521 -315.59005 250.80096 -524.84163 0 636000 -524.84245 -524.84245 -7.9484311 -15.053499 -50.598522 41.806727 -524.84245 0 636100 -524.84246 -524.84246 3.7043204 1.1111724 0.7269044 9.2748844 -524.84246 0 636200 -524.84246 -524.84246 0.44280024 1.0147103 -0.22906038 0.54275075 -524.84246 0 636300 -524.84246 -524.84246 0.011639108 0.067770911 -0.049713097 0.016859511 -524.84246 0 636314 -524.84246 -524.84246 0.0905032 0.083749157 0.093358882 0.094401561 -524.84246 0 Loop time of 0.321393 on 1 procs for 373 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.841629623 -524.842457059 -524.842457059 Force two-norm initial, final = 0.430161 0.000125392 Force max component initial, final = 0.250544 7.49425e-05 Final line search alpha, max atom move = 1 7.49425e-05 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26937 | 0.26937 | 0.26937 | 0.0 | 83.81 Neigh | 0.016806 | 0.016806 | 0.016806 | 0.0 | 5.23 Comm | 0.009527 | 0.009527 | 0.009527 | 0.0 | 2.96 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.01 Modify | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.08 Other | | 0.02539 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 636314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636314 -524.74657 -524.74657 132.2406 261.35914 -218.68908 354.05173 -524.74657 0 636400 -524.74842 -524.74842 10.19902 27.859033 3.8062868 -1.0682598 -524.74842 0 636500 -524.74842 -524.74842 -0.031767746 1.2975025 -0.37505491 -1.0177508 -524.74842 0 636600 -524.74842 -524.74842 -0.040833766 -0.013036209 0.014222778 -0.12368786 -524.74842 0 636700 -524.74842 -524.74842 0.0030759129 0.00086700988 0.0020728858 0.006287843 -524.74842 0 Loop time of 0.335086 on 1 procs for 386 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 = -524.746566292 -524.748421691 -524.748421691 Force two-norm initial, final = 0.448164 7.23545e-06 Force max component initial, final = 0.281102 4.9922e-06 Final line search alpha, max atom move = 1 4.9922e-06 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2793 | 0.2793 | 0.2793 | 0.0 | 83.35 Neigh | 0.018516 | 0.018516 | 0.018516 | 0.0 | 5.53 Comm | 0.010082 | 0.010082 | 0.010082 | 0.0 | 3.01 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.01 Modify | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.09 Other | | 0.02685 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 636700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636700 -524.63002 -524.63002 251.01665 272.81578 -81.936601 562.17077 -524.63002 0 636800 -524.63359 -524.63359 -13.655951 -41.325987 39.519144 -39.161011 -524.63359 0 636900 -524.63361 -524.63361 0.014234879 -0.011273812 -0.098555981 0.15253443 -524.63361 0 637000 -524.63361 -524.63361 0.044350652 -0.089791093 0.054551541 0.16829151 -524.63361 0 637100 -524.63361 -524.63361 0.031116226 0.020274633 0.041171984 0.031902061 -524.63361 0 637101 -524.63361 -524.63361 -0.024399625 -0.10614769 0.016666067 0.016282742 -524.63361 0 Loop time of 0.352151 on 1 procs for 401 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.630023649 -524.63361199 -524.63361199 Force two-norm initial, final = 0.58163 8.95181e-05 Force max component initial, final = 0.446412 8.43111e-05 Final line search alpha, max atom move = 1 8.43111e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28934 | 0.28934 | 0.28934 | 0.0 | 82.16 Neigh | 0.02384 | 0.02384 | 0.02384 | 0.0 | 6.77 Comm | 0.010862 | 0.010862 | 0.010862 | 0.0 | 3.08 Output | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.01 Modify | 0.00030661 | 0.00030661 | 0.00030661 | 0.0 | 0.09 Other | | 0.02776 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 637101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637101 -524.50272 -524.50272 371.35251 282.64169 45.747959 785.6679 -524.50272 0 637200 -524.5083 -524.5083 2.5370441 3.1704833 1.8769524 2.5636965 -524.5083 0 637300 -524.50831 -524.50831 -0.99828083 -2.9036819 1.4188556 -1.5100162 -524.50831 0 637400 -524.50831 -524.50831 -0.056344415 -0.31030045 -0.50982676 0.65109397 -524.50831 0 637500 -524.50831 -524.50831 -0.28673995 -0.16877451 -0.36043012 -0.33101521 -524.50831 0 637524 -524.50831 -524.50831 0.051364167 0.056312286 0.0548922 0.042888017 -524.50831 0 Loop time of 0.37102 on 1 procs for 423 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 = -524.502718322 -524.508306313 -524.508306313 Force two-norm initial, final = 0.753751 7.1814e-05 Force max component initial, final = 0.624072 4.47479e-05 Final line search alpha, max atom move = 1 4.47479e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30491 | 0.30491 | 0.30491 | 0.0 | 82.18 Neigh | 0.025663 | 0.025663 | 0.025663 | 0.0 | 6.92 Comm | 0.011355 | 0.011355 | 0.011355 | 0.0 | 3.06 Output | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.01 Modify | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.08 Other | | 0.02873 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 67 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 637524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637524 -524.37352 -524.37352 351.38293 92.955714 65.567817 895.62526 -524.37352 0 637600 -524.37964 -524.37964 -40.180495 -8.91367 -82.904187 -28.723628 -524.37964 0 637700 -524.37973 -524.37973 0.060294468 -0.23375089 0.62714995 -0.21251566 -524.37973 0 637800 -524.37973 -524.37973 -0.014192132 0.065589309 -0.17994999 0.071784291 -524.37973 0 637826 -524.37973 -524.37973 0.057345313 0.074060039 0.038768934 0.059206966 -524.37973 0 Loop time of 0.283751 on 1 procs for 302 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 = -524.373517477 -524.379732324 -524.379732324 Force two-norm initial, final = 0.808114 0.00010485 Force max component initial, final = 0.711712 5.88819e-05 Final line search alpha, max atom move = 1 5.88819e-05 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22255 | 0.22255 | 0.22255 | 0.0 | 78.43 Neigh | 0.030532 | 0.030532 | 0.030532 | 0.0 | 10.76 Comm | 0.0092008 | 0.0092008 | 0.0092008 | 0.0 | 3.24 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.02 Modify | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.08 Other | | 0.0212 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 80 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 637826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637826 -524.2424 -524.2424 178.03393 -273.02165 -32.280926 839.40437 -524.2424 0 637900 -524.24812 -524.24812 1.4421211 -12.148133 4.2814908 12.193005 -524.24812 0 638000 -524.24826 -524.24826 -2.8057516 -1.0993947 -4.511655 -2.8062052 -524.24826 0 638100 -524.24826 -524.24826 0.037643433 0.79542761 -1.003872 0.32137466 -524.24826 0 638200 -524.24826 -524.24826 -1.7035971 -1.6229975 -1.6671127 -1.820681 -524.24826 0 638300 -524.24826 -524.24826 0.0052422131 -0.037044145 0.054769402 -0.0019986183 -524.24826 0 638389 -524.24826 -524.24826 -9.0110822e-05 -0.00030996095 -0.00033728594 0.00037691443 -524.24826 0 Loop time of 0.493874 on 1 procs for 563 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 = -524.242398927 -524.248259797 -524.248259797 Force two-norm initial, final = 0.786703 6.58203e-07 Force max component initial, final = 0.66733 2.99621e-07 Final line search alpha, max atom move = 1 2.99621e-07 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40826 | 0.40826 | 0.40826 | 0.0 | 82.66 Neigh | 0.031931 | 0.031931 | 0.031931 | 0.0 | 6.47 Comm | 0.014882 | 0.014882 | 0.014882 | 0.0 | 3.01 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.08 Other | | 0.03835 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 638389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638389 -524.11155 -524.11155 233.08136 -277.0658 73.087766 903.22211 -524.11155 0 638400 -524.11625 -524.11625 364.26807 130.94891 679.27741 282.57788 -524.11625 0 638500 -524.11756 -524.11756 -2.6874129 -28.677197 30.148901 -9.5339427 -524.11756 0 638600 -524.11762 -524.11762 11.865131 -5.4282738 47.147368 -6.1237025 -524.11762 0 638700 -524.11763 -524.11763 -0.064039342 -0.084348835 -0.10859497 0.00082578361 -524.11763 0 638800 -524.11763 -524.11763 -0.0069246661 -0.0068688114 -0.012747108 -0.0011580787 -524.11763 0 638853 -524.11763 -524.11763 0.0011749443 0.0029156922 0.0032889683 -0.0026798276 -524.11763 0 Loop time of 0.438041 on 1 procs for 464 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.111554403 -524.117625856 -524.117625856 Force two-norm initial, final = 0.832317 1.00242e-05 Force max component initial, final = 0.718329 2.6165e-06 Final line search alpha, max atom move = 1 2.6165e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34153 | 0.34153 | 0.34153 | 0.0 | 77.97 Neigh | 0.050106 | 0.050106 | 0.050106 | 0.0 | 11.44 Comm | 0.014059 | 0.014059 | 0.014059 | 0.0 | 3.21 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.08 Other | | 0.03195 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 128 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 : 638853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638853 -524.12496 -524.12496 21.061128 8.1246714 88.218306 -33.159595 -524.12496 0 638900 -524.12496 -524.12496 0.2455761 -1.2871288 1.0493852 0.97447185 -524.12496 0 639000 -524.12496 -524.12496 0.0086801382 -0.00084081968 0.0066427533 0.020238481 -524.12496 0 639023 -524.12496 -524.12496 -0.0044875756 0.0031991094 0.0042201604 -0.020881997 -524.12496 0 Loop time of 0.142011 on 1 procs for 170 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.124956604 -524.1249628 -524.1249628 Force two-norm initial, final = 0.0757674 2.12713e-05 Force max component initial, final = 0.0701892 1.66148e-05 Final line search alpha, max atom move = 1 1.66148e-05 Iterations, force evaluations = 170 340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12488 | 0.12488 | 0.12488 | 0.0 | 87.94 Neigh | 0.0015821 | 0.0015821 | 0.0015821 | 0.0 | 1.11 Comm | 0.0039134 | 0.0039134 | 0.0039134 | 0.0 | 2.76 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.02 Modify | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.09 Other | | 0.01148 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 639023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639023 -523.99682 -523.99682 272.51617 -234.29541 150.33781 901.50612 -523.99682 0 639100 -524.0025 -524.0025 2.4494332 1.8423769 73.696468 -68.190546 -524.0025 0 639200 -524.00263 -524.00263 1.1419688 1.3709981 1.0984398 0.95646861 -524.00263 0 639300 -524.00263 -524.00263 0.60794076 0.80977208 0.54052314 0.47352706 -524.00263 0 639377 -524.00263 -524.00263 -0.039100223 -0.06268129 -0.016358372 -0.038261006 -524.00263 0 Loop time of 0.338144 on 1 procs for 354 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 = -523.996816119 -524.002629977 -524.002629977 Force two-norm initial, final = 0.822766 7.55134e-05 Force max component initial, final = 0.717268 4.99022e-05 Final line search alpha, max atom move = 1 4.99022e-05 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26005 | 0.26005 | 0.26005 | 0.0 | 76.91 Neigh | 0.042354 | 0.042354 | 0.042354 | 0.0 | 12.53 Comm | 0.011052 | 0.011052 | 0.011052 | 0.0 | 3.27 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.01 Modify | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.08 Other | | 0.02437 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 108 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 639377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639377 -523.8875 -523.8875 298.73882 -147.2215 190.41471 853.02326 -523.8875 0 639400 -523.89203 -523.89203 272.61243 439.70644 414.84872 -36.717858 -523.89203 0 639500 -523.8927 -523.8927 -4.3253644 -1.3908118 -4.8137958 -6.7714857 -523.8927 0 639600 -523.89271 -523.89271 -0.45715677 0.6143755 -2.3225866 0.33674081 -523.89271 0 639700 -523.89271 -523.89271 -0.25773863 -0.1254891 -0.15596985 -0.49175696 -523.89271 0 639778 -523.89271 -523.89271 -0.043592254 -0.013376357 -0.072413428 -0.044986977 -523.89271 0 Loop time of 0.364925 on 1 procs for 401 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.887503538 -523.892706492 -523.892706492 Force two-norm initial, final = 0.77038 6.88812e-05 Force max component initial, final = 0.679007 5.7662e-05 Final line search alpha, max atom move = 1 5.7662e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2944 | 0.2944 | 0.2944 | 0.0 | 80.67 Neigh | 0.031451 | 0.031451 | 0.031451 | 0.0 | 8.62 Comm | 0.011324 | 0.011324 | 0.011324 | 0.0 | 3.10 Output | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.01 Modify | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.09 Other | | 0.02739 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 639778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639778 -523.79498 -523.79498 312.02361 -12.542481 175.39611 773.21721 -523.79498 0 639800 -523.7985 -523.7985 -83.011423 -160.09566 -20.44575 -68.492854 -523.7985 0 639900 -523.7993 -523.7993 -45.527437 -101.99503 -19.946649 -14.640635 -523.7993 0 640000 -523.79932 -523.79932 -0.82246216 -0.93847874 -1.1995402 -0.32936756 -523.79932 0 640100 -523.79932 -523.79932 -0.30542952 -0.19691496 0.049792864 -0.76916647 -523.79932 0 640200 -523.79932 -523.79932 0.0053216265 0.016760348 -0.010820244 0.010024776 -523.79932 0 640232 -523.79932 -523.79932 0.0072224234 0.0093534486 0.0081595657 0.0041542559 -523.79932 0 Loop time of 0.423873 on 1 procs for 454 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.794977071 -523.799318326 -523.799318326 Force two-norm initial, final = 0.687919 1.3533e-05 Force max component initial, final = 0.615783 7.45304e-06 Final line search alpha, max atom move = 1 7.45304e-06 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33387 | 0.33387 | 0.33387 | 0.0 | 78.77 Neigh | 0.044247 | 0.044247 | 0.044247 | 0.0 | 10.44 Comm | 0.01354 | 0.01354 | 0.01354 | 0.0 | 3.19 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.00034666 | 0.00034666 | 0.00034666 | 0.0 | 0.08 Other | | 0.0318 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 111 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 : 640232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640232 -523.72243 -523.72243 332.80045 174.84048 134.41404 689.14683 -523.72243 0 640300 -523.72586 -523.72586 -8.5110016 -5.580948 -8.6444707 -11.307586 -523.72586 0 640400 -523.72596 -523.72596 1.9997987 -10.017072 26.224744 -10.208275 -523.72596 0 640500 -523.72596 -523.72596 -0.71252063 -0.77641278 -3.0387468 1.6775977 -523.72596 0 640600 -523.72596 -523.72596 0.012696267 0.92263529 -0.069705274 -0.81484122 -523.72596 0 640700 -523.72596 -523.72596 0.011076219 0.024957903 0.0094935754 -0.0012228207 -523.72596 0 640800 -523.72596 -523.72596 4.4766864e-05 0.0017039568 -0.00010274283 -0.0014669134 -523.72596 0 640806 -523.72596 -523.72596 -0.0012665379 -0.0093339289 0.0056817737 -0.00014745864 -523.72596 0 Loop time of 0.51643 on 1 procs for 574 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.722429361 -523.725964081 -523.725964081 Force two-norm initial, final = 0.622006 8.78136e-06 Force max component initial, final = 0.549104 7.44067e-06 Final line search alpha, max atom move = 1 7.44067e-06 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42143 | 0.42143 | 0.42143 | 0.0 | 81.60 Neigh | 0.038869 | 0.038869 | 0.038869 | 0.0 | 7.53 Comm | 0.015889 | 0.015889 | 0.015889 | 0.0 | 3.08 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.01 Modify | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.08 Other | | 0.03973 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 640806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640806 -523.67288 -523.67288 347.28663 347.21674 96.06997 598.57318 -523.67288 0 640900 -523.67552 -523.67552 23.915169 29.2412 -9.0782179 51.582524 -523.67552 0 641000 -523.67559 -523.67559 -0.30178129 -2.338746 -3.308886 4.7422881 -523.67559 0 641100 -523.67559 -523.67559 0.076981293 -0.36372251 0.3649468 0.22971959 -523.67559 0 641143 -523.67559 -523.67559 -0.0098696528 -0.02298414 -0.014749468 0.0081246496 -523.67559 0 Loop time of 0.297987 on 1 procs for 337 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 = -523.672879064 -523.675593765 -523.675593765 Force two-norm initial, final = 0.588605 2.47578e-05 Force max component initial, final = 0.477182 1.83303e-05 Final line search alpha, max atom move = 1 1.83303e-05 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24772 | 0.24772 | 0.24772 | 0.0 | 83.13 Neigh | 0.01809 | 0.01809 | 0.01809 | 0.0 | 6.07 Comm | 0.0088093 | 0.0088093 | 0.0088093 | 0.0 | 2.96 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.01 Modify | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.08 Other | | 0.0231 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641143 -523.64521 -523.64521 213.37611 214.03655 22.415257 403.67652 -523.64521 0 641200 -523.64635 -523.64635 -37.775075 -108.5758 37.735617 -42.485038 -523.64635 0 641300 -523.64644 -523.64644 -2.9300398 -11.068343 -0.8363531 3.114577 -523.64644 0 641400 -523.64645 -523.64645 -2.3790283 -2.1072061 -3.0461426 -1.9837364 -523.64645 0 641500 -523.64645 -523.64645 -0.01704598 -0.023177984 -0.0027867219 -0.025173233 -523.64645 0 641600 -523.64645 -523.64645 -0.00022799065 0.001345794 -0.0002337086 -0.0017960574 -523.64645 0 641700 -523.64645 -523.64645 -1.8260058e-05 1.5992215e-07 -0.00024467108 0.00018973098 -523.64645 0 641705 -523.64645 -523.64645 0.00013596744 0.00010368543 0.00017713625 0.00012708063 -523.64645 0 Loop time of 0.49385 on 1 procs for 562 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 = -523.645209851 -523.646453627 -523.646453627 Force two-norm initial, final = 0.384696 2.06993e-07 Force max component initial, final = 0.321977 1.4134e-07 Final line search alpha, max atom move = 1 1.4134e-07 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41098 | 0.41098 | 0.41098 | 0.0 | 83.22 Neigh | 0.02932 | 0.02932 | 0.02932 | 0.0 | 5.94 Comm | 0.014704 | 0.014704 | 0.014704 | 0.0 | 2.98 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00039744 | 0.00039744 | 0.00039744 | 0.0 | 0.08 Other | | 0.03837 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 75 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641705 -523.63131 -523.63131 56.039259 -2.8426088 -21.452427 192.41281 -523.63131 0 641800 -523.63159 -523.63159 4.8893996 3.4426087 3.7173589 7.5082311 -523.63159 0 641900 -523.63159 -523.63159 -1.5420624 -1.1629147 -2.9268831 -0.53638941 -523.63159 0 642000 -523.63159 -523.63159 -0.0022273768 0.15188328 -0.058231632 -0.10033378 -523.63159 0 642100 -523.63159 -523.63159 0.0018000163 0.0028193455 0.0032021467 -0.00062144341 -523.63159 0 642103 -523.63159 -523.63159 -0.0098896832 -0.005435866 -0.014087864 -0.010145319 -523.63159 0 Loop time of 0.36183 on 1 procs for 398 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 = -523.631309671 -523.631593073 -523.631593073 Force two-norm initial, final = 0.163874 1.9112e-05 Force max component initial, final = 0.153524 1.12424e-05 Final line search alpha, max atom move = 1 1.12424e-05 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29175 | 0.29175 | 0.29175 | 0.0 | 80.63 Neigh | 0.031401 | 0.031401 | 0.031401 | 0.0 | 8.68 Comm | 0.011171 | 0.011171 | 0.011171 | 0.0 | 3.09 Output | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.02 Modify | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.08 Other | | 0.02717 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 642103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642103 -523.62872 -523.62872 14.2878 22.624285 -28.030695 48.26981 -523.62872 0 642200 -523.62873 -523.62873 1.9870231 0.8092258 1.1953414 3.956502 -523.62873 0 642300 -523.62873 -523.62873 1.5587971 1.3140566 1.4638606 1.8984741 -523.62873 0 642400 -523.62873 -523.62873 1.202908 1.075691 1.8775576 0.6554754 -523.62873 0 642500 -523.62873 -523.62873 -0.056435558 -0.48307554 0.6750148 -0.36124593 -523.62873 0 642600 -523.62873 -523.62873 0.01479883 0.010415264 0.0059557738 0.028025453 -523.62873 0 642700 -523.62873 -523.62873 0.003889072 0.0052659242 0.0050793371 0.0013219548 -523.62873 0 642800 -523.62873 -523.62873 0.00028576085 0.00020036138 0.0002844827 0.00037243849 -523.62873 0 642900 -523.62873 -523.62873 9.879436e-08 9.4336917e-08 1.0519964e-07 9.6846527e-08 -523.62873 0 643000 -523.62873 -523.62873 -2.1198002e-08 9.8460694e-09 -3.7390488e-08 -3.6049586e-08 -523.62873 0 643006 -523.62873 -523.62873 -5.2144492e-09 -8.0707323e-09 -1.4306515e-09 -6.1419639e-09 -523.62873 0 Loop time of 0.752995 on 1 procs for 903 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.628715789 -523.628730725 -523.628730725 Force two-norm initial, final = 0.0493269 1.27668e-11 Force max component initial, final = 0.0385197 6.44068e-12 Final line search alpha, max atom move = 1 6.44068e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66807 | 0.66807 | 0.66807 | 0.0 | 88.72 Neigh | 0.0027759 | 0.0027759 | 0.0027759 | 0.0 | 0.37 Comm | 0.02012 | 0.02012 | 0.02012 | 0.0 | 2.67 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 0.09 Other | | 0.06126 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 643006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643006 -523.63759 -523.63759 -36.342612 51.154641 -32.332647 -127.84983 -523.63759 0 643100 -523.6377 -523.6377 4.3774304 -1.2686508 13.671836 0.72910597 -523.6377 0 643200 -523.6377 -523.6377 0.48918872 0.038121911 -3.2791226 4.7085669 -523.6377 0 643300 -523.6377 -523.6377 -0.047921305 0.54478295 -0.51620622 -0.17234065 -523.6377 0 643400 -523.6377 -523.6377 -0.047595941 -0.062239333 -0.067516721 -0.013031769 -523.6377 0 643435 -523.6377 -523.6377 0.024425109 0.032596259 0.013221183 0.027457884 -523.6377 0 Loop time of 0.376439 on 1 procs for 429 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.637590207 -523.637703999 -523.637703999 Force two-norm initial, final = 0.117529 4.11332e-05 Force max component initial, final = 0.102029 2.60098e-05 Final line search alpha, max atom move = 1 2.60098e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31849 | 0.31849 | 0.31849 | 0.0 | 84.60 Neigh | 0.017305 | 0.017305 | 0.017305 | 0.0 | 4.60 Comm | 0.010836 | 0.010836 | 0.010836 | 0.0 | 2.88 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.09 Other | | 0.02942 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 643435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643435 -523.65829 -523.65829 -134.2346 0.57701534 -46.414611 -356.8662 -523.65829 0 643500 -523.65902 -523.65902 -12.177739 -13.289685 -19.733581 -3.5099512 -523.65902 0 643600 -523.65906 -523.65906 -3.5895242 -6.070878 -0.26672236 -4.4309721 -523.65906 0 643700 -523.65906 -523.65906 2.5258777 2.3871391 0.94252518 4.2479689 -523.65906 0 643800 -523.65906 -523.65906 -1.4143461 -1.1274402 -1.732095 -1.383503 -523.65906 0 643860 -523.65906 -523.65906 -0.00059220513 0.0012293193 0.00032954834 -0.003335483 -523.65906 0 Loop time of 0.380558 on 1 procs for 425 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.658293173 -523.659062491 -523.659062491 Force two-norm initial, final = 0.299345 1.33131e-05 Force max component initial, final = 0.284765 3.15446e-06 Final line search alpha, max atom move = 1 3.15446e-06 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31464 | 0.31464 | 0.31464 | 0.0 | 82.68 Neigh | 0.025267 | 0.025267 | 0.025267 | 0.0 | 6.64 Comm | 0.011313 | 0.011313 | 0.011313 | 0.0 | 2.97 Output | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.02 Modify | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.09 Other | | 0.02895 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 643860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643860 -523.69586 -523.69586 -360.52459 -291.35706 -104.50266 -685.71404 -523.69586 0 643900 -523.698 -523.698 71.828578 107.44741 -52.434413 160.47273 -523.698 0 644000 -523.69845 -523.69845 -4.5314566 9.1267431 -4.9116359 -17.809477 -523.69845 0 644100 -523.69846 -523.69846 0.21388402 0.53741746 0.12293147 -0.018696863 -523.69846 0 644200 -523.69846 -523.69846 0.44324791 0.21603508 0.2142732 0.89943545 -523.69846 0 644300 -523.69846 -523.69846 -0.0020231933 -0.0019494712 -0.0024730484 -0.0016470604 -523.69846 0 644323 -523.69846 -523.69846 -0.00033410412 0.00014785619 -0.00017064211 -0.00097952645 -523.69846 0 Loop time of 0.427904 on 1 procs for 463 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.695855185 -523.69845987 -523.69845987 Force two-norm initial, final = 0.621545 1.77402e-06 Force max component initial, final = 0.547031 7.81367e-07 Final line search alpha, max atom move = 1 7.81367e-07 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34303 | 0.34303 | 0.34303 | 0.0 | 80.17 Neigh | 0.038972 | 0.038972 | 0.038972 | 0.0 | 9.11 Comm | 0.013302 | 0.013302 | 0.013302 | 0.0 | 3.11 Output | 5.9605e-05 | 5.9605e-05 | 5.9605e-05 | 0.0 | 0.01 Modify | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.08 Other | | 0.03219 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 Neighbor list builds = 98 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 644323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644323 -523.75766 -523.75766 -450.56518 -285.91853 -166.9442 -898.83281 -523.75766 0 644400 -523.76153 -523.76153 -10.70077 -13.152095 -5.6122689 -13.337945 -523.76153 0 644500 -523.76173 -523.76173 -2.3360328 -1.6314959 -2.9693946 -2.4072079 -523.76173 0 644600 -523.76173 -523.76173 -0.50283895 -1.1286733 1.4755557 -1.8553993 -523.76173 0 644700 -523.76173 -523.76173 -0.14802213 -0.38900535 -0.13651125 0.081450208 -523.76173 0 644757 -523.76173 -523.76173 -0.033337713 -0.020353532 -0.020653675 -0.059005932 -523.76173 0 Loop time of 0.402214 on 1 procs for 434 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 = -523.757662883 -523.761733613 -523.761733613 Force two-norm initial, final = 0.794509 8.13128e-05 Force max component initial, final = 0.716681 4.70442e-05 Final line search alpha, max atom move = 1 4.70442e-05 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32301 | 0.32301 | 0.32301 | 0.0 | 80.31 Neigh | 0.035985 | 0.035985 | 0.035985 | 0.0 | 8.95 Comm | 0.012537 | 0.012537 | 0.012537 | 0.0 | 3.12 Output | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.01 Modify | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.08 Other | | 0.03032 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 644757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644757 -523.84272 -523.84272 -446.84157 -103.74435 -200.41162 -1036.3687 -523.84272 0 644800 -523.84728 -523.84728 -18.568836 -15.289206 -18.969292 -21.448011 -523.84728 0 644900 -523.84769 -523.84769 -2.0464479 -4.8988882 8.1354214 -9.375877 -523.84769 0 645000 -523.84769 -523.84769 0.58855842 0.49701545 0.38547487 0.88318496 -523.84769 0 645100 -523.84769 -523.84769 0.28276052 0.53494663 0.15728725 0.15604767 -523.84769 0 645200 -523.84769 -523.84769 0.14368953 0.11059299 0.31326358 0.0072120086 -523.84769 0 645300 -523.84769 -523.84769 0.00076136066 0.00073716818 0.0011740999 0.00037281385 -523.84769 0 645306 -523.84769 -523.84769 0.00045624749 -0.0019716441 0.008481792 -0.0051414055 -523.84769 0 Loop time of 0.494822 on 1 procs for 549 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.842716082 -523.847690522 -523.847690522 Force two-norm initial, final = 0.884154 8.08389e-06 Force max component initial, final = 0.82587 6.75588e-06 Final line search alpha, max atom move = 1 6.75588e-06 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40751 | 0.40751 | 0.40751 | 0.0 | 82.35 Neigh | 0.034743 | 0.034743 | 0.034743 | 0.0 | 7.02 Comm | 0.014693 | 0.014693 | 0.014693 | 0.0 | 2.97 Output | 7.1526e-05 | 7.1526e-05 | 7.1526e-05 | 0.0 | 0.01 Modify | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.08 Other | | 0.03741 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 88 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 : 645306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645306 -523.94698 -523.94698 -460.04284 42.649872 -239.77968 -1182.9987 -523.94698 0 645400 -523.95289 -523.95289 11.615049 55.923484 -45.287643 24.209305 -523.95289 0 645500 -523.95301 -523.95301 -2.1624087 -5.2849123 1.7138789 -2.9161925 -523.95301 0 645600 -523.95301 -523.95301 -1.0254337 -3.5959036 -0.016710521 0.53631317 -523.95301 0 645700 -523.95302 -523.95302 -0.61053128 -0.5226855 -1.2187551 -0.090153216 -523.95302 0 645800 -523.95302 -523.95302 0.048476302 0.063672129 -0.05579943 0.13755621 -523.95302 0 645864 -523.95302 -523.95302 -0.0011177664 2.1219247e-05 0.0045689027 -0.0079434212 -523.95302 0 Loop time of 0.513918 on 1 procs for 558 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 = -523.946982379 -523.953016101 -523.953016101 Force two-norm initial, final = 1.00755 1.2825e-05 Force max component initial, final = 0.942203 6.32643e-06 Final line search alpha, max atom move = 1 6.32643e-06 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41478 | 0.41478 | 0.41478 | 0.0 | 80.71 Neigh | 0.044645 | 0.044645 | 0.044645 | 0.0 | 8.69 Comm | 0.015732 | 0.015732 | 0.015732 | 0.0 | 3.06 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00042439 | 0.00042439 | 0.00042439 | 0.0 | 0.08 Other | | 0.03827 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 112 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 645864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645864 -524.06689 -524.06689 -474.46605 134.0546 -239.44506 -1318.0077 -524.06689 0 645900 -524.07323 -524.07323 -45.010605 -119.32994 -26.18005 10.478174 -524.07323 0 646000 -524.07388 -524.07388 5.311063 18.281768 40.127885 -42.476464 -524.07388 0 646100 -524.07391 -524.07391 2.1222119 5.8807016 2.8958847 -2.4099505 -524.07391 0 646180 -524.07391 -524.07391 0.059273373 0.07107409 0.029139828 0.077606201 -524.07391 0 Loop time of 0.30273 on 1 procs for 316 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 = -524.066894749 -524.073914306 -524.073914306 Force two-norm initial, final = 1.12284 0.000109811 Force max component initial, final = 1.04917 6.17777e-05 Final line search alpha, max atom move = 1 6.17777e-05 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23542 | 0.23542 | 0.23542 | 0.0 | 77.77 Neigh | 0.035655 | 0.035655 | 0.035655 | 0.0 | 11.78 Comm | 0.00965 | 0.00965 | 0.00965 | 0.0 | 3.19 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.01 Modify | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.08 Other | | 0.02173 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 646180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646180 -524.19772 -524.19772 -478.51533 177.15009 -188.11488 -1424.5812 -524.19772 0 646200 -524.20459 -524.20459 -24.257102 -61.637824 -27.494198 16.360716 -524.20459 0 646300 -524.20556 -524.20556 1.5438406 -3.8037657 8.2439902 0.19129743 -524.20556 0 646400 -524.20557 -524.20557 3.1567436 4.540373 1.2504318 3.6794259 -524.20557 0 646500 -524.20557 -524.20557 0.20879469 1.190951 -0.4812532 -0.083313693 -524.20557 0 646600 -524.20557 -524.20557 0.06783213 1.2651822 -0.46970878 -0.59197703 -524.20557 0 646700 -524.20557 -524.20557 -0.29263609 -0.30162192 -0.2473962 -0.32889015 -524.20557 0 646800 -524.20557 -524.20557 -0.099850077 0.095105045 -0.098232083 -0.29642319 -524.20557 0 646900 -524.20557 -524.20557 0.051523678 0.021282939 0.056841652 0.076446443 -524.20557 0 647000 -524.20557 -524.20557 0.0057141017 0.0020364904 0.032738674 -0.01763286 -524.20557 0 647100 -524.20557 -524.20557 0.0001385979 -0.00042038588 -0.00040977246 0.001245952 -524.20557 0 647200 -524.20557 -524.20557 -2.5378707e-05 -0.00023781818 0.0004376791 -0.00027599704 -524.20557 0 647202 -524.20557 -524.20557 0.00025465062 -6.4765277e-06 0.00030679568 0.0004636327 -524.20557 0 Loop time of 0.882689 on 1 procs for 1022 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.197723512 -524.205573293 -524.205573293 Force two-norm initial, final = 1.20723 4.45375e-07 Force max component initial, final = 1.13343 3.689e-07 Final line search alpha, max atom move = 1 3.689e-07 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75812 | 0.75812 | 0.75812 | 0.0 | 85.89 Neigh | 0.029426 | 0.029426 | 0.029426 | 0.0 | 3.33 Comm | 0.02478 | 0.02478 | 0.02478 | 0.0 | 2.81 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.09 Other | | 0.06945 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647202 -524.33505 -524.33505 -570.11641 117.03038 -112.47874 -1714.9009 -524.33505 0 647300 -524.34542 -524.34542 17.503345 55.656084 -25.971074 22.825024 -524.34542 0 647400 -524.34556 -524.34556 -2.8214393 23.524709 -13.172784 -18.816243 -524.34556 0 647500 -524.34557 -524.34557 -2.2332691 -1.3204059 -0.6603155 -4.7190858 -524.34557 0 647600 -524.34557 -524.34557 -0.31229597 -1.4868971 -2.1949227 2.7449319 -524.34557 0 647700 -524.34557 -524.34557 0.13513942 -0.74393035 1.0599037 0.08944494 -524.34557 0 647800 -524.34557 -524.34557 0.14990775 0.096305301 0.056012356 0.29740559 -524.34557 0 647900 -524.34557 -524.34557 0.0099198701 0.059000241 -0.013884906 -0.015355725 -524.34557 0 647971 -524.34557 -524.34557 -0.001155825 -0.0019758673 0.00083222388 -0.0023238316 -524.34557 0 Loop time of 0.693745 on 1 procs for 769 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.335050592 -524.345567949 -524.345567949 Force two-norm initial, final = 1.42466 3.00877e-06 Force max component initial, final = 1.36374 1.84819e-06 Final line search alpha, max atom move = 1 1.84819e-06 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57076 | 0.57076 | 0.57076 | 0.0 | 82.27 Neigh | 0.049067 | 0.049067 | 0.049067 | 0.0 | 7.07 Comm | 0.020715 | 0.020715 | 0.020715 | 0.0 | 2.99 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.01 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.08 Other | | 0.05256 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 127 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 : 647971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647971 -524.4828 -524.4828 -744.7945 -115.6885 -101.97857 -2016.7164 -524.4828 0 648000 -524.494 -524.494 1.1962494 -5.6868943 -71.346871 80.622514 -524.494 0 648100 -524.49554 -524.49554 25.808654 80.293513 -39.62727 36.759719 -524.49554 0 648200 -524.4956 -524.4956 -1.5923405 -1.4742692 -1.965555 -1.3371972 -524.4956 0 648300 -524.4956 -524.4956 -0.202849 1.2102259 -1.500533 -0.31823988 -524.4956 0 648400 -524.4956 -524.4956 -0.0092715548 0.023127343 0.016348566 -0.067290573 -524.4956 0 648468 -524.4956 -524.4956 7.4710584e-05 -0.00042119778 0.00098983749 -0.00034450796 -524.4956 0 Loop time of 0.463177 on 1 procs for 497 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.48279904 -524.495600429 -524.495600429 Force two-norm initial, final = 1.66367 9.50928e-07 Force max component initial, final = 1.60276 7.86137e-07 Final line search alpha, max atom move = 1 7.86137e-07 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36872 | 0.36872 | 0.36872 | 0.0 | 79.61 Neigh | 0.045532 | 0.045532 | 0.045532 | 0.0 | 9.83 Comm | 0.014439 | 0.014439 | 0.014439 | 0.0 | 3.12 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.01 Modify | 0.00037742 | 0.00037742 | 0.00037742 | 0.0 | 0.08 Other | | 0.03405 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 118 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 648468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648468 -524.64089 -524.64089 -815.03248 -354.33621 -116.3203 -1974.4409 -524.64089 0 648500 -524.65152 -524.65152 122.61219 104.12429 141.35754 122.35473 -524.65152 0 648600 -524.65288 -524.65288 25.034851 -37.304945 -5.1940464 117.60354 -524.65288 0 648700 -524.6529 -524.6529 -0.68820998 -3.1822554 1.6515224 -0.53389687 -524.6529 0 648800 -524.6529 -524.6529 -0.21726979 -1.4347158 1.0308246 -0.24791822 -524.6529 0 648900 -524.6529 -524.6529 0.19689851 0.20408334 0.3533931 0.033219079 -524.6529 0 649000 -524.6529 -524.6529 0.07221235 0.11221407 0.09261321 0.011809768 -524.6529 0 649100 -524.6529 -524.6529 0.029869576 0.023896109 0.07276155 -0.007048932 -524.6529 0 649200 -524.6529 -524.6529 0.0369149 0.16630341 -0.093648283 0.038089572 -524.6529 0 649292 -524.6529 -524.6529 0.00036015198 0.00025557003 0.00048961407 0.00033527183 -524.6529 0 Loop time of 0.73582 on 1 procs for 824 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.64088741 -524.652902687 -524.652902687 Force two-norm initial, final = 1.65503 5.88489e-07 Force max component initial, final = 1.56808 3.88591e-07 Final line search alpha, max atom move = 1 3.88591e-07 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61503 | 0.61503 | 0.61503 | 0.0 | 83.58 Neigh | 0.04088 | 0.04088 | 0.04088 | 0.0 | 5.56 Comm | 0.021794 | 0.021794 | 0.021794 | 0.0 | 2.96 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.08 Other | | 0.05743 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 Neighbor list builds = 104 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 649292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649292 -524.79752 -524.79752 -717.10824 -415.37389 -27.344254 -1708.6066 -524.79752 0 649300 -524.80324 -524.80324 51.797004 -378.28018 551.94738 -18.276184 -524.80324 0 649400 -524.80614 -524.80614 -58.21976 8.963416 -83.796024 -99.826671 -524.80614 0 649500 -524.80631 -524.80631 -3.0761416 9.0465334 -9.92914 -8.3458181 -524.80631 0 649600 -524.80633 -524.80633 -0.91498715 -2.3946155 0.57732401 -0.92767 -524.80633 0 649700 -524.80633 -524.80633 0.052057963 -0.98236876 -0.48168794 1.6202306 -524.80633 0 649772 -524.80633 -524.80633 -0.01411389 -0.012430614 -0.013938393 -0.015972662 -524.80633 0 Loop time of 0.472815 on 1 procs for 480 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.797522463 -524.806328181 -524.806328181 Force two-norm initial, final = 1.45205 2.03793e-05 Force max component initial, final = 1.35606 1.26776e-05 Final line search alpha, max atom move = 1 1.26776e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35735 | 0.35735 | 0.35735 | 0.0 | 75.58 Neigh | 0.065543 | 0.065543 | 0.065543 | 0.0 | 13.86 Comm | 0.015788 | 0.015788 | 0.015788 | 0.0 | 3.34 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.07 Other | | 0.03373 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 167 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 : 649772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649772 -524.9346 -524.9346 -526.85954 -390.63016 142.68356 -1332.632 -524.9346 0 649800 -524.93954 -524.93954 -41.971272 -85.096483 0.69396848 -41.511302 -524.93954 0 649900 -524.9399 -524.9399 -0.10220392 1.1685838 -2.4179656 0.94277 -524.9399 0 650000 -524.9399 -524.9399 -2.6956985 0.39614159 -6.8710238 -1.6122134 -524.9399 0 650100 -524.9399 -524.9399 0.66394434 0.55169442 1.1765812 0.26355737 -524.9399 0 650200 -524.9399 -524.9399 -0.026945278 0.10287587 0.073299305 -0.257011 -524.9399 0 650300 -524.9399 -524.9399 -8.8331008e-05 -0.00035174524 -0.00056960167 0.00065635388 -524.9399 0 650304 -524.9399 -524.9399 -6.3440906e-05 -0.00037687539 -3.194008e-05 0.00021849276 -524.9399 0 Loop time of 0.46169 on 1 procs for 532 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 = -524.934598134 -524.939903797 -524.939903797 Force two-norm initial, final = 1.15398 6.97531e-07 Force max component initial, final = 1.05713 2.98869e-07 Final line search alpha, max atom move = 1 2.98869e-07 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39626 | 0.39626 | 0.39626 | 0.0 | 85.83 Neigh | 0.015555 | 0.015555 | 0.015555 | 0.0 | 3.37 Comm | 0.013037 | 0.013037 | 0.013037 | 0.0 | 2.82 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.02 Modify | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.08 Other | | 0.03637 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19551 ave 19551 max 19551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19551 Ave neighs/atom = 168.543 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 : 650304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650304 -525.03788 -525.03788 -345.36777 -410.17665 302.65538 -928.58204 -525.03788 0 650400 -525.04044 -525.04044 -7.1442422 4.6248627 20.262463 -46.320052 -525.04044 0 650500 -525.04047 -525.04047 18.771219 34.7884 8.514241 13.011017 -525.04047 0 650600 -525.04047 -525.04047 0.075858101 0.078413347 0.087044098 0.062116858 -525.04047 0 650700 -525.04047 -525.04047 0.016191596 0.0090958906 0.023122128 0.016356769 -525.04047 0 650742 -525.04047 -525.04047 -0.0028766708 -0.0023096842 -0.003235146 -0.0030851821 -525.04047 0 Loop time of 0.408852 on 1 procs for 438 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.037876804 -525.040473679 -525.040473679 Force two-norm initial, final = 0.871518 4.00566e-06 Force max component initial, final = 0.736359 2.56445e-06 Final line search alpha, max atom move = 1 2.56445e-06 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32512 | 0.32512 | 0.32512 | 0.0 | 79.52 Neigh | 0.040574 | 0.040574 | 0.040574 | 0.0 | 9.92 Comm | 0.012738 | 0.012738 | 0.012738 | 0.0 | 3.12 Output | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.01 Modify | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.08 Other | | 0.03004 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19583 ave 19583 max 19583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19583 Ave neighs/atom = 168.819 Neighbor list builds = 104 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 : 650742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650742 -525.1 -525.1 -193.26268 -470.51831 424.29819 -533.56792 -525.1 0 650800 -525.10088 -525.10088 -12.824183 -0.11579385 -26.080594 -12.276161 -525.10088 0 650900 -525.10091 -525.10091 0.40050698 0.2136244 0.62951102 0.35838551 -525.10091 0 651000 -525.10091 -525.10091 0.025419873 0.060942323 0.019074927 -0.0037576315 -525.10091 0 651068 -525.10091 -525.10091 -0.00088304253 -0.0091452221 0.0011110022 0.0053850923 -525.10091 0 Loop time of 0.287622 on 1 procs for 326 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.099996246 -525.100908827 -525.100908827 Force two-norm initial, final = 0.670548 1.03412e-05 Force max component initial, final = 0.423029 7.25109e-06 Final line search alpha, max atom move = 1 7.25109e-06 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24331 | 0.24331 | 0.24331 | 0.0 | 84.60 Neigh | 0.013227 | 0.013227 | 0.013227 | 0.0 | 4.60 Comm | 0.0082858 | 0.0082858 | 0.0082858 | 0.0 | 2.88 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.01 Modify | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.08 Other | | 0.02253 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 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 : 651068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651068 -525.12018 -525.12018 -64.503388 -528.52009 504.06419 -169.05426 -525.12018 0 651100 -525.12036 -525.12036 0.86422147 6.1262102 -10.966655 7.4331096 -525.12036 0 651200 -525.12036 -525.12036 -0.90892928 -4.5318186 4.026202 -2.2211713 -525.12036 0 651300 -525.12037 -525.12037 1.5540536 2.5676251 1.1925641 0.90197163 -525.12037 0 651400 -525.12037 -525.12037 -0.039807837 0.33580922 -0.693216 0.23798327 -525.12037 0 651500 -525.12037 -525.12037 0.0062102194 0.018538998 -0.097155652 0.097247312 -525.12037 0 651552 -525.12037 -525.12037 0.00038057968 0.00026012338 0.00058221917 0.00029939648 -525.12037 0 Loop time of 0.413629 on 1 procs for 484 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 = -525.12018111 -525.120365609 -525.120365609 Force two-norm initial, final = 0.595849 9.66256e-07 Force max component initial, final = 0.418981 4.61417e-07 Final line search alpha, max atom move = 1 4.61417e-07 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35618 | 0.35618 | 0.35618 | 0.0 | 86.11 Neigh | 0.012453 | 0.012453 | 0.012453 | 0.0 | 3.01 Comm | 0.011692 | 0.011692 | 0.011692 | 0.0 | 2.83 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.08 Other | | 0.03291 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 651552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651552 -525.10324 -525.10324 50.34981 -540.82828 544.59136 147.28634 -525.10324 0 651600 -525.10341 -525.10341 -1.325569 -8.2952899 -3.1170701 7.435653 -525.10341 0 651700 -525.10341 -525.10341 -0.32205116 -0.82123784 -0.82072036 0.67580472 -525.10341 0 651800 -525.10341 -525.10341 0.0068933828 -0.094055638 0.080149203 0.034586583 -525.10341 0 651900 -525.10341 -525.10341 0.00046411491 0.0079452191 0.0038076434 -0.010360518 -525.10341 0 651988 -525.10341 -525.10341 2.5822051e-09 4.9400314e-07 -1.5175031e-06 1.0312466e-06 -525.10341 0 Loop time of 0.368747 on 1 procs for 436 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.103236746 -525.10341061 -525.10341061 Force two-norm initial, final = 0.620681 5.72106e-09 Force max component initial, final = 0.431706 1.34509e-09 Final line search alpha, max atom move = 1 1.34509e-09 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3208 | 0.3208 | 0.3208 | 0.0 | 87.00 Neigh | 0.0077937 | 0.0077937 | 0.0077937 | 0.0 | 2.11 Comm | 0.010257 | 0.010257 | 0.010257 | 0.0 | 2.78 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.08 Other | | 0.02956 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 651988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651988 -525.05809 -525.05809 162.17696 -470.13076 551.59434 405.0673 -525.05809 0 652000 -525.05857 -525.05857 -14.780747 -26.056551 -17.295576 -0.99011508 -525.05857 0 652100 -525.05865 -525.05865 0.98924615 -6.5474675 -6.6854602 16.200666 -525.05865 0 652200 -525.05865 -525.05865 0.6196753 0.65034223 0.77749702 0.43118664 -525.05865 0 652300 -525.05865 -525.05865 0.042399177 0.22687838 -0.024677201 -0.075003651 -525.05865 0 652400 -525.05865 -525.05865 0.044815141 -0.023977068 -0.11423208 0.27265457 -525.05865 0 652500 -525.05865 -525.05865 8.7878918e-05 0.00077391245 0.00096138121 -0.0014716569 -525.05865 0 652550 -525.05865 -525.05865 -1.7131082e-05 5.9394757e-05 2.7114098e-05 -0.0001379021 -525.05865 0 Loop time of 0.489759 on 1 procs for 562 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 = -525.058089901 -525.058654899 -525.058654899 Force two-norm initial, final = 0.666202 1.22443e-07 Force max component initial, final = 0.437269 1.09317e-07 Final line search alpha, max atom move = 1 1.09317e-07 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41415 | 0.41415 | 0.41415 | 0.0 | 84.56 Neigh | 0.022608 | 0.022608 | 0.022608 | 0.0 | 4.62 Comm | 0.014151 | 0.014151 | 0.014151 | 0.0 | 2.89 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.08 Other | | 0.03836 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 58 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 : 652550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652550 -524.99629 -524.99629 283.93659 -285.10591 533.01546 603.90024 -524.99629 0 652600 -524.99735 -524.99735 -6.0213228 -20.913761 -3.8879457 6.7377387 -524.99735 0 652700 -524.99738 -524.99738 0.87076447 -0.48685243 0.95451928 2.1446266 -524.99738 0 652800 -524.99738 -524.99738 -1.8523416 -3.689951 -1.2125867 -0.65448713 -524.99738 0 652900 -524.99739 -524.99739 0.0017850976 -0.43122958 0.39439821 0.04218666 -524.99739 0 652948 -524.99739 -524.99739 -0.0034893016 -0.062307538 -0.01137198 0.063211613 -524.99739 0 Loop time of 0.360448 on 1 procs for 398 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.996293806 -524.997385151 -524.997385151 Force two-norm initial, final = 0.694015 7.31723e-05 Force max component initial, final = 0.478778 5.01143e-05 Final line search alpha, max atom move = 1 5.01143e-05 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29304 | 0.29304 | 0.29304 | 0.0 | 81.30 Neigh | 0.028291 | 0.028291 | 0.028291 | 0.0 | 7.85 Comm | 0.011082 | 0.011082 | 0.011082 | 0.0 | 3.07 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Modify | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.08 Other | | 0.0277 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 652948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652948 -524.93082 -524.93082 422.66219 23.194437 496.1082 748.68394 -524.93082 0 653000 -524.93236 -524.93236 4.2753275 2.2007132 2.7969505 7.8283188 -524.93236 0 653100 -524.93241 -524.93241 -1.6931295 -1.1293523 -3.0709733 -0.879063 -524.93241 0 653200 -524.93241 -524.93241 0.033348477 0.14777724 0.28662454 -0.33435635 -524.93241 0 653300 -524.93241 -524.93241 -0.070046 -0.018671151 -0.033845964 -0.15762088 -524.93241 0 653400 -524.93241 -524.93241 0.0028127802 0.002119273 0.0034042933 0.0029147743 -524.93241 0 653408 -524.93241 -524.93241 0.00029584969 0.00044206655 0.00042441706 2.1065456e-05 -524.93241 0 Loop time of 0.403 on 1 procs for 460 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.93081555 -524.932414257 -524.932414257 Force two-norm initial, final = 0.73529 1.56949e-06 Force max component initial, final = 0.593661 3.50634e-07 Final line search alpha, max atom move = 1 3.50634e-07 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33993 | 0.33993 | 0.33993 | 0.0 | 84.35 Neigh | 0.018976 | 0.018976 | 0.018976 | 0.0 | 4.71 Comm | 0.011834 | 0.011834 | 0.011834 | 0.0 | 2.94 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.08 Other | | 0.03188 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653408 -524.87432 -524.87432 535.00483 345.17259 437.20869 822.6332 -524.87432 0 653500 -524.87621 -524.87621 -1.8444179 -0.98608613 -4.6314809 0.084313438 -524.87621 0 653600 -524.87621 -524.87621 -0.36947153 -0.3269281 -0.28286826 -0.49861823 -524.87621 0 653700 -524.87621 -524.87621 -0.026754498 -0.12966664 0.062714127 -0.013310984 -524.87621 0 653800 -524.87621 -524.87621 0.0062155788 -0.6104145 0.3143008 0.31476043 -524.87621 0 653890 -524.87621 -524.87621 0.00047200448 0.00060476396 0.00064575283 0.00016549664 -524.87621 0 Loop time of 0.426366 on 1 procs for 482 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 = -524.874323475 -524.876211941 -524.876211941 Force two-norm initial, final = 0.810853 1.24072e-06 Force max component initial, final = 0.652465 5.12341e-07 Final line search alpha, max atom move = 1 5.12341e-07 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3545 | 0.3545 | 0.3545 | 0.0 | 83.14 Neigh | 0.025408 | 0.025408 | 0.025408 | 0.0 | 5.96 Comm | 0.012752 | 0.012752 | 0.012752 | 0.0 | 2.99 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.08 Other | | 0.03334 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653890 -524.83366 -524.83366 445.24298 265.70326 327.10955 742.91612 -524.83366 0 653900 -524.83468 -524.83468 -1.8239972 -15.606771 -8.7913917 18.926172 -524.83468 0 654000 -524.83506 -524.83506 -7.3364957 -20.792832 1.2097698 -2.4264248 -524.83506 0 654100 -524.83506 -524.83506 -0.31052264 -0.37543978 -0.65210948 0.09598135 -524.83506 0 654200 -524.83507 -524.83507 0.045815264 0.020842416 -0.063374009 0.17997739 -524.83507 0 654300 -524.83507 -524.83507 0.074941097 0.043501514 0.10336324 0.077958536 -524.83507 0 654400 -524.83507 -524.83507 0.014947147 0.021068412 0.0037052682 0.020067759 -524.83507 0 654479 -524.83507 -524.83507 -3.7651148e-05 -0.00017072364 -2.3048704e-05 8.08189e-05 -524.83507 0 Loop time of 0.513185 on 1 procs for 589 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.833664314 -524.835065268 -524.835065268 Force two-norm initial, final = 0.695388 1.7265e-07 Force max component initial, final = 0.589433 1.35481e-07 Final line search alpha, max atom move = 1 1.35481e-07 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43205 | 0.43205 | 0.43205 | 0.0 | 84.19 Neigh | 0.025685 | 0.025685 | 0.025685 | 0.0 | 5.00 Comm | 0.014992 | 0.014992 | 0.014992 | 0.0 | 2.92 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.08 Other | | 0.03999 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 654479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654479 -524.80377 -524.80377 212.51177 -124.0771 193.11862 568.49378 -524.80377 0 654500 -524.8043 -524.8043 -8.8095455 8.0947823 -22.805962 -11.717457 -524.8043 0 654600 -524.80444 -524.80444 0.42542361 -4.0092016 3.9309642 1.3545083 -524.80444 0 654700 -524.80445 -524.80445 0.017369862 -0.32817385 0.069621198 0.31066224 -524.80445 0 654800 -524.80445 -524.80445 0.037865311 -0.12884298 -0.065864343 0.30830326 -524.80445 0 654900 -524.80445 -524.80445 0.027486715 0.08280826 0.022276979 -0.022625093 -524.80445 0 654904 -524.80445 -524.80445 0.060009819 0.050917074 0.075603952 0.053508432 -524.80445 0 Loop time of 0.37068 on 1 procs for 425 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 = -524.803774384 -524.804445277 -524.804445277 Force two-norm initial, final = 0.495553 8.40517e-05 Force max component initial, final = 0.451171 6.00094e-05 Final line search alpha, max atom move = 1 6.00094e-05 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31258 | 0.31258 | 0.31258 | 0.0 | 84.33 Neigh | 0.017939 | 0.017939 | 0.017939 | 0.0 | 4.84 Comm | 0.010789 | 0.010789 | 0.010789 | 0.0 | 2.91 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.08 Other | | 0.029 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 654904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654904 -524.78135 -524.78135 175.66379 -79.959915 103.393 503.55828 -524.78135 0 655000 -524.78178 -524.78178 -31.873733 -17.638888 -56.704336 -21.277977 -524.78178 0 655100 -524.78179 -524.78179 -1.1254312 -0.52158767 -2.5570569 -0.29764908 -524.78179 0 655200 -524.78179 -524.78179 -0.025846935 -0.053408513 -0.031174826 0.0070425325 -524.78179 0 655247 -524.78179 -524.78179 0.0029833375 0.0043005604 0.0016699731 0.0029794791 -524.78179 0 Loop time of 0.302027 on 1 procs for 343 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 = -524.781353697 -524.781788469 -524.781788469 Force two-norm initial, final = 0.417513 4.37637e-06 Force max component initial, final = 0.399695 3.41411e-06 Final line search alpha, max atom move = 1 3.41411e-06 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24919 | 0.24919 | 0.24919 | 0.0 | 82.51 Neigh | 0.020089 | 0.020089 | 0.020089 | 0.0 | 6.65 Comm | 0.0091746 | 0.0091746 | 0.0091746 | 0.0 | 3.04 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.02 Modify | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.08 Other | | 0.02328 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 655247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655247 -524.76797 -524.76797 181.35247 51.596356 24.0043 468.45675 -524.76797 0 655300 -524.76826 -524.76826 0.039941012 0.67127991 -0.59515896 0.043702084 -524.76826 0 655400 -524.76829 -524.76829 -2.1716749 1.1170109 -6.8655985 -0.76643702 -524.76829 0 655500 -524.76829 -524.76829 -0.15885794 -0.27843074 -0.15856295 -0.039580132 -524.76829 0 655554 -524.76829 -524.76829 -0.037318044 -0.00082284759 -0.12269493 0.011563646 -524.76829 0 Loop time of 0.267484 on 1 procs for 307 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.767968476 -524.768290887 -524.768290887 Force two-norm initial, final = 0.376968 0.00010837 Force max component initial, final = 0.371881 9.74187e-05 Final line search alpha, max atom move = 1 9.74187e-05 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22285 | 0.22285 | 0.22285 | 0.0 | 83.31 Neigh | 0.01551 | 0.01551 | 0.01551 | 0.0 | 5.80 Comm | 0.0079451 | 0.0079451 | 0.0079451 | 0.0 | 2.97 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.01 Modify | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.08 Other | | 0.02093 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 655554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655554 -524.76392 -524.76392 192.52887 178.67568 -50.132019 449.04295 -524.76392 0 655600 -524.76417 -524.76417 -5.2210362 10.836069 -44.763994 18.264816 -524.76417 0 655700 -524.7642 -524.7642 1.2801602 3.7428639 4.6404282 -4.5428114 -524.7642 0 655800 -524.7642 -524.7642 0.93286192 0.29666376 0.089311256 2.4126108 -524.7642 0 655900 -524.7642 -524.7642 -0.22453993 -0.18992551 -0.098092545 -0.38560173 -524.7642 0 655955 -524.7642 -524.7642 0.0044432683 0.021389821 -0.062342056 0.05428204 -524.7642 0 Loop time of 0.348672 on 1 procs for 401 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.76391553 -524.764202865 -524.764202865 Force two-norm initial, final = 0.38808 6.81395e-05 Force max component initial, final = 0.356517 4.95079e-05 Final line search alpha, max atom move = 1 4.95079e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2917 | 0.2917 | 0.2917 | 0.0 | 83.66 Neigh | 0.018792 | 0.018792 | 0.018792 | 0.0 | 5.39 Comm | 0.010306 | 0.010306 | 0.010306 | 0.0 | 2.96 Output | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.01 Modify | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.09 Other | | 0.02752 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 655955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655955 -524.76952 -524.76952 107.20757 77.960973 -136.72554 380.38728 -524.76952 0 656000 -524.76975 -524.76975 -1.5161468 -1.3519482 -0.030693615 -3.1657985 -524.76975 0 656100 -524.76977 -524.76977 -2.8912498 -3.6687448 -2.0193625 -2.9856422 -524.76977 0 656200 -524.76977 -524.76977 -0.1793985 -0.14420028 -0.23060542 -0.16338981 -524.76977 0 656226 -524.76977 -524.76977 0.025316377 0.032655614 0.024159618 0.019133898 -524.76977 0 Loop time of 0.232812 on 1 procs for 271 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.769516271 -524.769769329 -524.769769329 Force two-norm initial, final = 0.333398 4.84042e-05 Force max component initial, final = 0.302051 2.59322e-05 Final line search alpha, max atom move = 1 2.59322e-05 Iterations, force evaluations = 271 542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19676 | 0.19676 | 0.19676 | 0.0 | 84.52 Neigh | 0.01021 | 0.01021 | 0.01021 | 0.0 | 4.39 Comm | 0.0068636 | 0.0068636 | 0.0068636 | 0.0 | 2.95 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.02 Modify | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.09 Other | | 0.01874 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 656226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656226 -524.78938 -524.78938 -109.15118 -290.82145 -248.18615 211.55406 -524.78938 0 656300 -524.78975 -524.78975 -2.4997647 -1.9310242 -4.6905542 -0.87771556 -524.78975 0 656400 -524.78975 -524.78975 -0.087039376 -0.55382146 1.2099301 -0.91722673 -524.78975 0 656482 -524.78975 -524.78975 0.0035989405 -0.014197331 -0.003081884 0.028076036 -524.78975 0 Loop time of 0.235535 on 1 procs for 256 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.789376524 -524.789753612 -524.789753612 Force two-norm initial, final = 0.364443 2.52971e-05 Force max component initial, final = 0.23095 2.22922e-05 Final line search alpha, max atom move = 1 2.22922e-05 Iterations, force evaluations = 256 512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18633 | 0.18633 | 0.18633 | 0.0 | 79.11 Neigh | 0.023539 | 0.023539 | 0.023539 | 0.0 | 9.99 Comm | 0.0075696 | 0.0075696 | 0.0075696 | 0.0 | 3.21 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.01 Modify | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.08 Other | | 0.01789 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 656482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656482 -524.82522 -524.82522 -151.79216 -234.33913 -322.04309 101.00575 -524.82522 0 656500 -524.82571 -524.82571 -2.8388979 -6.2968711 2.7606511 -4.9804736 -524.82571 0 656600 -524.82571 -524.82571 0.35161408 -0.11416526 0.91867634 0.25033116 -524.82571 0 656700 -524.82571 -524.82571 0.127431 -0.02779144 0.26861091 0.14147351 -524.82571 0 656793 -524.82571 -524.82571 -0.021254313 -0.037693736 -0.018023786 -0.0080454177 -524.82571 0 Loop time of 0.256915 on 1 procs for 311 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 = -524.825220325 -524.825709692 -524.825709692 Force two-norm initial, final = 0.350515 4.58405e-05 Force max component initial, final = 0.255727 2.9931e-05 Final line search alpha, max atom move = 1 2.9931e-05 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22576 | 0.22576 | 0.22576 | 0.0 | 87.87 Neigh | 0.002387 | 0.002387 | 0.002387 | 0.0 | 0.93 Comm | 0.0071003 | 0.0071003 | 0.0071003 | 0.0 | 2.76 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.01 Modify | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.09 Other | | 0.0214 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 656793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656793 -524.86923 -524.86923 -103.38223 51.551275 -365.86931 4.171348 -524.86923 0 656800 -524.86962 -524.86962 -9.9605284 -12.264637 2.1443363 -19.761285 -524.86962 0 656900 -524.86965 -524.86965 0.4141318 1.591721 -0.54476316 0.1954376 -524.86965 0 657000 -524.86965 -524.86965 0.11695409 -0.15400011 -0.13667223 0.64153459 -524.86965 0 657071 -524.86965 -524.86965 -0.026821995 -0.0026993103 -0.014521139 -0.063245534 -524.86965 0 Loop time of 0.232325 on 1 procs for 278 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.869227407 -524.869652761 -524.869652761 Force two-norm initial, final = 0.31577 6.58785e-05 Force max component initial, final = 0.290498 5.02124e-05 Final line search alpha, max atom move = 1 5.02124e-05 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20274 | 0.20274 | 0.20274 | 0.0 | 87.27 Neigh | 0.003931 | 0.003931 | 0.003931 | 0.0 | 1.69 Comm | 0.0064774 | 0.0064774 | 0.0064774 | 0.0 | 2.79 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.02 Modify | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.09 Other | | 0.01894 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 657071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657071 -524.90938 -524.90938 -81.904619 267.03021 -399.50172 -113.24234 -524.90938 0 657100 -524.90971 -524.90971 -17.016976 -42.009065 -9.5502018 0.50833876 -524.90971 0 657200 -524.90971 -524.90971 0.16261704 4.8351514 -6.3199366 1.9726363 -524.90971 0 657300 -524.90971 -524.90971 0.41281102 0.53751369 -0.36152028 1.0624396 -524.90971 0 657400 -524.90971 -524.90971 0.38608252 0.96929372 0.13303432 0.055919504 -524.90971 0 657500 -524.90971 -524.90971 0.017650004 0.01588074 0.014801584 0.022267688 -524.90971 0 657586 -524.90971 -524.90971 0.0020410801 0.00038701567 0.0020597846 0.0036764399 -524.90971 0 Loop time of 0.429491 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 = -524.909380871 -524.909713785 -524.909713785 Force two-norm initial, final = 0.4029 3.37115e-06 Force max component initial, final = 0.317179 2.91879e-06 Final line search alpha, max atom move = 1 2.91879e-06 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37344 | 0.37344 | 0.37344 | 0.0 | 86.95 Neigh | 0.0085766 | 0.0085766 | 0.0085766 | 0.0 | 2.00 Comm | 0.012198 | 0.012198 | 0.012198 | 0.0 | 2.84 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.09 Other | | 0.03484 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 657586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657586 -524.93394 -524.93394 -58.021003 376.34174 -414.34755 -136.05721 -524.93394 0 657600 -524.93411 -524.93411 -12.112234 -65.011278 29.205078 -0.53050018 -524.93411 0 657700 -524.93412 -524.93412 0.77174629 0.65797248 0.46696495 1.1903015 -524.93412 0 657800 -524.93412 -524.93412 0.49207944 0.47284317 0.33657133 0.66682383 -524.93412 0 657900 -524.93412 -524.93412 -0.026017632 0.0211914 -0.034726144 -0.064518152 -524.93412 0 657904 -524.93412 -524.93412 -0.0035030056 0.043650528 -0.033255209 -0.020904336 -524.93412 0 Loop time of 0.267292 on 1 procs for 318 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.933937423 -524.93411844 -524.93411844 Force two-norm initial, final = 0.460641 5.1708e-05 Force max component initial, final = 0.328946 3.46457e-05 Final line search alpha, max atom move = 1 3.46457e-05 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2308 | 0.2308 | 0.2308 | 0.0 | 86.35 Neigh | 0.0070381 | 0.0070381 | 0.0070381 | 0.0 | 2.63 Comm | 0.0076113 | 0.0076113 | 0.0076113 | 0.0 | 2.85 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.02 Modify | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.09 Other | | 0.02156 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 657904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657904 -524.93321 -524.93321 6.422882 415.46868 -399.63294 3.4329095 -524.93321 0 658000 -524.93328 -524.93328 0.01707458 -0.053014882 0.0017285944 0.10251003 -524.93328 0 658100 -524.93328 -524.93328 0.0036320558 0.012976333 0.0067767293 -0.0088568947 -524.93328 0 658102 -524.93328 -524.93328 0.0010930536 -6.044562e-05 0.0013466582 0.0019929483 -524.93328 0 Loop time of 0.161566 on 1 procs for 198 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 = -524.933211901 -524.933275252 -524.933275252 Force two-norm initial, final = 0.457654 3.54669e-06 Force max component initial, final = 0.329824 1.58213e-06 Final line search alpha, max atom move = 1 1.58213e-06 Iterations, force evaluations = 198 396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14347 | 0.14347 | 0.14347 | 0.0 | 88.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.004416 | 0.004416 | 0.004416 | 0.0 | 2.73 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.02 Modify | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.08 Other | | 0.01352 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 658102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658102 -524.90136 -524.90136 61.754032 387.00675 -359.39774 157.65309 -524.90136 0 658200 -524.90161 -524.90161 -0.2288735 0.079034901 -0.44430066 -0.32135474 -524.90161 0 658300 -524.90161 -524.90161 0.1073704 0.096790905 0.12687923 0.098441055 -524.90161 0 658358 -524.90161 -524.90161 0.00018638813 0.00013566747 0.00015148431 0.00027201262 -524.90161 0 Loop time of 0.217588 on 1 procs for 256 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 = -524.901358659 -524.901608239 -524.901608239 Force two-norm initial, final = 0.443322 9.30282e-07 Force max component initial, final = 0.30723 2.15938e-07 Final line search alpha, max atom move = 1 2.15938e-07 Iterations, force evaluations = 256 512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18502 | 0.18502 | 0.18502 | 0.0 | 85.03 Neigh | 0.0083764 | 0.0083764 | 0.0083764 | 0.0 | 3.85 Comm | 0.0063894 | 0.0063894 | 0.0063894 | 0.0 | 2.94 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.02 Modify | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.08 Other | | 0.01761 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 658358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658358 -524.83749 -524.83749 88.091808 317.17064 -295.86374 242.96852 -524.83749 0 658400 -524.83826 -524.83826 8.5081071 25.48868 -4.1019049 4.1375462 -524.83826 0 658500 -524.83829 -524.83829 -0.48017317 0.180881 0.015750795 -1.6371513 -524.83829 0 658600 -524.83829 -524.83829 -0.026844033 -0.15639689 -0.17777887 0.25364366 -524.83829 0 658700 -524.83829 -524.83829 -0.02485864 -0.037231647 -0.020968999 -0.016375274 -524.83829 0 658777 -524.83829 -524.83829 1.1387454e-05 2.6085194e-05 3.1994931e-05 -2.3917763e-05 -524.83829 0 Loop time of 0.347077 on 1 procs for 419 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 = -524.83749423 -524.838286813 -524.838286813 Force two-norm initial, final = 0.419744 5.91203e-08 Force max component initial, final = 0.251802 2.54066e-08 Final line search alpha, max atom move = 1 2.54066e-08 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30161 | 0.30161 | 0.30161 | 0.0 | 86.90 Neigh | 0.0068548 | 0.0068548 | 0.0068548 | 0.0 | 1.97 Comm | 0.0098338 | 0.0098338 | 0.0098338 | 0.0 | 2.83 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.01 Modify | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.09 Other | | 0.02842 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 658777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658777 -524.74495 -524.74495 145.6601 270.51851 -197.7669 364.22869 -524.74495 0 658800 -524.74666 -524.74666 -51.917428 -42.394448 -51.854885 -61.50295 -524.74666 0 658900 -524.74678 -524.74678 21.790224 25.485692 2.2598345 37.625145 -524.74678 0 659000 -524.74679 -524.74679 -0.13591415 -1.7192911 -1.5023062 2.8138548 -524.74679 0 659100 -524.74679 -524.74679 -1.7626034 -1.2978043 -2.423104 -1.566902 -524.74679 0 659160 -524.74679 -524.74679 -0.011814671 0.020044392 -0.068522201 0.013033796 -524.74679 0 Loop time of 0.374226 on 1 procs for 383 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 = -524.744950799 -524.746788234 -524.746788234 Force two-norm initial, final = 0.44962 9.552e-05 Force max component initial, final = 0.289187 5.44184e-05 Final line search alpha, max atom move = 1 5.44184e-05 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27842 | 0.27842 | 0.27842 | 0.0 | 74.40 Neigh | 0.05543 | 0.05543 | 0.05543 | 0.0 | 14.81 Comm | 0.012975 | 0.012975 | 0.012975 | 0.0 | 3.47 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.01 Modify | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.08 Other | | 0.02707 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 144 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 : 659160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659160 -524.63091 -524.63091 258.71197 273.05723 -67.206216 570.2849 -524.63091 0 659200 -524.6343 -524.6343 71.514511 67.795132 45.643913 101.10449 -524.6343 0 659300 -524.63444 -524.63444 -0.53798324 5.1101197 -6.1203059 -0.60376352 -524.63444 0 659400 -524.63444 -524.63444 -1.0873895 0.55914741 -0.027701745 -3.7936141 -524.63444 0 659500 -524.63444 -524.63444 0.0320255 0.094378393 -0.037048241 0.038746347 -524.63444 0 659600 -524.63444 -524.63444 0.008984772 0.0096820238 0.0086238339 0.0086484584 -524.63444 0 659684 -524.63444 -524.63444 3.0943467e-05 6.1677614e-05 -3.9687721e-05 7.0840509e-05 -524.63444 0 Loop time of 0.462568 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 = -524.630907257 -524.634442832 -524.634442832 Force two-norm initial, final = 0.584009 5.48659e-07 Force max component initial, final = 0.452865 1.31989e-07 Final line search alpha, max atom move = 1 1.31989e-07 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37835 | 0.37835 | 0.37835 | 0.0 | 81.79 Neigh | 0.033165 | 0.033165 | 0.033165 | 0.0 | 7.17 Comm | 0.01425 | 0.01425 | 0.01425 | 0.0 | 3.08 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00039148 | 0.00039148 | 0.00039148 | 0.0 | 0.08 Other | | 0.03635 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 86 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 659684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659684 -524.50549 -524.50549 355.82507 249.63152 39.548607 778.29508 -524.50549 0 659700 -524.51007 -524.51007 -125.96844 59.953197 -427.27954 -10.578992 -524.51007 0 659800 -524.51081 -524.51081 -9.6799032 -29.846977 3.5902793 -2.7830117 -524.51081 0 659900 -524.51087 -524.51087 -0.90436346 1.231034 0.63939048 -4.5835148 -524.51087 0 660000 -524.51087 -524.51087 -0.70710481 -0.84683626 -0.57542576 -0.69905241 -524.51087 0 660100 -524.51087 -524.51087 0.014612085 0.095087779 0.14101369 -0.19226521 -524.51087 0 660200 -524.51087 -524.51087 0.0032770593 0.0027488705 0.011311527 -0.0042292192 -524.51087 0 660215 -524.51087 -524.51087 -0.0081542918 -0.0078068637 -0.0083044953 -0.0083515163 -524.51087 0 Loop time of 0.477472 on 1 procs for 531 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 = -524.505486932 -524.510868073 -524.510868073 Force two-norm initial, final = 0.738315 1.33778e-05 Force max component initial, final = 0.618229 6.63413e-06 Final line search alpha, max atom move = 1 6.63413e-06 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38326 | 0.38326 | 0.38326 | 0.0 | 80.27 Neigh | 0.042462 | 0.042462 | 0.042462 | 0.0 | 8.89 Comm | 0.015075 | 0.015075 | 0.015075 | 0.0 | 3.16 Output | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.01 Modify | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.08 Other | | 0.03622 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 111 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 : 660215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660215 -524.37663 -524.37663 339.10916 66.84774 59.106843 891.3729 -524.37663 0 660300 -524.38257 -524.38257 26.033121 55.928099 45.901993 -23.730728 -524.38257 0 660400 -524.38267 -524.38267 -10.249012 -2.4230285 -10.788037 -17.535972 -524.38267 0 660500 -524.38269 -524.38269 -6.4673595 -4.1435167 -4.8542179 -10.404344 -524.38269 0 660600 -524.3827 -524.3827 -1.0268801 -1.1032372 -1.0556257 -0.9217774 -524.3827 0 660700 -524.38271 -524.38271 0.010149231 0.060826303 -0.16130122 0.13092261 -524.38271 0 660800 -524.38271 -524.38271 0.22291285 0.14737243 0.14266061 0.37870551 -524.38271 0 660846 -524.38271 -524.38271 0.008306225 0.0094233156 -0.0050089243 0.020504284 -524.38271 0 Loop time of 0.598493 on 1 procs for 631 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 = -524.376625944 -524.382705788 -524.382705788 Force two-norm initial, final = 0.801185 2.43349e-05 Force max component initial, final = 0.708336 1.62937e-05 Final line search alpha, max atom move = 1 1.62937e-05 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45861 | 0.45861 | 0.45861 | 0.0 | 76.63 Neigh | 0.075768 | 0.075768 | 0.075768 | 0.0 | 12.66 Comm | 0.019985 | 0.019985 | 0.019985 | 0.0 | 3.34 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.01 Modify | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.08 Other | | 0.04357 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 196 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 : 660846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660846 -524.24631 -524.24631 211.26959 -227.76331 -1.6436754 863.21577 -524.24631 0 660900 -524.25206 -524.25206 -25.832952 -26.587544 -19.749807 -31.161506 -524.25206 0 661000 -524.25231 -524.25231 0.78881328 5.9348097 -0.88122418 -2.6871457 -524.25231 0 661100 -524.25231 -524.25231 -0.29110647 -0.59952945 1.0043249 -1.2781149 -524.25231 0 661200 -524.25231 -524.25231 0.00095461774 0.0029904581 -0.00061911126 0.00049250637 -524.25231 0 661300 -524.25231 -524.25231 -0.00093253217 -0.007239711 -8.9208927e-05 0.0045313234 -524.25231 0 661346 -524.25231 -524.25231 -1.2950274e-05 -3.3041884e-05 -1.0204289e-05 4.3953516e-06 -524.25231 0 Loop time of 0.434666 on 1 procs for 500 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 = -524.246309115 -524.252312467 -524.252312467 Force two-norm initial, final = 0.794854 1.15332e-07 Force max component initial, final = 0.686255 3.16108e-08 Final line search alpha, max atom move = 1 3.16108e-08 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3629 | 0.3629 | 0.3629 | 0.0 | 83.49 Neigh | 0.024382 | 0.024382 | 0.024382 | 0.0 | 5.61 Comm | 0.012926 | 0.012926 | 0.012926 | 0.0 | 2.97 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.08 Other | | 0.03404 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 661346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661346 -524.11697 -524.11697 236.58546 -274.97011 77.733465 906.99303 -524.11697 0 661400 -524.12274 -524.12274 -2.6147041 40.834169 -6.6002405 -42.078041 -524.12274 0 661500 -524.12298 -524.12298 4.5858422 11.215137 -3.576721 6.1191108 -524.12298 0 661600 -524.12298 -524.12298 -0.47991101 -0.86614192 -0.24652719 -0.32706392 -524.12298 0 661700 -524.12298 -524.12298 -0.53597586 -0.50446659 -0.59689947 -0.50656153 -524.12298 0 661800 -524.12298 -524.12298 0.015905902 0.022919065 0.0096693787 0.015129263 -524.12298 0 661850 -524.12298 -524.12298 8.8408865e-06 0.00011682609 4.9340134e-05 -0.00013964356 -524.12298 0 Loop time of 0.449802 on 1 procs for 504 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.116965548 -524.122977889 -524.122977889 Force two-norm initial, final = 0.833939 3.58349e-07 Force max component initial, final = 0.721338 1.11053e-07 Final line search alpha, max atom move = 1 1.11053e-07 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37084 | 0.37084 | 0.37084 | 0.0 | 82.45 Neigh | 0.030379 | 0.030379 | 0.030379 | 0.0 | 6.75 Comm | 0.013489 | 0.013489 | 0.013489 | 0.0 | 3.00 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.09 Other | | 0.03464 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 661850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661850 -524.13739 -524.13739 29.168077 12.466318 150.80305 -75.765136 -524.13739 0 661900 -524.13741 -524.13741 -5.0070496 -0.45604645 -10.227082 -4.3380204 -524.13741 0 662000 -524.13741 -524.13741 -0.36699007 -0.38319559 -0.0090344808 -0.70874014 -524.13741 0 662050 -524.13741 -524.13741 0.0031510152 0.0032778842 0.0028450843 0.0033300771 -524.13741 0 Loop time of 0.170864 on 1 procs for 200 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 = -524.137385129 -524.137413899 -524.137413899 Force two-norm initial, final = 0.136043 5.89568e-06 Force max component initial, final = 0.119985 2.64965e-06 Final line search alpha, max atom move = 1 2.64965e-06 Iterations, force evaluations = 200 400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14666 | 0.14666 | 0.14666 | 0.0 | 85.83 Neigh | 0.0055127 | 0.0055127 | 0.0055127 | 0.0 | 3.23 Comm | 0.0048769 | 0.0048769 | 0.0048769 | 0.0 | 2.85 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.01 Modify | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.10 Other | | 0.01362 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 662050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662050 -524.01104 -524.01104 258.68137 -238.64497 117.11763 897.57146 -524.01104 0 662100 -524.01643 -524.01643 -67.800577 -68.690204 38.619855 -173.33138 -524.01643 0 662200 -524.01659 -524.01659 -1.3428716 2.8188865 -7.3373308 0.48982947 -524.01659 0 662300 -524.0166 -524.0166 -0.017985959 -3.6299004 1.8009725 1.7749699 -524.0166 0 662400 -524.0166 -524.0166 1.6856973 0.73701889 2.2784215 2.0416515 -524.0166 0 662500 -524.0166 -524.0166 -0.0094469638 -0.084088612 0.019546606 0.036201114 -524.0166 0 662594 -524.0166 -524.0166 0.010631387 -0.0017645339 0.027911156 0.0057475393 -524.0166 0 Loop time of 0.480643 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 = -524.011043557 -524.016596776 -524.016596776 Force two-norm initial, final = 0.815047 2.29182e-05 Force max component initial, final = 0.714139 2.22141e-05 Final line search alpha, max atom move = 1 2.22141e-05 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40031 | 0.40031 | 0.40031 | 0.0 | 83.29 Neigh | 0.028193 | 0.028193 | 0.028193 | 0.0 | 5.87 Comm | 0.014309 | 0.014309 | 0.014309 | 0.0 | 2.98 Output | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.01 Modify | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.08 Other | | 0.03736 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 662594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662594 -523.902 -523.902 264.08587 -161.87485 115.82557 838.30688 -523.902 0 662600 -523.90501 -523.90501 24.994898 25.034345 78.760295 -28.809946 -523.90501 0 662700 -523.90678 -523.90678 69.411164 94.671302 134.8896 -21.32741 -523.90678 0 662800 -523.90683 -523.90683 -1.0446353 -1.1462601 -3.333286 1.3456403 -523.90683 0 662900 -523.90683 -523.90683 0.03244399 0.77392203 -0.25117718 -0.42541287 -523.90683 0 663000 -523.90683 -523.90683 0.0011348197 0.0010975912 0.00082002108 0.0014868468 -523.90683 0 663100 -523.90683 -523.90683 2.9708281e-07 -3.5356222e-06 -2.4929645e-06 6.9198351e-06 -523.90683 0 663144 -523.90683 -523.90683 -3.0709149e-06 -5.2004429e-06 -6.9661964e-07 -3.3156823e-06 -523.90683 0 Loop time of 0.501778 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 = -523.902004579 -523.906827782 -523.906827782 Force two-norm initial, final = 0.749231 4.97985e-09 Force max component initial, final = 0.667273 4.14166e-09 Final line search alpha, max atom move = 1 4.14166e-09 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40332 | 0.40332 | 0.40332 | 0.0 | 80.38 Neigh | 0.044796 | 0.044796 | 0.044796 | 0.0 | 8.93 Comm | 0.01547 | 0.01547 | 0.01547 | 0.0 | 3.08 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00037265 | 0.00037265 | 0.00037265 | 0.0 | 0.07 Other | | 0.03775 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 114 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 663144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663144 -523.80802 -523.80802 277.07361 -32.282418 101.74729 761.75597 -523.80802 0 663200 -523.81189 -523.81189 -7.2400323 5.522197 -26.322386 -0.91990819 -523.81189 0 663300 -523.81205 -523.81205 -4.1231895 -0.34644171 29.779587 -41.802714 -523.81205 0 663400 -523.81206 -523.81206 -1.7967481 -1.5194343 0.097160054 -3.96797 -523.81206 0 663500 -523.81206 -523.81206 -0.0031249824 0.067871658 -0.053932947 -0.023313657 -523.81206 0 663600 -523.81206 -523.81206 -6.5372083e-06 1.422866e-05 -2.5704464e-05 -8.1358201e-06 -523.81206 0 663700 -523.81206 -523.81206 -7.7259179e-09 -7.1796354e-09 -3.831303e-08 2.2314912e-08 -523.81206 0 663702 -523.81206 -523.81206 -1.4734603e-07 -1.3148188e-07 -1.4201183e-07 -1.6854436e-07 -523.81206 0 Loop time of 0.503431 on 1 procs for 558 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.808023244 -523.812058055 -523.812058055 Force two-norm initial, final = 0.668122 2.07874e-10 Force max component initial, final = 0.606604 1.34218e-10 Final line search alpha, max atom move = 1 1.34218e-10 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41079 | 0.41079 | 0.41079 | 0.0 | 81.60 Neigh | 0.03799 | 0.03799 | 0.03799 | 0.0 | 7.55 Comm | 0.015451 | 0.015451 | 0.015451 | 0.0 | 3.07 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.01 Modify | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.08 Other | | 0.03872 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 96 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 663702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663702 -523.73309 -523.73309 330.05406 164.88702 124.40893 700.86622 -523.73309 0 663800 -523.73656 -523.73656 5.9244659 3.4331697 10.641192 3.6990364 -523.73656 0 663900 -523.73657 -523.73657 -0.38656727 0.87581938 -0.19084355 -1.8446777 -523.73657 0 664000 -523.73657 -523.73657 0.51469683 0.97330494 0.39300922 0.17777634 -523.73657 0 664100 -523.73657 -523.73657 0.038247371 -0.11267744 -0.18788085 0.41530041 -523.73657 0 664200 -523.73657 -523.73657 -0.046483522 -0.045869325 -0.0459548 -0.047626443 -523.73657 0 664277 -523.73657 -523.73657 -0.00035009072 -0.00160815 0.002035574 -0.0014776961 -523.73657 0 Loop time of 0.509316 on 1 procs for 575 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.733094504 -523.736567838 -523.736567838 Force two-norm initial, final = 0.627418 1.00438e-05 Force max component initial, final = 0.558366 2.71645e-06 Final line search alpha, max atom move = 1 2.71645e-06 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42173 | 0.42173 | 0.42173 | 0.0 | 82.80 Neigh | 0.031971 | 0.031971 | 0.031971 | 0.0 | 6.28 Comm | 0.015273 | 0.015273 | 0.015273 | 0.0 | 3.00 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.01 Modify | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.09 Other | | 0.03984 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 81 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 : 664277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664277 -523.68148 -523.68148 371.50792 351.30443 136.00476 627.21456 -523.68148 0 664300 -523.68381 -523.68381 -6.2518447 5.5056794 -7.2304856 -17.030728 -523.68381 0 664400 -523.68429 -523.68429 -29.030896 -50.912253 -40.465892 4.2854556 -523.68429 0 664500 -523.6843 -523.6843 0.57613849 0.72229232 -0.11511403 1.1212372 -523.6843 0 664600 -523.6843 -523.6843 -0.010875093 0.17356028 -0.064099274 -0.14208629 -523.6843 0 664625 -523.6843 -523.6843 0.048599158 0.030503528 0.092229086 0.02306486 -523.6843 0 Loop time of 0.325314 on 1 procs for 348 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 = -523.681478424 -523.684301904 -523.684301904 Force two-norm initial, final = 0.615196 8.18236e-05 Force max component initial, final = 0.499938 7.35524e-05 Final line search alpha, max atom move = 1 7.35524e-05 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25489 | 0.25489 | 0.25489 | 0.0 | 78.35 Neigh | 0.03577 | 0.03577 | 0.03577 | 0.0 | 11.00 Comm | 0.010417 | 0.010417 | 0.010417 | 0.0 | 3.20 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.08 Other | | 0.02391 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 91 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 664625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664625 -523.65285 -523.65285 258.35499 234.46657 96.028078 444.57032 -523.65285 0 664700 -523.65421 -523.65421 -8.9755514 -9.6959412 -8.3274541 -8.9032588 -523.65421 0 664800 -523.65427 -523.65427 0.5975684 0.62012904 4.8924169 -3.7198407 -523.65427 0 664900 -523.65427 -523.65427 -0.079218406 -3.2678826 1.2021063 1.8281211 -523.65427 0 665000 -523.65427 -523.65427 0.074763958 0.10874605 0.0068964746 0.10864934 -523.65427 0 665100 -523.65427 -523.65427 5.9393258e-06 8.720801e-05 -4.1633213e-05 -2.775682e-05 -523.65427 0 665147 -523.65427 -523.65427 -3.0010906e-05 -2.5104626e-05 -2.9063497e-05 -3.5864594e-05 -523.65427 0 Loop time of 0.451714 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 = -523.652852955 -523.654266532 -523.654266532 Force two-norm initial, final = 0.428391 5.75971e-08 Force max component initial, final = 0.354544 2.86035e-08 Final line search alpha, max atom move = 1 2.86035e-08 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38365 | 0.38365 | 0.38365 | 0.0 | 84.93 Neigh | 0.01891 | 0.01891 | 0.01891 | 0.0 | 4.19 Comm | 0.012981 | 0.012981 | 0.012981 | 0.0 | 2.87 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.01 Modify | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.08 Other | | 0.03572 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 665147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665147 -523.63905 -523.63905 81.214243 8.4007275 16.953948 218.28805 -523.63905 0 665200 -523.63934 -523.63934 -2.2840214 2.2600448 -2.9163162 -6.1957927 -523.63934 0 665300 -523.63938 -523.63938 -13.019249 -16.539047 -7.1994834 -15.319217 -523.63938 0 665400 -523.63938 -523.63938 0.0066422631 0.093592284 0.051863986 -0.12552948 -523.63938 0 665500 -523.63938 -523.63938 -0.0019111634 0.010312096 -0.0076230123 -0.0084225735 -523.63938 0 665600 -523.63938 -523.63938 7.0079901e-06 -1.2567917e-05 5.2374686e-05 -1.8782799e-05 -523.63938 0 665700 -523.63938 -523.63938 3.3806636e-07 9.0786928e-08 5.344267e-07 3.8898545e-07 -523.63938 0 665744 -523.63938 -523.63938 -1.6692153e-08 -2.2176073e-08 -1.9183798e-08 -8.7165893e-09 -523.63938 0 Loop time of 0.520682 on 1 procs for 597 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.639051486 -523.639382081 -523.639382081 Force two-norm initial, final = 0.184443 3.26077e-11 Force max component initial, final = 0.174151 1.76952e-11 Final line search alpha, max atom move = 1 1.76952e-11 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43719 | 0.43719 | 0.43719 | 0.0 | 83.97 Neigh | 0.026661 | 0.026661 | 0.026661 | 0.0 | 5.12 Comm | 0.015563 | 0.015563 | 0.015563 | 0.0 | 2.99 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 0.08 Other | | 0.04077 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 665744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665744 -523.63672 -523.63672 20.482137 24.362107 -24.562553 61.646856 -523.63672 0 665800 -523.63673 -523.63673 2.1683093 6.920413 -10.321674 9.9061886 -523.63673 0 665900 -523.63674 -523.63674 0.031759677 0.16158951 0.11993006 -0.18624054 -523.63674 0 666000 -523.63674 -523.63674 0.04925632 0.072407164 0.071358607 0.0040031908 -523.63674 0 666100 -523.63674 -523.63674 -0.00085638157 0.0088992964 0.0049955527 -0.016463994 -523.63674 0 666200 -523.63674 -523.63674 -2.2158114e-06 -2.1723175e-06 -2.1704615e-06 -2.3046551e-06 -523.63674 0 666203 -523.63674 -523.63674 2.855272e-07 -2.103787e-06 -1.206238e-06 4.1666066e-06 -523.63674 0 Loop time of 0.397868 on 1 procs for 459 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 = -523.63671681 -523.636736197 -523.636736197 Force two-norm initial, final = 0.057602 6.84083e-09 Force max component initial, final = 0.0491903 3.32466e-09 Final line search alpha, max atom move = 1 3.32466e-09 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34778 | 0.34778 | 0.34778 | 0.0 | 87.41 Neigh | 0.0062997 | 0.0062997 | 0.0062997 | 0.0 | 1.58 Comm | 0.010891 | 0.010891 | 0.010891 | 0.0 | 2.74 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00034046 | 0.00034046 | 0.00034046 | 0.0 | 0.09 Other | | 0.03249 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 666203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666203 -523.64592 -523.64592 -37.38508 49.436796 -43.7919 -117.80014 -523.64592 0 666300 -523.64602 -523.64602 4.1756384 -5.7087379 -13.059747 31.2954 -523.64602 0 666400 -523.64602 -523.64602 0.20861884 0.51221835 -0.27568218 0.38932036 -523.64602 0 666500 -523.64602 -523.64602 0.35381975 -0.42369004 1.3376754 0.14747393 -523.64602 0 666600 -523.64602 -523.64602 0.0038247456 0.041372361 -0.024537124 -0.005361 -523.64602 0 666700 -523.64602 -523.64602 0.0018060682 0.0017601423 0.0017145348 0.0019435277 -523.64602 0 666800 -523.64602 -523.64602 1.0192305e-06 5.0497019e-06 -1.4291245e-06 -5.6288599e-07 -523.64602 0 666816 -523.64602 -523.64602 7.4107711e-06 2.334796e-06 9.2294151e-06 1.0668102e-05 -523.64602 0 Loop time of 0.532823 on 1 procs for 613 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.645916613 -523.64602412 -523.64602412 Force two-norm initial, final = 0.112917 1.22515e-08 Force max component initial, final = 0.094001 8.51293e-09 Final line search alpha, max atom move = 1 8.51293e-09 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45333 | 0.45333 | 0.45333 | 0.0 | 85.08 Neigh | 0.022037 | 0.022037 | 0.022037 | 0.0 | 4.14 Comm | 0.015094 | 0.015094 | 0.015094 | 0.0 | 2.83 Output | 7.5579e-05 | 7.5579e-05 | 7.5579e-05 | 0.0 | 0.01 Modify | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.09 Other | | 0.0418 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 666816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666816 -523.6674 -523.6674 -163.5517 -19.124643 -103.87198 -367.65848 -523.6674 0 666900 -523.66822 -523.66822 -62.29243 -59.851711 -82.419718 -44.605859 -523.66822 0 667000 -523.66825 -523.66825 -2.3024847 -4.0862756 -0.6608295 -2.1603492 -523.66825 0 667100 -523.66825 -523.66825 -1.2115935 -2.9938568 -1.3433274 0.70240376 -523.66825 0 667200 -523.66825 -523.66825 -0.064610259 -0.86757397 -0.28835987 0.96210307 -523.66825 0 667300 -523.66825 -523.66825 -0.027416458 0.22561604 0.1774898 -0.48535521 -523.66825 0 667400 -523.66825 -523.66825 0.016528418 0.010862885 -0.012435843 0.051158211 -523.66825 0 667500 -523.66825 -523.66825 0.0065309307 -0.036087735 -0.0035040903 0.059184618 -523.66825 0 667532 -523.66825 -523.66825 -9.5680755e-05 -0.008018285 -0.010969001 0.018700244 -523.66825 0 Loop time of 0.617351 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 = -523.667401293 -523.668251028 -523.668251028 Force two-norm initial, final = 0.318416 2.03865e-05 Force max component initial, final = 0.293354 1.49208e-05 Final line search alpha, max atom move = 1 1.49208e-05 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5301 | 0.5301 | 0.5301 | 0.0 | 85.87 Neigh | 0.020434 | 0.020434 | 0.020434 | 0.0 | 3.31 Comm | 0.01736 | 0.01736 | 0.01736 | 0.0 | 2.81 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 0.09 Other | | 0.04882 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 667532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667532 -523.70698 -523.70698 -392.6382 -308.09958 -171.0192 -698.79581 -523.70698 0 667600 -523.70955 -523.70955 -32.701819 -38.304479 -47.087628 -12.713351 -523.70955 0 667700 -523.70973 -523.70973 10.01493 -1.2052112 23.15379 8.0962115 -523.70973 0 667800 -523.70974 -523.70974 -0.25054317 -1.7065162 0.75067441 0.20421233 -523.70974 0 667900 -523.70975 -523.70975 -0.13779087 -0.24024211 -1.7835729 1.6104424 -523.70975 0 668000 -523.70975 -523.70975 -0.0061223917 -0.10686667 -0.012757855 0.10125735 -523.70975 0 668024 -523.70975 -523.70975 0.021381332 0.050385793 0.037119385 -0.023361182 -523.70975 0 Loop time of 0.47514 on 1 procs for 492 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.706984538 -523.709745591 -523.709745591 Force two-norm initial, final = 0.646721 5.74743e-05 Force max component initial, final = 0.557408 4.01729e-05 Final line search alpha, max atom move = 1 4.01729e-05 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36524 | 0.36524 | 0.36524 | 0.0 | 76.87 Neigh | 0.059668 | 0.059668 | 0.059668 | 0.0 | 12.56 Comm | 0.015536 | 0.015536 | 0.015536 | 0.0 | 3.27 Output | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.01 Modify | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.08 Other | | 0.03427 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 150 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 : 668024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668024 -523.7717 -523.7717 -453.01144 -276.98227 -191.32197 -890.73009 -523.7717 0 668100 -523.77555 -523.77555 -14.071544 -12.296048 -24.511133 -5.4074506 -523.77555 0 668200 -523.77574 -523.77574 -6.6210342 -18.808677 8.4286287 -9.4830545 -523.77574 0 668300 -523.77574 -523.77574 0.030781635 0.80814506 -1.0241083 0.30830817 -523.77574 0 668400 -523.77574 -523.77574 0.0059671929 -0.058182443 0.075343089 0.0007409328 -523.77574 0 668499 -523.77574 -523.77574 0.03942884 0.036718304 0.0041741436 0.077394074 -523.77574 0 Loop time of 0.444918 on 1 procs for 475 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.771699401 -523.775741297 -523.775741297 Force two-norm initial, final = 0.790827 6.91482e-05 Force max component initial, final = 0.710128 6.16963e-05 Final line search alpha, max atom move = 1 6.16963e-05 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35376 | 0.35376 | 0.35376 | 0.0 | 79.51 Neigh | 0.043575 | 0.043575 | 0.043575 | 0.0 | 9.79 Comm | 0.014008 | 0.014008 | 0.014008 | 0.0 | 3.15 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.08 Other | | 0.03313 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 108 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 668499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668499 -523.85928 -523.85928 -419.34005 -80.796094 -169.24372 -1007.9803 -523.85928 0 668500 -523.85941 -523.85941 188.91226 304.81391 262.47592 -0.55305693 -523.85941 0 668600 -523.86392 -523.86392 1.2465579 8.1418505 -18.710667 14.308491 -523.86392 0 668700 -523.86399 -523.86399 -0.28695243 0.73975716 -13.962077 12.361463 -523.86399 0 668800 -523.86399 -523.86399 0.74345593 0.2737733 1.8236355 0.13295901 -523.86399 0 668900 -523.864 -523.864 -1.0406837 -0.54625773 -1.8882137 -0.68757965 -523.864 0 668979 -523.864 -523.864 -0.018846499 0.030855478 -0.0047917256 -0.082603249 -523.864 0 Loop time of 0.44714 on 1 procs for 480 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 = -523.859279931 -523.863995139 -523.863995139 Force two-norm initial, final = 0.856315 9.77706e-05 Force max component initial, final = 0.803147 6.58154e-05 Final line search alpha, max atom move = 1 6.58154e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35666 | 0.35666 | 0.35666 | 0.0 | 79.76 Neigh | 0.043404 | 0.043404 | 0.043404 | 0.0 | 9.71 Comm | 0.013841 | 0.013841 | 0.013841 | 0.0 | 3.10 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.08 Other | | 0.03282 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 110 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 : 668979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668979 -523.96458 -523.96458 -408.32311 70.048226 -156.76293 -1138.2546 -523.96458 0 669000 -523.96915 -523.96915 -237.33106 -137.73396 -427.19731 -147.06193 -523.96915 0 669100 -523.97014 -523.97014 -39.232839 -51.563213 -45.152844 -20.98246 -523.97014 0 669200 -523.97015 -523.97015 1.7584078 1.3237708 3.2175453 0.73390734 -523.97015 0 669300 -523.97015 -523.97015 1.1598288 0.42542871 1.062075 1.9919828 -523.97015 0 669400 -523.97015 -523.97015 1.8423163 1.3731857 2.3738615 1.7799016 -523.97015 0 669500 -523.97015 -523.97015 -0.08036885 0.52361857 0.048231299 -0.81295642 -523.97015 0 669600 -523.97015 -523.97015 0.0036372996 0.22620209 -0.00067732649 -0.21461287 -523.97015 0 669700 -523.97015 -523.97015 -3.7442079e-05 -1.287103e-06 6.6914434e-05 -0.00017795357 -523.97015 0 669733 -523.97015 -523.97015 -4.8280722e-06 2.0040632e-05 1.7396322e-05 -5.192117e-05 -523.97015 0 Loop time of 0.661032 on 1 procs for 754 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.964579995 -523.970150491 -523.970150491 Force two-norm initial, final = 0.961962 1.25491e-07 Force max component initial, final = 0.906485 4.13497e-08 Final line search alpha, max atom move = 1 4.13497e-08 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56181 | 0.56181 | 0.56181 | 0.0 | 84.99 Neigh | 0.02836 | 0.02836 | 0.02836 | 0.0 | 4.29 Comm | 0.018849 | 0.018849 | 0.018849 | 0.0 | 2.85 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00052691 | 0.00052691 | 0.00052691 | 0.0 | 0.08 Other | | 0.05139 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 669733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669733 -524.08359 -524.08359 -434.67619 150.72736 -174.44897 -1280.307 -524.08359 0 669800 -524.09009 -524.09009 -210.74506 -154.14349 -218.76086 -259.33083 -524.09009 0 669900 -524.0902 -524.0902 2.4850674 3.3207117 0.61940446 3.515086 -524.0902 0 670000 -524.09021 -524.09021 -0.52304541 1.6704196 -1.4650068 -1.774549 -524.09021 0 670100 -524.09021 -524.09021 0.18073548 -0.30365787 -0.8535683 1.6994326 -524.09021 0 670200 -524.09021 -524.09021 -0.064335646 -0.18502298 -0.35247022 0.34448626 -524.09021 0 670272 -524.09021 -524.09021 -0.016607608 0.0040972674 -0.030663242 -0.023256848 -524.09021 0 Loop time of 0.488536 on 1 procs for 539 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.08358628 -524.090205824 -524.090205824 Force two-norm initial, final = 1.08593 3.49034e-05 Force max component initial, final = 1.01912 2.43992e-05 Final line search alpha, max atom move = 1 2.43992e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40044 | 0.40044 | 0.40044 | 0.0 | 81.97 Neigh | 0.036354 | 0.036354 | 0.036354 | 0.0 | 7.44 Comm | 0.014547 | 0.014547 | 0.014547 | 0.0 | 2.98 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.01 Modify | 0.00038147 | 0.00038147 | 0.00038147 | 0.0 | 0.08 Other | | 0.03675 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 92 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 670272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670272 -524.21225 -524.21225 -459.87143 182.38314 -163.03156 -1398.9659 -524.21225 0 670300 -524.21928 -524.21928 120.78939 -198.54985 161.65067 399.26736 -524.21928 0 670400 -524.21983 -524.21983 -15.612336 -4.4172656 -18.57765 -23.842092 -524.21983 0 670500 -524.21984 -524.21984 -0.38471847 -4.878165 0.36050202 3.3635075 -524.21984 0 670600 -524.21984 -524.21984 -0.63510841 -0.54749037 0.21915089 -1.5769857 -524.21984 0 670700 -524.21984 -524.21984 0.033951019 0.026860949 0.03070069 0.044291417 -524.21984 0 670800 -524.21984 -524.21984 -0.00029463875 -0.0012302524 -0.00074076905 0.0010871052 -524.21984 0 670853 -524.21984 -524.21984 -0.00075762355 -0.00039011234 -0.00073964424 -0.0011431141 -524.21984 0 Loop time of 0.532202 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 = -524.212253315 -524.219842935 -524.219842935 Force two-norm initial, final = 1.18439 1.13231e-06 Force max component initial, final = 1.11305 9.09552e-07 Final line search alpha, max atom move = 1 9.09552e-07 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43255 | 0.43255 | 0.43255 | 0.0 | 81.27 Neigh | 0.043331 | 0.043331 | 0.043331 | 0.0 | 8.14 Comm | 0.016122 | 0.016122 | 0.016122 | 0.0 | 3.03 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.01 Modify | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 0.07 Other | | 0.03973 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 112 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 670853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670853 -524.34693 -524.34693 -583.75935 84.955544 -128.01042 -1708.2232 -524.34693 0 670900 -524.35647 -524.35647 -64.852462 -39.530413 -134.13505 -20.891926 -524.35647 0 671000 -524.35743 -524.35743 -4.2905623 -3.2009311 5.6344023 -15.305158 -524.35743 0 671100 -524.35744 -524.35744 1.553791 0.47847916 2.0629129 2.1199811 -524.35744 0 671200 -524.35744 -524.35744 0.12158855 -1.6916071 -1.1305536 3.1869263 -524.35744 0 671300 -524.35744 -524.35744 0.2347214 -0.034323975 -0.16855236 0.90704054 -524.35744 0 671400 -524.35744 -524.35744 0.0066765994 -0.078308373 0.0022159881 0.096122183 -524.35744 0 671500 -524.35744 -524.35744 0.057210543 -0.032154272 -0.046778329 0.25056423 -524.35744 0 671566 -524.35744 -524.35744 0.00016224643 0.00019281605 0.0025644664 -0.0022705432 -524.35744 0 Loop time of 0.647535 on 1 procs for 713 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 = -524.3469297 -524.357441631 -524.357441631 Force two-norm initial, final = 1.41837 1.01876e-05 Force max component initial, final = 1.35845 2.3902e-06 Final line search alpha, max atom move = 1 2.3902e-06 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53219 | 0.53219 | 0.53219 | 0.0 | 82.19 Neigh | 0.046415 | 0.046415 | 0.046415 | 0.0 | 7.17 Comm | 0.019509 | 0.019509 | 0.019509 | 0.0 | 3.01 Output | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.01 Modify | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.09 Other | | 0.04878 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 120 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 : 671566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671566 -524.49341 -524.49341 -776.65174 -171.55845 -140.62675 -2017.77 -524.49341 0 671600 -524.50505 -524.50505 185.96867 321.83642 136.06099 100.00861 -524.50505 0 671700 -524.50621 -524.50621 -2.7951837 -3.7934617 -4.3925147 -0.19957465 -524.50621 0 671800 -524.50621 -524.50621 2.4436143 0.43104248 2.2562833 4.6435173 -524.50621 0 671900 -524.50621 -524.50621 1.0322101 0.71452512 1.6780971 0.70400825 -524.50621 0 672000 -524.50621 -524.50621 3.0453369 3.6339071 4.4343007 1.067803 -524.50621 0 672100 -524.50622 -524.50622 -0.38119723 0.050090848 -0.86658553 -0.32709701 -524.50622 0 672200 -524.50622 -524.50622 -0.10167927 0.12346204 -0.64777899 0.21927915 -524.50622 0 672300 -524.50622 -524.50622 0.0023747135 -0.014048534 0.026923645 -0.0057509708 -524.50622 0 672400 -524.50622 -524.50622 5.0101141e-05 -0.00020944117 0.00040285979 -4.3115196e-05 -524.50622 0 672500 -524.50622 -524.50622 8.3561126e-06 1.7785688e-05 -1.3885554e-05 2.1168203e-05 -524.50622 0 672600 -524.50622 -524.50622 3.3409703e-07 -3.0831896e-06 -3.0330789e-06 7.1185596e-06 -524.50622 0 672654 -524.50622 -524.50622 1.8891598e-08 4.2919496e-08 -4.0711534e-09 1.7826451e-08 -524.50622 0 Loop time of 0.943368 on 1 procs for 1088 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 = -524.493408274 -524.506215264 -524.506215264 Force two-norm initial, final = 1.66927 8.17337e-11 Force max component initial, final = 1.60359 3.40814e-11 Final line search alpha, max atom move = 1 3.40814e-11 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80747 | 0.80747 | 0.80747 | 0.0 | 85.59 Neigh | 0.03439 | 0.03439 | 0.03439 | 0.0 | 3.65 Comm | 0.02653 | 0.02653 | 0.02653 | 0.0 | 2.81 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 0.09 Other | | 0.07397 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 89 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 : 672654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672654 -524.64924 -524.64924 -760.82954 -279.97737 -88.894119 -1913.6171 -524.64924 0 672700 -524.65978 -524.65978 106.28888 137.02773 79.077416 102.76148 -524.65978 0 672800 -524.66045 -524.66045 -0.80663359 -2.4329521 -14.173836 14.186888 -524.66045 0 672900 -524.66046 -524.66046 -0.84951498 -1.1422073 2.4607377 -3.8670754 -524.66046 0 673000 -524.66046 -524.66046 -2.559488 -4.2111397 -1.1008646 -2.3664595 -524.66046 0 673100 -524.66046 -524.66046 -0.030687095 -0.048563311 0.02904034 -0.072538315 -524.66046 0 673120 -524.66046 -524.66046 -0.010332139 -0.011934264 -0.0093459611 -0.0097161917 -524.66046 0 Loop time of 0.4401 on 1 procs for 466 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.649238281 -524.660461107 -524.660461107 Force two-norm initial, final = 1.59486 1.87981e-05 Force max component initial, final = 1.51975 9.47133e-06 Final line search alpha, max atom move = 1 9.47133e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34625 | 0.34625 | 0.34625 | 0.0 | 78.68 Neigh | 0.047 | 0.047 | 0.047 | 0.0 | 10.68 Comm | 0.014098 | 0.014098 | 0.014098 | 0.0 | 3.20 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.08 Other | | 0.03233 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 120 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 : 673120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673120 -524.79992 -524.79992 -689.87221 -383.88995 -29.22281 -1656.5039 -524.79992 0 673200 -524.80808 -524.80808 15.850385 -1.8726112 23.066647 26.357121 -524.80808 0 673300 -524.80818 -524.80818 1.3123315 2.6341528 1.4714354 -0.16859376 -524.80818 0 673400 -524.80818 -524.80818 0.73712951 -0.12421691 0.72897314 1.6066323 -524.80818 0 673500 -524.80818 -524.80818 0.073605116 0.040090441 0.14438289 0.036342019 -524.80818 0 673600 -524.80818 -524.80818 0.010546327 0.017957737 0.010407028 0.0032742159 -524.80818 0 673687 -524.80818 -524.80818 -0.00033084597 -0.00036077116 -0.00010496825 -0.00052679848 -524.80818 0 Loop time of 0.502606 on 1 procs for 567 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 = -524.799915733 -524.808179898 -524.808179898 Force two-norm initial, final = 1.40411 5.22939e-07 Force max component initial, final = 1.31474 4.18134e-07 Final line search alpha, max atom move = 1 4.18134e-07 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42059 | 0.42059 | 0.42059 | 0.0 | 83.68 Neigh | 0.027519 | 0.027519 | 0.027519 | 0.0 | 5.48 Comm | 0.014812 | 0.014812 | 0.014812 | 0.0 | 2.95 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00039649 | 0.00039649 | 0.00039649 | 0.0 | 0.08 Other | | 0.03923 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 673687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673687 -524.93011 -524.93011 -522.39264 -395.04877 117.1528 -1289.282 -524.93011 0 673700 -524.93402 -524.93402 -4.006109 214.27204 -70.951981 -155.33839 -524.93402 0 673800 -524.93505 -524.93505 -10.076276 -24.394895 0.90352791 -6.7374594 -524.93505 0 673900 -524.93508 -524.93508 2.2906978 2.3252069 2.0403495 2.5065372 -524.93508 0 674000 -524.93508 -524.93508 -0.39980568 -0.11020602 -0.27331819 -0.81589282 -524.93508 0 674100 -524.93508 -524.93508 -0.18516968 0.20402298 -1.0529037 0.29337172 -524.93508 0 674200 -524.93508 -524.93508 0.0045598007 0.012989837 -0.0013146915 0.0020042562 -524.93508 0 674300 -524.93508 -524.93508 -1.5741474e-06 -2.5956587e-06 -3.4136071e-06 1.2868237e-06 -524.93508 0 674314 -524.93508 -524.93508 -1.9780206e-06 -8.3851299e-06 3.5406249e-05 -3.2955181e-05 -524.93508 0 Loop time of 0.569861 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 = -524.930112909 -524.935075827 -524.935075827 Force two-norm initial, final = 1.1184 3.94419e-08 Force max component initial, final = 1.02278 2.80751e-08 Final line search alpha, max atom move = 1 2.80751e-08 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46606 | 0.46606 | 0.46606 | 0.0 | 81.79 Neigh | 0.042974 | 0.042974 | 0.042974 | 0.0 | 7.54 Comm | 0.017141 | 0.017141 | 0.017141 | 0.0 | 3.01 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.08 Other | | 0.04312 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19551 ave 19551 max 19551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19551 Ave neighs/atom = 168.543 Neighbor list builds = 110 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 674314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674314 -525.0265 -525.0265 -344.68511 -420.49197 271.97411 -885.53747 -525.0265 0 674400 -525.02884 -525.02884 3.8133775 15.826478 35.1956 -39.581946 -525.02884 0 674500 -525.02885 -525.02885 -0.6027754 -1.1845054 0.37312223 -0.99694303 -525.02885 0 674600 -525.02885 -525.02885 -0.25434177 -0.09750575 -0.21619422 -0.44932533 -525.02885 0 674700 -525.02885 -525.02885 -0.024776239 -0.14186829 0.12535584 -0.057816267 -525.02885 0 674800 -525.02885 -525.02885 0.050435007 0.052881592 0.070593373 0.027830056 -525.02885 0 674900 -525.02885 -525.02885 1.0578025e-05 -5.0380555e-06 4.297574e-05 -6.2036108e-06 -525.02885 0 674936 -525.02885 -525.02885 1.3982032e-05 7.4361407e-05 -0.00010845885 7.6043541e-05 -525.02885 0 Loop time of 0.53913 on 1 procs for 622 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.026495035 -525.02885193 -525.02885193 Force two-norm initial, final = 0.836354 1.22424e-07 Force max component initial, final = 0.702254 8.59781e-08 Final line search alpha, max atom move = 1 8.59781e-08 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46169 | 0.46169 | 0.46169 | 0.0 | 85.64 Neigh | 0.019044 | 0.019044 | 0.019044 | 0.0 | 3.53 Comm | 0.015234 | 0.015234 | 0.015234 | 0.0 | 2.83 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.01 Modify | 0.00045323 | 0.00045323 | 0.00045323 | 0.0 | 0.08 Other | | 0.04264 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19583 ave 19583 max 19583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19583 Ave neighs/atom = 168.819 Neighbor list builds = 49 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 674936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674936 -525.08206 -525.08206 -190.9682 -477.07472 393.97406 -489.80395 -525.08206 0 675000 -525.0828 -525.0828 35.682981 8.0134179 56.27838 42.757146 -525.0828 0 675100 -525.08284 -525.08284 -1.2414678 -1.3149167 -0.66317484 -1.746312 -525.08284 0 675200 -525.08284 -525.08284 -0.069222974 0.0089060549 0.0099755841 -0.22655056 -525.08284 0 675300 -525.08284 -525.08284 -0.28444831 -0.11195045 -0.49958335 -0.24181113 -525.08284 0 675400 -525.08284 -525.08284 -0.0074753015 -0.0074382273 -0.018325728 0.0033380506 -525.08284 0 675435 -525.08284 -525.08284 0.00043608118 0.007151529 0.001730246 -0.0075735314 -525.08284 0 Loop time of 0.443113 on 1 procs for 499 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.082063964 -525.082835921 -525.082835921 Force two-norm initial, final = 0.637758 8.41208e-06 Force max component initial, final = 0.388347 6.00501e-06 Final line search alpha, max atom move = 1 6.00501e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36986 | 0.36986 | 0.36986 | 0.0 | 83.47 Neigh | 0.025713 | 0.025713 | 0.025713 | 0.0 | 5.80 Comm | 0.013016 | 0.013016 | 0.013016 | 0.0 | 2.94 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.08 Other | | 0.0341 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 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 : 675435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675435 -525.09641 -525.09641 -59.845614 -528.62001 475.23366 -126.15049 -525.09641 0 675500 -525.09654 -525.09654 -0.0015931038 -0.2445028 0.63162015 -0.39189666 -525.09654 0 675600 -525.09655 -525.09655 0.072853517 -0.11658331 0.052934718 0.28220914 -525.09655 0 675609 -525.09655 -525.09655 -0.0034995014 -0.0079861234 -0.007691146 0.0051787653 -525.09655 0 Loop time of 0.15169 on 1 procs for 174 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.096405015 -525.096545776 -525.096545776 Force two-norm initial, final = 0.573207 2.79734e-05 Force max component initial, final = 0.419077 6.6356e-06 Final line search alpha, max atom move = 1 6.6356e-06 Iterations, force evaluations = 174 348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12833 | 0.12833 | 0.12833 | 0.0 | 84.60 Neigh | 0.0070066 | 0.0070066 | 0.0070066 | 0.0 | 4.62 Comm | 0.0043311 | 0.0043311 | 0.0043311 | 0.0 | 2.86 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.02 Modify | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.08 Other | | 0.01188 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 675609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675609 -525.07464 -525.07464 57.328368 -533.44118 517.72215 187.70414 -525.07464 0 675700 -525.07484 -525.07484 3.9387879 -0.43911942 4.273685 7.9817981 -525.07484 0 675800 -525.07484 -525.07484 0.32337008 -1.587065 2.5108089 0.046366321 -525.07484 0 675900 -525.07484 -525.07484 -0.66477415 -0.14912941 -1.1305288 -0.71466419 -525.07484 0 676000 -525.07484 -525.07484 -0.013202323 0.07410768 -0.075963708 -0.037750942 -525.07484 0 676100 -525.07484 -525.07484 -0.0002305701 0.00085056705 -0.0011848549 -0.00035742242 -525.07484 0 676156 -525.07484 -525.07484 -1.0835686e-05 -1.9413295e-05 -3.2860927e-06 -9.8076703e-06 -525.07484 0 Loop time of 0.484732 on 1 procs for 547 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.074635016 -525.074842645 -525.074842645 Force two-norm initial, final = 0.609732 2.69342e-08 Force max component initial, final = 0.422885 1.53944e-08 Final line search alpha, max atom move = 1 1.53944e-08 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40296 | 0.40296 | 0.40296 | 0.0 | 83.13 Neigh | 0.029562 | 0.029562 | 0.029562 | 0.0 | 6.10 Comm | 0.014321 | 0.014321 | 0.014321 | 0.0 | 2.95 Output | 6.7472e-05 | 6.7472e-05 | 6.7472e-05 | 0.0 | 0.01 Modify | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.09 Other | | 0.03739 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 676156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676156 -525.0259 -525.0259 171.63556 -454.54633 527.37354 442.07946 -525.0259 0 676200 -525.02652 -525.02652 -12.380351 -27.960283 5.2363715 -14.417141 -525.02652 0 676300 -525.02655 -525.02655 -0.77663936 0.37094148 -1.6962607 -1.0045988 -525.02655 0 676400 -525.02655 -525.02655 -0.83423368 -0.91507135 0.35518963 -1.9428193 -525.02655 0 676500 -525.02655 -525.02655 -0.58548111 -1.1166776 -0.59345663 -0.046309113 -525.02655 0 676600 -525.02655 -525.02655 0.013691919 0.0053745279 0.024630419 0.011070809 -525.02655 0 676621 -525.02655 -525.02655 -0.0036012698 0.019869467 -0.040630883 0.0099576067 -525.02655 0 Loop time of 0.39742 on 1 procs for 465 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 = -525.025896666 -525.026546421 -525.026546421 Force two-norm initial, final = 0.663386 3.69474e-05 Force max component initial, final = 0.418088 3.22078e-05 Final line search alpha, max atom move = 1 3.22078e-05 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34166 | 0.34166 | 0.34166 | 0.0 | 85.97 Neigh | 0.012436 | 0.012436 | 0.012436 | 0.0 | 3.13 Comm | 0.011271 | 0.011271 | 0.011271 | 0.0 | 2.84 Output | 6.6519e-05 | 6.6519e-05 | 6.6519e-05 | 0.0 | 0.02 Modify | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.08 Other | | 0.03165 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 676621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676621 -524.96186 -524.96186 295.82574 -261.91181 512.11903 637.26999 -524.96186 0 676700 -524.96305 -524.96305 3.9008763 13.267311 9.8190199 -11.383702 -524.96305 0 676800 -524.96306 -524.96306 2.4845056 1.0803188 4.1838234 2.1893745 -524.96306 0 676900 -524.96306 -524.96306 1.8418127 2.8332953 0.81752708 1.8746157 -524.96306 0 677000 -524.96306 -524.96306 -0.16051078 -0.28119241 0.15518613 -0.35552607 -524.96306 0 677089 -524.96306 -524.96306 -0.00024654571 -0.0012585607 -0.0030784603 0.0035973839 -524.96306 0 Loop time of 0.406814 on 1 procs for 468 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 = -524.961858233 -524.96306293 -524.96306293 Force two-norm initial, final = 0.698882 7.78741e-06 Force max component initial, final = 0.505261 2.85217e-06 Final line search alpha, max atom move = 1 2.85217e-06 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34408 | 0.34408 | 0.34408 | 0.0 | 84.58 Neigh | 0.018194 | 0.018194 | 0.018194 | 0.0 | 4.47 Comm | 0.011853 | 0.011853 | 0.011853 | 0.0 | 2.91 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Modify | 0.0003345 | 0.0003345 | 0.0003345 | 0.0 | 0.08 Other | | 0.0323 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 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 : 677089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677089 -524.89547 -524.89547 433.68446 45.755583 478.37039 776.9274 -524.89547 0 677100 -524.89679 -524.89679 48.397416 79.234041 12.572196 53.38601 -524.89679 0 677200 -524.89718 -524.89718 12.674505 5.8780743 16.881867 15.263574 -524.89718 0 677300 -524.89718 -524.89718 2.4226502 2.9468984 3.3334225 0.98762966 -524.89718 0 677400 -524.89718 -524.89718 -1.6746279 0.36505908 -4.8206789 -0.56826391 -524.89718 0 677500 -524.89718 -524.89718 0.004475998 -0.13550997 0.10250434 0.046433622 -524.89718 0 677600 -524.89718 -524.89718 -0.00077725507 -0.0010385713 -0.00068720761 -0.00060598629 -524.89718 0 677649 -524.89718 -524.89718 -0.00051006752 -0.0014764337 -0.00065642754 0.00060265863 -524.89718 0 Loop time of 0.486189 on 1 procs for 560 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 = -524.89546629 -524.897184041 -524.897184041 Force two-norm initial, final = 0.748371 1.38062e-06 Force max component initial, final = 0.616097 1.17114e-06 Final line search alpha, max atom move = 1 1.17114e-06 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41272 | 0.41272 | 0.41272 | 0.0 | 84.89 Neigh | 0.019849 | 0.019849 | 0.019849 | 0.0 | 4.08 Comm | 0.014196 | 0.014196 | 0.014196 | 0.0 | 2.92 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00042772 | 0.00042772 | 0.00042772 | 0.0 | 0.09 Other | | 0.03892 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 677649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677649 -524.83896 -524.83896 530.15264 333.17021 418.73657 838.55115 -524.83896 0 677700 -524.8408 -524.8408 3.9546787 53.96279 -81.714537 39.615784 -524.8408 0 677800 -524.8409 -524.8409 -0.39015254 -5.0519629 5.5457846 -1.6642794 -524.8409 0 677900 -524.8409 -524.8409 0.10079061 0.05912048 0.10242034 0.14083102 -524.8409 0 677979 -524.8409 -524.8409 -0.0011550374 -0.0072869015 -0.0039256732 0.0077474625 -524.8409 0 Loop time of 0.301897 on 1 procs for 330 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 = -524.838955121 -524.840904917 -524.840904917 Force two-norm initial, final = 0.812296 9.73876e-06 Force max component initial, final = 0.66514 6.14592e-06 Final line search alpha, max atom move = 1 6.14592e-06 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24326 | 0.24326 | 0.24326 | 0.0 | 80.58 Neigh | 0.026057 | 0.026057 | 0.026057 | 0.0 | 8.63 Comm | 0.0093312 | 0.0093312 | 0.0093312 | 0.0 | 3.09 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.01 Modify | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.08 Other | | 0.02297 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 677979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677979 -524.79804 -524.79804 425.92465 221.19623 307.44337 749.13436 -524.79804 0 678000 -524.79927 -524.79927 -39.318099 -0.1842542 57.604822 -175.37486 -524.79927 0 678100 -524.79945 -524.79945 -6.8094502 -0.90822049 0.86862906 -20.388759 -524.79945 0 678200 -524.79945 -524.79945 -0.42485542 -0.97687058 -0.1233622 -0.17433348 -524.79945 0 678300 -524.79945 -524.79945 0.075048963 -0.044684857 0.14882039 0.12101135 -524.79945 0 678400 -524.79945 -524.79945 0.00075818346 0.0029368063 0.00037112831 -0.0010333842 -524.79945 0 678500 -524.79945 -524.79945 -4.0312079e-07 -4.5924593e-05 5.1772972e-05 -7.057741e-06 -524.79945 0 678600 -524.79945 -524.79945 1.4684207e-07 7.6201993e-08 4.57902e-08 3.1853402e-07 -524.79945 0 678648 -524.79945 -524.79945 -1.5888325e-11 -2.5622984e-10 1.3089509e-10 7.7669781e-11 -524.79945 0 Loop time of 0.582583 on 1 procs for 669 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 = -524.798044221 -524.799453517 -524.799453517 Force two-norm initial, final = 0.683783 7.25616e-12 Force max component initial, final = 0.594413 2.15435e-12 Final line search alpha, max atom move = 1 2.15435e-12 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49569 | 0.49569 | 0.49569 | 0.0 | 85.08 Neigh | 0.023476 | 0.023476 | 0.023476 | 0.0 | 4.03 Comm | 0.016638 | 0.016638 | 0.016638 | 0.0 | 2.86 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.09 Other | | 0.04616 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 678648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678648 -524.76825 -524.76825 228.84235 -93.933358 187.28963 593.17079 -524.76825 0 678700 -524.76895 -524.76895 -1.3250673 13.699546 -10.191635 -7.4831138 -524.76895 0 678800 -524.76898 -524.76898 1.0704159 1.7861989 1.5625459 -0.13749697 -524.76898 0 678900 -524.76898 -524.76898 1.0696274 -0.2067656 2.4231341 0.99251362 -524.76898 0 679000 -524.76898 -524.76898 0.085781786 -0.16827536 0.19129664 0.23432408 -524.76898 0 679100 -524.76898 -524.76898 -6.2304252e-05 -0.014253953 0.010000632 0.0040664081 -524.76898 0 679200 -524.76898 -524.76898 -1.5515271e-06 -3.3278744e-06 -6.3955578e-06 5.068851e-06 -524.76898 0 679266 -524.76898 -524.76898 -2.5077934e-08 -1.2192336e-07 1.7089761e-08 2.95998e-08 -524.76898 0 Loop time of 0.53058 on 1 procs for 618 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 = -524.768250822 -524.768982545 -524.768982545 Force two-norm initial, final = 0.508671 5.78628e-10 Force max component initial, final = 0.470789 1.22606e-10 Final line search alpha, max atom move = 1 1.22606e-10 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45261 | 0.45261 | 0.45261 | 0.0 | 85.31 Neigh | 0.020271 | 0.020271 | 0.020271 | 0.0 | 3.82 Comm | 0.015096 | 0.015096 | 0.015096 | 0.0 | 2.85 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 0.08 Other | | 0.0421 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 679266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679266 -524.74667 -524.74667 183.80247 -71.990158 101.34079 522.05677 -524.74667 0 679300 -524.74709 -524.74709 16.778176 10.989523 2.9591835 36.385822 -524.74709 0 679400 -524.74714 -524.74714 -1.9627018 -1.1986303 -1.1850646 -3.5044106 -524.74714 0 679500 -524.74714 -524.74714 -1.0644651 -1.3398178 -1.0674612 -0.78611636 -524.74714 0 679600 -524.74714 -524.74714 -1.1078922 -1.4022611 -0.94949833 -0.97191706 -524.74714 0 679700 -524.74714 -524.74714 0.0038107575 0.048322148 -0.0021172361 -0.034772639 -524.74714 0 679724 -524.74714 -524.74714 -0.0015462595 -0.00094696108 -0.0019400987 -0.0017517188 -524.74714 0 Loop time of 0.394121 on 1 procs for 458 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 = -524.746670988 -524.74714144 -524.74714144 Force two-norm initial, final = 0.430647 2.66321e-06 Force max component initial, final = 0.414413 1.54031e-06 Final line search alpha, max atom move = 1 1.54031e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33423 | 0.33423 | 0.33423 | 0.0 | 84.80 Neigh | 0.016988 | 0.016988 | 0.016988 | 0.0 | 4.31 Comm | 0.011379 | 0.011379 | 0.011379 | 0.0 | 2.89 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00030351 | 0.00030351 | 0.00030351 | 0.0 | 0.08 Other | | 0.03116 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 679724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679724 -524.73456 -524.73456 189.39978 57.61575 26.578883 484.00472 -524.73456 0 679800 -524.7349 -524.7349 6.8995201 -4.1969341 -4.8617878 29.757282 -524.7349 0 679900 -524.73491 -524.73491 -0.11574002 -0.47696915 0.30257344 -0.17282437 -524.73491 0 680000 -524.73491 -524.73491 -0.082938115 -0.088917306 0.096254233 -0.25615127 -524.73491 0 680007 -524.73491 -524.73491 -0.00045664017 -0.044965205 0.012553637 0.031041648 -524.73491 0 Loop time of 0.244622 on 1 procs for 283 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.734563333 -524.734911862 -524.734911862 Force two-norm initial, final = 0.389957 4.52228e-05 Force max component initial, final = 0.38426 3.57034e-05 Final line search alpha, max atom move = 1 3.57034e-05 Iterations, force evaluations = 283 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20555 | 0.20555 | 0.20555 | 0.0 | 84.03 Neigh | 0.012415 | 0.012415 | 0.012415 | 0.0 | 5.08 Comm | 0.0071824 | 0.0071824 | 0.0071824 | 0.0 | 2.94 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.01 Modify | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.09 Other | | 0.01923 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 680007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680007 -524.7322 -524.7322 194.69649 174.7215 -44.008971 453.37694 -524.7322 0 680100 -524.73249 -524.73249 -3.1015104 -6.5371595 7.1159545 -9.8833261 -524.73249 0 680200 -524.73249 -524.73249 0.69610044 1.7501116 0.39158633 -0.053396569 -524.73249 0 680300 -524.73249 -524.73249 -0.058392197 0.023358154 -0.14371218 -0.054822563 -524.73249 0 680400 -524.73249 -524.73249 -5.7093487e-06 -2.1859238e-05 -2.423232e-06 7.1544238e-06 -524.73249 0 680423 -524.73249 -524.73249 -1.4737032e-07 1.0425532e-06 -5.9639523e-06 4.4792882e-06 -524.73249 0 Loop time of 0.357002 on 1 procs for 416 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.732197549 -524.732492833 -524.732492833 Force two-norm initial, final = 0.389773 7.46782e-08 Force max component initial, final = 0.359995 1.81297e-08 Final line search alpha, max atom move = 1 1.81297e-08 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30181 | 0.30181 | 0.30181 | 0.0 | 84.54 Neigh | 0.016239 | 0.016239 | 0.016239 | 0.0 | 4.55 Comm | 0.010401 | 0.010401 | 0.010401 | 0.0 | 2.91 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.01 Modify | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.09 Other | | 0.02819 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 680423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680423 -524.74011 -524.74011 96.954804 59.43448 -127.44204 358.87197 -524.74011 0 680500 -524.74034 -524.74034 -7.6388501 -2.7882956 -4.0271511 -16.101104 -524.74034 0 680600 -524.74034 -524.74034 0.15977132 0.51628961 0.23968041 -0.27665607 -524.74034 0 680700 -524.74034 -524.74034 -0.1679639 -0.23981573 0.20462198 -0.46869794 -524.74034 0 680800 -524.74034 -524.74034 0.028056044 0.075935781 0.043043183 -0.034810831 -524.74034 0 680894 -524.74034 -524.74034 -0.011547382 -0.014683766 -0.013529911 -0.0064284679 -524.74034 0 Loop time of 0.400868 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 = -524.740106483 -524.740344219 -524.740344219 Force two-norm initial, final = 0.313418 2.05954e-05 Force max component initial, final = 0.284997 1.16618e-05 Final line search alpha, max atom move = 1 1.16618e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34274 | 0.34274 | 0.34274 | 0.0 | 85.50 Neigh | 0.01334 | 0.01334 | 0.01334 | 0.0 | 3.33 Comm | 0.011625 | 0.011625 | 0.011625 | 0.0 | 2.90 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.01 Modify | 0.00032568 | 0.00032568 | 0.00032568 | 0.0 | 0.08 Other | | 0.03278 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 680894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680894 -524.76194 -524.76194 -105.08658 -250.68057 -233.94602 169.36685 -524.76194 0 680900 -524.76229 -524.76229 6.6903001 18.949497 18.005858 -16.884455 -524.76229 0 681000 -524.76231 -524.76231 0.51868087 -0.4860446 0.25370827 1.7883789 -524.76231 0 681100 -524.76231 -524.76231 -0.3439626 1.2302045 -0.38507324 -1.8770191 -524.76231 0 681200 -524.76231 -524.76231 -0.14186895 0.56823335 -0.48369485 -0.51014534 -524.76231 0 681300 -524.76231 -524.76231 0.025095598 0.029669543 0.014025061 0.03159219 -524.76231 0 681400 -524.76231 -524.76231 0.00015919359 -0.00098576668 0.00069558974 0.00076775773 -524.76231 0 681463 -524.76231 -524.76231 -4.5114269e-05 2.9676113e-05 -0.00023976859 7.4749671e-05 -524.76231 0 Loop time of 0.473556 on 1 procs for 569 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.761939132 -524.762307881 -524.762307881 Force two-norm initial, final = 0.323508 2.01428e-07 Force max component initial, final = 0.199093 1.90423e-07 Final line search alpha, max atom move = 1 1.90423e-07 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41262 | 0.41262 | 0.41262 | 0.0 | 87.13 Neigh | 0.007865 | 0.007865 | 0.007865 | 0.0 | 1.66 Comm | 0.013288 | 0.013288 | 0.013288 | 0.0 | 2.81 Output | 7.2479e-05 | 7.2479e-05 | 7.2479e-05 | 0.0 | 0.02 Modify | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.10 Other | | 0.03926 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 681463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681463 -524.7991 -524.7991 -180.76167 -240.53345 -314.91598 13.164427 -524.7991 0 681500 -524.79965 -524.79965 -1.4047769 -8.4552743 -8.2894747 12.530418 -524.79965 0 681600 -524.79965 -524.79965 0.544638 0.53941249 0.46331455 0.63118698 -524.79965 0 681700 -524.79965 -524.79965 0.028791159 -0.28630836 0.18829811 0.18438373 -524.79965 0 681800 -524.79965 -524.79965 0.045659546 0.05105547 0.0097125103 0.076210658 -524.79965 0 681843 -524.79965 -524.79965 0.011162083 -0.023133375 -0.043191603 0.099811228 -524.79965 0 Loop time of 0.315773 on 1 procs for 380 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.799103758 -524.799654826 -524.799654826 Force two-norm initial, final = 0.341763 8.91632e-05 Force max component initial, final = 0.250091 7.92535e-05 Final line search alpha, max atom move = 1 7.92535e-05 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27637 | 0.27637 | 0.27637 | 0.0 | 87.52 Neigh | 0.0039272 | 0.0039272 | 0.0039272 | 0.0 | 1.24 Comm | 0.0088456 | 0.0088456 | 0.0088456 | 0.0 | 2.80 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.02 Modify | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.10 Other | | 0.02627 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 681843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681843 -524.84451 -524.84451 -140.09114 25.196748 -359.45114 -86.019031 -524.84451 0 681900 -524.84502 -524.84502 -7.7955802 -14.666022 8.0131252 -16.733844 -524.84502 0 682000 -524.84502 -524.84502 1.0606688 1.4394754 1.3281725 0.41435848 -524.84502 0 682074 -524.84502 -524.84502 0.046761665 0.003943907 0.046934394 0.089406695 -524.84502 0 Loop time of 0.197902 on 1 procs for 231 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 = -524.844505903 -524.845023589 -524.845023589 Force two-norm initial, final = 0.319341 0.00013524 Force max component initial, final = 0.285422 7.09878e-05 Final line search alpha, max atom move = 1 7.09878e-05 Iterations, force evaluations = 231 462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16888 | 0.16888 | 0.16888 | 0.0 | 85.33 Neigh | 0.0072756 | 0.0072756 | 0.0072756 | 0.0 | 3.68 Comm | 0.005676 | 0.005676 | 0.005676 | 0.0 | 2.87 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.01 Modify | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.08 Other | | 0.01589 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 682074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682074 -524.88658 -524.88658 -91.747837 254.37177 -384.75729 -144.85799 -524.88658 0 682100 -524.88696 -524.88696 -20.250246 -0.96178358 14.886458 -74.675413 -524.88696 0 682200 -524.88697 -524.88697 -0.035302035 -0.017862617 0.053415797 -0.14145928 -524.88697 0 682300 -524.88697 -524.88697 0.017437944 0.010116592 0.011044735 0.031152503 -524.88697 0 682400 -524.88697 -524.88697 0.0070726892 0.0081296885 0.015546316 -0.0024579365 -524.88697 0 682409 -524.88697 -524.88697 -0.00055282284 -0.0014677523 0.0010913967 -0.0012821129 -524.88697 0 Loop time of 0.278364 on 1 procs for 335 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 = -524.886579373 -524.886965969 -524.886965969 Force two-norm initial, final = 0.396506 3.87472e-06 Force max component initial, final = 0.305485 1.16511e-06 Final line search alpha, max atom move = 1 1.16511e-06 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24288 | 0.24288 | 0.24288 | 0.0 | 87.25 Neigh | 0.0046332 | 0.0046332 | 0.0046332 | 0.0 | 1.66 Comm | 0.0077431 | 0.0077431 | 0.0077431 | 0.0 | 2.78 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.10 Other | | 0.02278 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 682409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682409 -524.91391 -524.91391 -47.535061 377.93943 -390.70406 -129.84056 -524.91391 0 682500 -524.9141 -524.9141 0.47974462 2.7100397 -5.1116866 3.8408808 -524.9141 0 682600 -524.9141 -524.9141 -0.61472523 -0.24460759 -0.78641908 -0.81314903 -524.9141 0 682700 -524.9141 -524.9141 -0.13820605 0.30246843 -0.26747172 -0.44961486 -524.9141 0 682800 -524.9141 -524.9141 0.027855322 0.026768799 0.016143915 0.040653254 -524.9141 0 682900 -524.9141 -524.9141 -0.00098312628 -0.0012776957 -0.00077210967 -0.00089957348 -524.9141 0 682935 -524.9141 -524.9141 -1.7636069e-05 7.2816113e-05 -2.1497414e-05 -0.00010422691 -524.9141 0 Loop time of 0.437145 on 1 procs for 526 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.913908154 -524.914103851 -524.914103851 Force two-norm initial, final = 0.44773 1.07667e-07 Force max component initial, final = 0.310185 8.2748e-08 Final line search alpha, max atom move = 1 8.2748e-08 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3809 | 0.3809 | 0.3809 | 0.0 | 87.13 Neigh | 0.0078249 | 0.0078249 | 0.0078249 | 0.0 | 1.79 Comm | 0.012199 | 0.012199 | 0.012199 | 0.0 | 2.79 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.01 Modify | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.09 Other | | 0.03578 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 682935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682935 -524.91685 -524.91685 2.1813061 411.32642 -373.04863 -31.733865 -524.91685 0 683000 -524.91691 -524.91691 -0.72646789 -0.10669356 -2.5291282 0.45641815 -524.91691 0 683100 -524.91691 -524.91691 -0.041769768 -0.0017492219 -0.15060559 0.027045507 -524.91691 0 683200 -524.91691 -524.91691 -0.022779565 -0.037075222 -0.05747614 0.026212667 -524.91691 0 683300 -524.91691 -524.91691 -2.2324392e-05 -0.00031416212 0.00023489982 1.2289118e-05 -524.91691 0 683306 -524.91691 -524.91691 0.00034649135 0.0008498976 -0.00017782574 0.00036740218 -524.91691 0 Loop time of 0.304661 on 1 procs for 371 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.91685131 -524.916912385 -524.916912385 Force two-norm initial, final = 0.441592 1.16983e-06 Force max component initial, final = 0.326545 6.74588e-07 Final line search alpha, max atom move = 1 6.74588e-07 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26965 | 0.26965 | 0.26965 | 0.0 | 88.51 Neigh | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 0.25 Comm | 0.0083411 | 0.0083411 | 0.0083411 | 0.0 | 2.74 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.09 Other | | 0.02557 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 2 Dangerous builds = 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 : 683306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683306 -524.88959 -524.88959 47.690278 381.01375 -329.7787 91.835789 -524.88959 0 683400 -524.88977 -524.88977 0.18091357 0.54827308 -2.5771858 2.5716534 -524.88977 0 683500 -524.88977 -524.88977 -0.28740381 -0.22588084 -0.2450533 -0.3912773 -524.88977 0 683600 -524.88977 -524.88977 0.0073718404 -0.0044436986 0.10155099 -0.074991766 -524.88977 0 683664 -524.88977 -524.88977 -3.1243208e-05 0.0013193947 -0.0017649291 0.00035180481 -524.88977 0 Loop time of 0.294739 on 1 procs for 358 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 = -524.889588685 -524.889769595 -524.889769595 Force two-norm initial, final = 0.411297 5.4899e-06 Force max component initial, final = 0.30248 1.40143e-06 Final line search alpha, max atom move = 1 1.40143e-06 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25736 | 0.25736 | 0.25736 | 0.0 | 87.32 Neigh | 0.0045226 | 0.0045226 | 0.0045226 | 0.0 | 1.53 Comm | 0.0082598 | 0.0082598 | 0.0082598 | 0.0 | 2.80 Output | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.01 Modify | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.09 Other | | 0.02429 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 683664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683664 -524.83088 -524.83088 96.774279 326.57533 -258.70411 222.45162 -524.83088 0 683700 -524.83157 -524.83157 16.341893 15.921104 20.652644 12.45193 -524.83157 0 683800 -524.83159 -524.83159 0.55451822 1.627333 0.77024038 -0.73401866 -524.83159 0 683900 -524.83159 -524.83159 -0.6456382 0.97950284 -0.75410552 -2.1623119 -524.83159 0 684000 -524.83159 -524.83159 -0.26992814 -0.1073387 -0.20076707 -0.50167865 -524.83159 0 684043 -524.83159 -524.83159 0.01099333 0.0081586829 0.0050443833 0.019776925 -524.83159 0 Loop time of 0.325548 on 1 procs for 379 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.830875843 -524.83159084 -524.83159084 Force two-norm initial, final = 0.398811 3.64697e-05 Force max component initial, final = 0.259273 1.57011e-05 Final line search alpha, max atom move = 1 1.57011e-05 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27298 | 0.27298 | 0.27298 | 0.0 | 83.85 Neigh | 0.016695 | 0.016695 | 0.016695 | 0.0 | 5.13 Comm | 0.0098009 | 0.0098009 | 0.0098009 | 0.0 | 3.01 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.09 Other | | 0.02574 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 684043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684043 -524.74364 -524.74364 169.24914 286.07338 -158.72978 380.40383 -524.74364 0 684100 -524.74538 -524.74538 -33.574536 -13.273418 -55.720174 -31.730017 -524.74538 0 684200 -524.74543 -524.74543 -1.3050614 -0.77240921 -2.4710013 -0.67177364 -524.74543 0 684300 -524.74543 -524.74543 0.069566856 -0.031694619 0.1639477 0.076447485 -524.74543 0 684345 -524.74543 -524.74543 -0.00015886528 0.0015675499 0.013125562 -0.015169707 -524.74543 0 Loop time of 0.274297 on 1 procs for 302 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 = -524.743644311 -524.745433148 -524.745433148 Force two-norm initial, final = 0.451857 3.82349e-05 Force max component initial, final = 0.302036 1.20446e-05 Final line search alpha, max atom move = 1 1.20446e-05 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22085 | 0.22085 | 0.22085 | 0.0 | 80.52 Neigh | 0.02312 | 0.02312 | 0.02312 | 0.0 | 8.43 Comm | 0.0086424 | 0.0086424 | 0.0086424 | 0.0 | 3.15 Output | 5.2452e-05 | 5.2452e-05 | 5.2452e-05 | 0.0 | 0.02 Modify | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.09 Other | | 0.02139 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 684345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684345 -524.6347 -524.6347 268.6295 267.46814 -43.277156 581.69752 -524.6347 0 684400 -524.63803 -524.63803 -5.9279277 -20.555572 -21.952139 24.723928 -524.63803 0 684500 -524.63809 -524.63809 -2.0069552 -8.3778824 0.71511607 1.6419008 -524.63809 0 684600 -524.6381 -524.6381 -1.2534988 -0.56526914 -1.2422345 -1.9529927 -524.6381 0 684700 -524.6381 -524.6381 0.50351518 0.42199695 0.7548226 0.333726 -524.6381 0 684800 -524.6381 -524.6381 0.35639011 0.46784724 0.14393761 0.45738548 -524.6381 0 684900 -524.6381 -524.6381 0.099618451 0.078268058 0.10511184 0.11547545 -524.6381 0 684919 -524.6381 -524.6381 -0.00099658974 -0.0015544782 -0.0015075678 7.2276795e-05 -524.6381 0 Loop time of 0.492154 on 1 procs for 574 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.634696677 -524.638095664 -524.638095664 Force two-norm initial, final = 0.584466 1.12775e-05 Force max component initial, final = 0.461944 3.17748e-06 Final line search alpha, max atom move = 1 3.17748e-06 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41404 | 0.41404 | 0.41404 | 0.0 | 84.13 Neigh | 0.023143 | 0.023143 | 0.023143 | 0.0 | 4.70 Comm | 0.014716 | 0.014716 | 0.014716 | 0.0 | 2.99 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.02 Modify | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.09 Other | | 0.03973 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 684919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684919 -524.51288 -524.51288 323.68025 185.43499 24.516021 761.08973 -524.51288 0 685000 -524.51778 -524.51778 4.1278852 -36.408078 23.135053 25.65668 -524.51778 0 685100 -524.51785 -524.51785 -11.543018 -14.545257 -14.457018 -5.6267807 -524.51785 0 685200 -524.51785 -524.51785 -1.3535882 -3.3858706 -1.1009586 0.42606464 -524.51785 0 685300 -524.51785 -524.51785 0.0041607229 0.016719254 0.0026270976 -0.0068641834 -524.51785 0 685355 -524.51785 -524.51785 -0.0030291217 -0.0035826911 -0.0021702956 -0.0033343783 -524.51785 0 Loop time of 0.413307 on 1 procs for 436 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.512877994 -524.517851642 -524.517851642 Force two-norm initial, final = 0.708133 5.82343e-06 Force max component initial, final = 0.604583 2.84705e-06 Final line search alpha, max atom move = 1 2.84705e-06 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31588 | 0.31588 | 0.31588 | 0.0 | 76.43 Neigh | 0.053145 | 0.053145 | 0.053145 | 0.0 | 12.86 Comm | 0.013809 | 0.013809 | 0.013809 | 0.0 | 3.34 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.01 Modify | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.08 Other | | 0.03009 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 139 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 : 685355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685355 -524.38499 -524.38499 331.51835 43.581275 60.160403 890.81337 -524.38499 0 685400 -524.39064 -524.39064 -5.5990859 -16.669962 54.045947 -54.173242 -524.39064 0 685500 -524.39087 -524.39087 -8.8070316 -21.596194 -25.67138 20.846479 -524.39087 0 685600 -524.39088 -524.39088 0.28041733 -0.025246338 0.42968845 0.43680988 -524.39088 0 685700 -524.39088 -524.39088 0.21727238 0.37046462 0.15370999 0.12764252 -524.39088 0 685753 -524.39088 -524.39088 0.001229472 -0.0054125691 -0.015718981 0.024819966 -524.39088 0 Loop time of 0.368985 on 1 procs for 398 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.384987384 -524.390876517 -524.390876517 Force two-norm initial, final = 0.796982 4.9002e-05 Force max component initial, final = 0.70789 1.97231e-05 Final line search alpha, max atom move = 1 1.97231e-05 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28809 | 0.28809 | 0.28809 | 0.0 | 78.08 Neigh | 0.041295 | 0.041295 | 0.041295 | 0.0 | 11.19 Comm | 0.011989 | 0.011989 | 0.011989 | 0.0 | 3.25 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.01 Modify | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.08 Other | | 0.02727 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 108 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 685753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685753 -524.25628 -524.25628 261.67754 -157.7764 43.019285 899.78972 -524.25628 0 685800 -524.26223 -524.26223 -12.171711 -25.922787 -2.0118873 -8.5804587 -524.26223 0 685900 -524.26247 -524.26247 -3.6080766 -8.0033499 0.43435849 -3.2552385 -524.26247 0 686000 -524.26247 -524.26247 0.020885125 -0.33290326 2.0347459 -1.6391872 -524.26247 0 686100 -524.26247 -524.26247 0.0020839975 0.0017636286 0.01387368 -0.0093853161 -524.26247 0 686164 -524.26247 -524.26247 1.1711121e-05 2.1085961e-05 1.0937713e-05 3.1096893e-06 -524.26247 0 Loop time of 0.360715 on 1 procs for 411 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.256276671 -524.262466627 -524.262466627 Force two-norm initial, final = 0.811971 7.57975e-08 Force max component initial, final = 0.715321 1.72936e-08 Final line search alpha, max atom move = 1 1.72936e-08 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29834 | 0.29834 | 0.29834 | 0.0 | 82.71 Neigh | 0.023032 | 0.023032 | 0.023032 | 0.0 | 6.39 Comm | 0.010849 | 0.010849 | 0.010849 | 0.0 | 3.01 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.09 Other | | 0.02813 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 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 : 686164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686164 -524.12959 -524.12959 240.96249 -269.00954 78.716825 913.18019 -524.12959 0 686200 -524.13505 -524.13505 -46.574617 -15.807922 31.713957 -155.62989 -524.13505 0 686300 -524.13546 -524.13546 -8.6600586 5.0348456 -14.082596 -16.932426 -524.13546 0 686400 -524.13546 -524.13546 -0.50027202 -0.82842542 -0.61812691 -0.054263723 -524.13546 0 686500 -524.13546 -524.13546 -0.08717577 -0.14034085 -0.10817447 -0.013011987 -524.13546 0 686600 -524.13546 -524.13546 0.00082733474 -0.049094066 0.00039443779 0.051181633 -524.13546 0 686700 -524.13546 -524.13546 -2.1159994e-05 3.8732475e-05 -2.8152486e-05 -7.4059971e-05 -524.13546 0 686723 -524.13546 -524.13546 -5.5075294e-05 -5.2848485e-05 -6.3893815e-05 -4.8483582e-05 -524.13546 0 Loop time of 0.501616 on 1 procs for 559 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.12958549 -524.135461223 -524.135461223 Force two-norm initial, final = 0.835447 7.82691e-08 Force max component initial, final = 0.726269 5.08309e-08 Final line search alpha, max atom move = 1 5.08309e-08 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41512 | 0.41512 | 0.41512 | 0.0 | 82.76 Neigh | 0.03203 | 0.03203 | 0.03203 | 0.0 | 6.39 Comm | 0.015011 | 0.015011 | 0.015011 | 0.0 | 2.99 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.02 Modify | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.08 Other | | 0.03895 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 82 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 : 686723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686723 -524.15637 -524.15637 11.356617 9.4018578 161.31462 -136.64662 -524.15637 0 686800 -524.15645 -524.15645 -8.0806161 -0.67795526 -10.509336 -13.054557 -524.15645 0 686900 -524.15645 -524.15645 -0.78626148 -0.95983802 -1.1704992 -0.22844719 -524.15645 0 687000 -524.15645 -524.15645 -0.84326657 -1.4278859 -1.1196986 0.017784825 -524.15645 0 687100 -524.15645 -524.15645 0.01662691 -0.024537606 0.035599936 0.038818401 -524.15645 0 687200 -524.15645 -524.15645 0.010321508 0.013004767 0.0047088724 0.013250884 -524.15645 0 687201 -524.15645 -524.15645 -0.0012523062 0.00040802233 -0.0047866463 0.00062170537 -524.15645 0 Loop time of 0.405529 on 1 procs for 478 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 = -524.156371095 -524.156453837 -524.156453837 Force two-norm initial, final = 0.171826 4.56815e-06 Force max component initial, final = 0.128348 3.80813e-06 Final line search alpha, max atom move = 1 3.80813e-06 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35005 | 0.35005 | 0.35005 | 0.0 | 86.32 Neigh | 0.011321 | 0.011321 | 0.011321 | 0.0 | 2.79 Comm | 0.011338 | 0.011338 | 0.011338 | 0.0 | 2.80 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.0003624 | 0.0003624 | 0.0003624 | 0.0 | 0.09 Other | | 0.0324 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 29 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 687201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687201 -524.03201 -524.03201 231.27435 -249.13597 54.460433 888.49858 -524.03201 0 687300 -524.03712 -524.03712 -13.302178 16.580305 -65.020059 8.5332191 -524.03712 0 687400 -524.03718 -524.03718 -0.06224671 1.2646055 -1.87784 0.42649432 -524.03718 0 687500 -524.03718 -524.03718 -0.043294309 -0.47851892 -0.27558796 0.62422395 -524.03718 0 687600 -524.03718 -524.03718 0.0074956935 0.029563665 -0.013855588 0.0067790029 -524.03718 0 687601 -524.03718 -524.03718 -0.0085397515 -0.0043602105 -0.011718565 -0.0095404793 -524.03718 0 Loop time of 0.370753 on 1 procs for 400 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 = -524.032014468 -524.037181418 -524.037181418 Force two-norm initial, final = 0.802939 1.33002e-05 Force max component initial, final = 0.706906 9.32636e-06 Final line search alpha, max atom move = 1 9.32636e-06 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29485 | 0.29485 | 0.29485 | 0.0 | 79.53 Neigh | 0.037288 | 0.037288 | 0.037288 | 0.0 | 10.06 Comm | 0.011339 | 0.011339 | 0.011339 | 0.0 | 3.06 Output | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.01 Modify | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.08 Other | | 0.02693 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 687601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687601 -523.92278 -523.92278 230.68889 -179.34374 41.604663 829.80575 -523.92278 0 687700 -523.92723 -523.92723 10.764835 12.706493 6.6143723 12.97364 -523.92723 0 687800 -523.92726 -523.92726 -0.63276441 2.5619238 0.62366506 -5.083882 -523.92726 0 687900 -523.92726 -523.92726 -0.71274737 -0.72060434 -1.048286 -0.36935174 -523.92726 0 688000 -523.92726 -523.92726 0.19028002 0.069628296 0.59957614 -0.098364385 -523.92726 0 688064 -523.92726 -523.92726 0.011805389 0.015458118 0.0088927086 0.011065342 -523.92726 0 Loop time of 0.409137 on 1 procs for 463 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.922781361 -523.927261275 -523.927261275 Force two-norm initial, final = 0.737678 1.89815e-05 Force max component initial, final = 0.66046 1.23094e-05 Final line search alpha, max atom move = 1 1.23094e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33882 | 0.33882 | 0.33882 | 0.0 | 82.81 Neigh | 0.02722 | 0.02722 | 0.02722 | 0.0 | 6.65 Comm | 0.011931 | 0.011931 | 0.011931 | 0.0 | 2.92 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.09 Other | | 0.03077 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 688064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688064 -523.82727 -523.82727 263.61748 -46.778978 68.091326 769.5401 -523.82727 0 688100 -523.83086 -523.83086 85.381605 76.79305 173.55136 5.8004022 -523.83086 0 688200 -523.83113 -523.83113 1.7593095 6.8546359 -2.1168955 0.54018817 -523.83113 0 688300 -523.83114 -523.83114 1.3120021 -0.30308113 0.32864142 3.9104462 -523.83114 0 688400 -523.83114 -523.83114 -0.1786881 1.3218135 -2.985148 1.1272702 -523.83114 0 688457 -523.83114 -523.83114 0.020554995 0.017155496 0.011116807 0.033392682 -523.83114 0 Loop time of 0.359321 on 1 procs for 393 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.827265814 -523.831136687 -523.831136687 Force two-norm initial, final = 0.670544 5.3425e-05 Force max component initial, final = 0.612728 2.65881e-05 Final line search alpha, max atom move = 1 2.65881e-05 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28817 | 0.28817 | 0.28817 | 0.0 | 80.20 Neigh | 0.033374 | 0.033374 | 0.033374 | 0.0 | 9.29 Comm | 0.010913 | 0.010913 | 0.010913 | 0.0 | 3.04 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.08 Other | | 0.02653 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 85 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 688457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688457 -523.75025 -523.75025 325.08518 151.97505 108.95845 714.32204 -523.75025 0 688500 -523.7533 -523.7533 -61.831977 -195.98465 -103.26059 113.74931 -523.7533 0 688600 -523.75362 -523.75362 1.3754597 0.46927521 12.106376 -8.4492719 -523.75362 0 688700 -523.75362 -523.75362 0.62962721 -1.8838898 0.297691 3.4750805 -523.75362 0 688800 -523.75362 -523.75362 -0.21623196 -0.18017306 -0.28885588 -0.17966696 -523.75362 0 688900 -523.75362 -523.75362 -0.0030616416 0.0051936859 -0.054231904 0.039853293 -523.75362 0 689000 -523.75362 -523.75362 -0.00016933263 -0.00026193751 -0.00014224118 -0.00010381922 -523.75362 0 689100 -523.75362 -523.75362 -3.5191159e-06 -4.4961288e-06 -4.6752614e-06 -1.3859574e-06 -523.75362 0 689122 -523.75362 -523.75362 -6.9472808e-06 -6.7707566e-06 -6.5159388e-06 -7.555147e-06 -523.75362 0 Loop time of 0.584204 on 1 procs for 665 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.750254483 -523.753621807 -523.753621807 Force two-norm initial, final = 0.632977 9.64695e-09 Force max component initial, final = 0.568998 6.01849e-09 Final line search alpha, max atom move = 1 6.01849e-09 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48701 | 0.48701 | 0.48701 | 0.0 | 83.36 Neigh | 0.034583 | 0.034583 | 0.034583 | 0.0 | 5.92 Comm | 0.017069 | 0.017069 | 0.017069 | 0.0 | 2.92 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.01 Modify | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.09 Other | | 0.04496 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 689122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689122 -523.69623 -523.69623 376.89883 344.1586 140.51953 646.01837 -523.69623 0 689200 -523.69896 -523.69896 -69.202838 14.583602 -145.38974 -76.802377 -523.69896 0 689300 -523.699 -523.699 8.8855589 9.1303882 16.751682 0.77460651 -523.699 0 689400 -523.69901 -523.69901 -1.4189803 -1.7947433 -0.1937578 -2.2684399 -523.69901 0 689500 -523.69902 -523.69902 0.27549728 0.31545029 -0.034451335 0.5454929 -523.69902 0 689600 -523.69902 -523.69902 -0.08624234 -0.1106885 -0.053190678 -0.094847845 -523.69902 0 689678 -523.69902 -523.69902 0.00089560192 0.00095660769 -0.0013648139 0.003095012 -523.69902 0 Loop time of 0.499136 on 1 procs for 556 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.696227275 -523.69901524 -523.69901524 Force two-norm initial, final = 0.626109 2.81681e-06 Force max component initial, final = 0.514833 2.4668e-06 Final line search alpha, max atom move = 1 2.4668e-06 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40633 | 0.40633 | 0.40633 | 0.0 | 81.41 Neigh | 0.040445 | 0.040445 | 0.040445 | 0.0 | 8.10 Comm | 0.014873 | 0.014873 | 0.014873 | 0.0 | 2.98 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.01 Modify | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.08 Other | | 0.03703 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 104 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 689678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689678 -523.66556 -523.66556 289.93886 247.48761 142.71876 479.61019 -523.66556 0 689700 -523.66676 -523.66676 15.259814 2.6277675 16.689302 26.462373 -523.66676 0 689800 -523.66706 -523.66706 -5.9293204 -10.127599 20.420926 -28.081288 -523.66706 0 689900 -523.66708 -523.66708 4.6388615 1.8708486 5.7851523 6.2605836 -523.66708 0 690000 -523.66708 -523.66708 -1.8502096 -4.7537385 2.0792043 -2.8760946 -523.66708 0 690100 -523.66708 -523.66708 0.028967033 0.18219163 -0.032429945 -0.062860589 -523.66708 0 690200 -523.66708 -523.66708 0.04442177 0.039436933 0.080871383 0.012956994 -523.66708 0 690300 -523.66708 -523.66708 0.0059649736 -0.041561699 0.03442934 0.02502728 -523.66708 0 690356 -523.66708 -523.66708 -0.028347984 0.0031693998 -0.021046669 -0.067166682 -523.66708 0 Loop time of 0.594287 on 1 procs for 678 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 = -523.66555538 -523.667079934 -523.667079934 Force two-norm initial, final = 0.465723 6.12937e-05 Force max component initial, final = 0.382412 5.35586e-05 Final line search alpha, max atom move = 1 5.35586e-05 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49637 | 0.49637 | 0.49637 | 0.0 | 83.52 Neigh | 0.035047 | 0.035047 | 0.035047 | 0.0 | 5.90 Comm | 0.017163 | 0.017163 | 0.017163 | 0.0 | 2.89 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.01 Modify | 0.00049663 | 0.00049663 | 0.00049663 | 0.0 | 0.08 Other | | 0.04512 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 690356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690356 -523.65094 -523.65094 128.51086 30.237789 91.531367 263.76343 -523.65094 0 690400 -523.65132 -523.65132 -2.8458041 -19.48731 1.7290027 9.2208948 -523.65132 0 690500 -523.65138 -523.65138 6.9496903 5.5036451 3.9211702 11.424256 -523.65138 0 690600 -523.65138 -523.65138 -0.22307894 -0.11851167 -0.26676345 -0.28396169 -523.65138 0 690644 -523.65138 -523.65138 -0.019309641 -0.015396344 -0.011611739 -0.030920841 -523.65138 0 Loop time of 0.262054 on 1 procs for 288 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 = -523.650943518 -523.651379817 -523.651379817 Force two-norm initial, final = 0.233952 4.17208e-05 Force max component initial, final = 0.210393 2.46645e-05 Final line search alpha, max atom move = 1 2.46645e-05 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21064 | 0.21064 | 0.21064 | 0.0 | 80.38 Neigh | 0.02406 | 0.02406 | 0.02406 | 0.0 | 9.18 Comm | 0.0079308 | 0.0079308 | 0.0079308 | 0.0 | 3.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.01 Modify | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.08 Other | | 0.01918 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 690644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690644 -523.64879 -523.64879 38.255821 31.673309 -3.913822 87.007978 -523.64879 0 690700 -523.64881 -523.64881 -0.52231878 0.68115212 4.7680637 -7.0161721 -523.64881 0 690800 -523.64882 -523.64882 2.1741141 -0.065463164 4.1726085 2.4151969 -523.64882 0 690900 -523.64882 -523.64882 -0.74380563 -2.9718915 -0.57310298 1.3135776 -523.64882 0 691000 -523.64882 -523.64882 1.2285649 0.71426336 0.090815134 2.8806161 -523.64882 0 691100 -523.64882 -523.64882 0.042466248 0.014427907 0.12842621 -0.015455373 -523.64882 0 691200 -523.64882 -523.64882 0.13552143 0.24821097 0.10634488 0.052008441 -523.64882 0 691280 -523.64882 -523.64882 0.0087429962 -0.035324382 0.016288833 0.045264537 -523.64882 0 Loop time of 0.53195 on 1 procs for 636 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.648785629 -523.648818249 -523.648818249 Force two-norm initial, final = 0.0753394 5.53345e-05 Force max component initial, final = 0.0694169 3.6113e-05 Final line search alpha, max atom move = 1 3.6113e-05 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46984 | 0.46984 | 0.46984 | 0.0 | 88.32 Neigh | 0.0055132 | 0.0055132 | 0.0055132 | 0.0 | 1.04 Comm | 0.014004 | 0.014004 | 0.014004 | 0.0 | 2.63 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00045753 | 0.00045753 | 0.00045753 | 0.0 | 0.09 Other | | 0.04206 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 691280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691280 -523.65878 -523.65878 -63.392089 33.547321 -101.14444 -122.57915 -523.65878 0 691300 -523.65887 -523.65887 4.2745062 9.4374997 6.5168021 -3.1307833 -523.65887 0 691400 -523.65891 -523.65891 0.23252127 0.27357829 0.33395383 0.09003168 -523.65891 0 691500 -523.65891 -523.65891 0.021131748 -0.12608499 -0.091790686 0.28127092 -523.65891 0 691574 -523.65891 -523.65891 -0.0207544 0.01274839 -0.013767903 -0.061243688 -523.65891 0 Loop time of 0.255819 on 1 procs for 294 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.658778672 -523.658910948 -523.658910948 Force two-norm initial, final = 0.135458 5.76023e-05 Force max component initial, final = 0.0978023 4.88641e-05 Final line search alpha, max atom move = 1 4.88641e-05 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21716 | 0.21716 | 0.21716 | 0.0 | 84.89 Neigh | 0.011735 | 0.011735 | 0.011735 | 0.0 | 4.59 Comm | 0.0071602 | 0.0071602 | 0.0071602 | 0.0 | 2.80 Output | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.01 Modify | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.08 Other | | 0.01954 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 691574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691574 -523.6821 -523.6821 -196.62298 -41.870196 -171.97836 -376.02037 -523.6821 0 691600 -523.68282 -523.68282 22.794379 26.920796 -14.061133 55.523473 -523.68282 0 691700 -523.68303 -523.68303 1.7055316 1.8833037 -0.94005244 4.1733434 -523.68303 0 691800 -523.68304 -523.68304 -0.41823614 -0.802905 -0.46393663 0.012133198 -523.68304 0 691900 -523.68304 -523.68304 -0.11625787 -0.039663339 -0.063462863 -0.2456474 -523.68304 0 692000 -523.68304 -523.68304 -0.1158867 0.22434089 -0.2328098 -0.3391912 -523.68304 0 692100 -523.68304 -523.68304 -0.03496672 0.02926529 -0.20665708 0.07249163 -523.68304 0 692200 -523.68304 -523.68304 -0.10199405 -0.070072647 -0.10386335 -0.13204616 -523.68304 0 692300 -523.68304 -523.68304 0.013480931 0.044050204 -0.062749786 0.059142374 -523.68304 0 692382 -523.68304 -523.68304 -2.9715514e-05 -0.00035985818 6.1789586e-05 0.00020892205 -523.68304 0 Loop time of 0.702295 on 1 procs for 808 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.682104393 -523.683036312 -523.683036312 Force two-norm initial, final = 0.34583 5.44339e-07 Force max component initial, final = 0.299982 2.86996e-07 Final line search alpha, max atom move = 1 2.86996e-07 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59773 | 0.59773 | 0.59773 | 0.0 | 85.11 Neigh | 0.030392 | 0.030392 | 0.030392 | 0.0 | 4.33 Comm | 0.019496 | 0.019496 | 0.019496 | 0.0 | 2.78 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.09 Other | | 0.05394 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 692382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692382 -523.72463 -523.72463 -399.54408 -311.79125 -200.02236 -686.81862 -523.72463 0 692400 -523.72657 -523.72657 -403.30406 -288.41552 -484.51719 -436.97946 -523.72657 0 692500 -523.72731 -523.72731 -8.5324339 -0.26673656 -10.093983 -15.236582 -523.72731 0 692600 -523.72735 -523.72735 -0.1219581 -0.25499888 -2.4249558 2.3140803 -523.72735 0 692700 -523.72735 -523.72735 0.48272824 1.1466422 2.424258 -2.1227155 -523.72735 0 692800 -523.72735 -523.72735 0.28076814 0.79119123 -0.082045387 0.13315857 -523.72735 0 692900 -523.72735 -523.72735 -0.031919604 -0.02959638 -0.03285872 -0.033303711 -523.72735 0 692916 -523.72735 -523.72735 0.00076902396 0.0081840926 0.002328244 -0.0082052647 -523.72735 0 Loop time of 0.492289 on 1 procs for 534 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.72462645 -523.72734975 -523.72734975 Force two-norm initial, final = 0.645819 1.0107e-05 Force max component initial, final = 0.547762 6.54329e-06 Final line search alpha, max atom move = 1 6.54329e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39493 | 0.39493 | 0.39493 | 0.0 | 80.22 Neigh | 0.045826 | 0.045826 | 0.045826 | 0.0 | 9.31 Comm | 0.01497 | 0.01497 | 0.01497 | 0.0 | 3.04 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.08 Other | | 0.0361 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 116 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 692916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692916 -523.79222 -523.79222 -434.6478 -257.10517 -184.53868 -862.29955 -523.79222 0 693000 -523.79601 -523.79601 -6.6945157 21.187695 -2.3947914 -38.87645 -523.79601 0 693100 -523.79606 -523.79606 -0.8448104 -1.0684975 -2.5402508 1.0743172 -523.79606 0 693200 -523.79606 -523.79606 0.16781127 -0.70251731 -0.44988304 1.6558342 -523.79606 0 693300 -523.79606 -523.79606 -0.00010742019 -0.020196718 0.029327195 -0.0094527379 -523.79606 0 693379 -523.79606 -523.79606 0.00021311064 0.00020311037 0.00022200114 0.00021422041 -523.79606 0 Loop time of 0.421413 on 1 procs for 463 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 = -523.792220382 -523.796063106 -523.796063106 Force two-norm initial, final = 0.764684 3.13346e-07 Force max component initial, final = 0.687351 1.7687e-07 Final line search alpha, max atom move = 1 1.7687e-07 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34386 | 0.34386 | 0.34386 | 0.0 | 81.60 Neigh | 0.033215 | 0.033215 | 0.033215 | 0.0 | 7.88 Comm | 0.012609 | 0.012609 | 0.012609 | 0.0 | 2.99 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.01 Modify | 0.00031567 | 0.00031567 | 0.00031567 | 0.0 | 0.07 Other | | 0.03136 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 84 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 693379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693379 -523.88188 -523.88188 -394.03319 -57.926261 -147.51486 -976.65844 -523.88188 0 693400 -523.88557 -523.88557 -11.382763 21.655889 -15.944015 -39.860162 -523.88557 0 693500 -523.88635 -523.88635 0.85423957 3.245907 -0.94062449 0.25743617 -523.88635 0 693600 -523.88635 -523.88635 0.5374625 -0.18630704 1.5317817 0.26691287 -523.88635 0 693700 -523.88635 -523.88635 -1.0893272 -0.6807613 -1.0411363 -1.5460838 -523.88635 0 693800 -523.88635 -523.88635 -0.12187783 -0.25877573 0.53506968 -0.64192745 -523.88635 0 693900 -523.88635 -523.88635 -0.0012987596 0.0019391369 -0.00081066862 -0.005024747 -523.88635 0 694000 -523.88635 -523.88635 -0.00021595863 0.0017276708 0.00013542544 -0.0025109722 -523.88635 0 694044 -523.88635 -523.88635 -0.00016383883 -0.00018484672 0.00060759362 -0.00091426338 -523.88635 0 Loop time of 0.578086 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 = -523.881876455 -523.886354212 -523.886354212 Force two-norm initial, final = 0.828087 9.20754e-07 Force max component initial, final = 0.778085 7.28364e-07 Final line search alpha, max atom move = 1 7.28364e-07 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49333 | 0.49333 | 0.49333 | 0.0 | 85.34 Neigh | 0.022794 | 0.022794 | 0.022794 | 0.0 | 3.94 Comm | 0.016417 | 0.016417 | 0.016417 | 0.0 | 2.84 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.01 Modify | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.08 Other | | 0.04498 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 694044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694044 -523.98825 -523.98825 -370.21892 94.094284 -106.56167 -1098.1894 -523.98825 0 694100 -523.99322 -523.99322 -119.51628 -86.523983 -187.10573 -84.919137 -523.99322 0 694200 -523.99345 -523.99345 -10.150674 -4.6646166 2.7816272 -28.569033 -523.99345 0 694300 -523.99346 -523.99346 2.815921 4.1486618 0.54541041 3.7536909 -523.99346 0 694400 -523.99346 -523.99346 -0.62813598 -0.3033746 -0.97255233 -0.60848102 -523.99346 0 694459 -523.99346 -523.99346 -0.0035975774 -0.0038655856 -0.038329962 0.031402815 -523.99346 0 Loop time of 0.379416 on 1 procs for 415 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 = -523.988251367 -523.993456182 -523.993456182 Force two-norm initial, final = 0.926744 5.00912e-05 Force max component initial, final = 0.874484 3.05104e-05 Final line search alpha, max atom move = 1 3.05104e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31167 | 0.31167 | 0.31167 | 0.0 | 82.15 Neigh | 0.027485 | 0.027485 | 0.027485 | 0.0 | 7.24 Comm | 0.011268 | 0.011268 | 0.011268 | 0.0 | 2.97 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.02 Modify | 0.00033236 | 0.00033236 | 0.00033236 | 0.0 | 0.09 Other | | 0.0286 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 694459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694459 -524.1066 -524.1066 -383.99539 173.26581 -95.236801 -1230.0152 -524.1066 0 694500 -524.11235 -524.11235 -6.7104854 -4.264626 -18.063546 2.1967164 -524.11235 0 694600 -524.1127 -524.1127 7.3801619 1.5992334 7.5737491 12.967503 -524.1127 0 694700 -524.11271 -524.11271 2.4712145 8.2876207 -0.74587474 -0.1281023 -524.11271 0 694800 -524.11271 -524.11271 0.27699728 0.51016404 -0.050179667 0.37100746 -524.11271 0 694900 -524.11271 -524.11271 -0.0013393783 0.0064119835 0.0036358466 -0.014065965 -524.11271 0 694927 -524.11271 -524.11271 1.224253e-05 1.1451949e-05 2.6170869e-05 -8.9522577e-07 -524.11271 0 Loop time of 0.430645 on 1 procs for 468 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 = -524.106603047 -524.112713465 -524.112713465 Force two-norm initial, final = 1.04095 4.36659e-07 Force max component initial, final = 0.979027 1.05099e-07 Final line search alpha, max atom move = 1 1.05099e-07 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34781 | 0.34781 | 0.34781 | 0.0 | 80.77 Neigh | 0.036933 | 0.036933 | 0.036933 | 0.0 | 8.58 Comm | 0.013103 | 0.013103 | 0.013103 | 0.0 | 3.04 Output | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.01 Modify | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.07 Other | | 0.03242 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 94 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 694927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694927 -524.23264 -524.23264 -424.5087 193.23589 -110.77403 -1355.988 -524.23264 0 695000 -524.23968 -524.23968 -11.233812 0.89486726 -13.263446 -21.332856 -524.23968 0 695100 -524.23978 -524.23978 3.8794778 5.0324928 2.8600722 3.7458683 -524.23978 0 695200 -524.23979 -524.23979 -0.3646907 -0.27885573 -0.61433404 -0.20088232 -524.23979 0 695300 -524.23979 -524.23979 0.28019992 0.34089273 0.26590126 0.23380577 -524.23979 0 695400 -524.23979 -524.23979 0.087268382 0.13726429 0.060045763 0.06449509 -524.23979 0 695435 -524.23979 -524.23979 -0.001191731 -0.0017500254 0.0010714205 -0.0028965881 -524.23979 0 Loop time of 0.455127 on 1 procs for 508 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.232638963 -524.239786786 -524.239786786 Force two-norm initial, final = 1.14638 9.10909e-06 Force max component initial, final = 1.07884 2.30476e-06 Final line search alpha, max atom move = 1 2.30476e-06 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37652 | 0.37652 | 0.37652 | 0.0 | 82.73 Neigh | 0.030105 | 0.030105 | 0.030105 | 0.0 | 6.61 Comm | 0.013515 | 0.013515 | 0.013515 | 0.0 | 2.97 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.08 Other | | 0.03454 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 78 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 695435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695435 -524.36392 -524.36392 -604.92386 24.955683 -141.36341 -1698.3638 -524.36392 0 695500 -524.37343 -524.37343 68.09928 9.3365837 -19.912715 214.87397 -524.37343 0 695600 -524.37435 -524.37435 24.28553 23.183666 38.754759 10.918167 -524.37435 0 695700 -524.37438 -524.37438 -0.92097935 -3.4202005 -6.113003 6.7702654 -524.37438 0 695800 -524.37438 -524.37438 0.13054546 0.32544682 0.3379367 -0.27174715 -524.37438 0 695900 -524.37438 -524.37438 0.10629987 -0.29741819 0.14604445 0.47027335 -524.37438 0 696000 -524.37438 -524.37438 -0.21346506 -0.24275986 -0.29937046 -0.098264877 -524.37438 0 696100 -524.37438 -524.37438 0.16562196 0.20714562 0.18371437 0.1060059 -524.37438 0 696200 -524.37438 -524.37438 -0.00024043117 0.0020928884 -0.0037003382 0.00088615629 -524.37438 0 696285 -524.37438 -524.37438 8.7229899e-06 4.3506e-05 -1.8779088e-05 1.4420581e-06 -524.37438 0 Loop time of 0.786656 on 1 procs for 850 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.363918953 -524.37438086 -524.37438086 Force two-norm initial, final = 1.4094 4.44715e-08 Force max component initial, final = 1.35063 3.45704e-08 Final line search alpha, max atom move = 1 3.45704e-08 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63077 | 0.63077 | 0.63077 | 0.0 | 80.18 Neigh | 0.072679 | 0.072679 | 0.072679 | 0.0 | 9.24 Comm | 0.024277 | 0.024277 | 0.024277 | 0.0 | 3.09 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.01 Modify | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.08 Other | | 0.05822 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 188 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 : 696285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696285 -524.50817 -524.50817 -791.13182 -207.20208 -168.56041 -1997.633 -524.50817 0 696300 -524.51766 -524.51766 123.47558 228.64566 125.76143 16.01964 -524.51766 0 696400 -524.52063 -524.52063 14.724124 17.973585 3.8187874 22.379999 -524.52063 0 696500 -524.5207 -524.5207 -0.79703049 -6.4606342 -2.9015957 6.9711384 -524.5207 0 696600 -524.52071 -524.52071 4.3732708 2.6714707 9.9201569 0.52818473 -524.52071 0 696700 -524.52071 -524.52071 0.914574 1.5773456 -1.2263794 2.3927558 -524.52071 0 696800 -524.52071 -524.52071 0.12943713 -0.057669221 0.54072571 -0.094745113 -524.52071 0 696900 -524.52071 -524.52071 0.05487786 0.012125226 0.11752468 0.034983676 -524.52071 0 697000 -524.52071 -524.52071 0.0021257564 0.0058801743 0.0047701859 -0.004273091 -524.52071 0 697026 -524.52071 -524.52071 0.0065791838 0.0074388433 0.0057540846 0.0065446234 -524.52071 0 Loop time of 0.678794 on 1 procs for 741 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.50817362 -524.520713299 -524.520713299 Force two-norm initial, final = 1.6567 9.12537e-06 Force max component initial, final = 1.58759 5.90702e-06 Final line search alpha, max atom move = 1 5.90702e-06 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54911 | 0.54911 | 0.54911 | 0.0 | 80.89 Neigh | 0.057624 | 0.057624 | 0.057624 | 0.0 | 8.49 Comm | 0.020727 | 0.020727 | 0.020727 | 0.0 | 3.05 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.02 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.09 Other | | 0.05064 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 148 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 : 697026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697026 -524.66003 -524.66003 -702.9824 -205.01558 -66.153994 -1837.7776 -524.66003 0 697100 -524.67005 -524.67005 13.772501 2.9014622 25.246715 13.169326 -524.67005 0 697200 -524.6703 -524.6703 -16.773669 6.412326 -56.746721 0.013387162 -524.6703 0 697300 -524.67031 -524.67031 0.070240608 -0.010429426 -0.056363329 0.27751458 -524.67031 0 697400 -524.67031 -524.67031 0.24952163 -0.0071369806 0.57268336 0.18301852 -524.67031 0 697500 -524.67031 -524.67031 -0.17285518 0.053569982 -0.22375718 -0.34837834 -524.67031 0 697600 -524.67031 -524.67031 -0.019310931 -0.033963839 0.12065894 -0.14462789 -524.67031 0 697700 -524.67031 -524.67031 0.030876603 -0.0059788825 0.10001051 -0.0014018163 -524.67031 0 697711 -524.67031 -524.67031 -0.029677778 -0.089284829 0.012858346 -0.01260685 -524.67031 0 Loop time of 0.63687 on 1 procs for 685 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.660033829 -524.670314111 -524.670314111 Force two-norm initial, final = 1.52422 7.79801e-05 Force max component initial, final = 1.45951 7.08594e-05 Final line search alpha, max atom move = 1 7.08594e-05 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50898 | 0.50898 | 0.50898 | 0.0 | 79.92 Neigh | 0.059519 | 0.059519 | 0.059519 | 0.0 | 9.35 Comm | 0.0199 | 0.0199 | 0.0199 | 0.0 | 3.12 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.08 Other | | 0.04783 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 152 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 : 697711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697711 -524.80242 -524.80242 -645.55689 -331.41154 -26.210355 -1579.0488 -524.80242 0 697800 -524.80983 -524.80983 11.970264 88.581703 86.384049 -139.05496 -524.80983 0 697900 -524.8099 -524.8099 -0.84592071 -2.2210633 -8.3101277 7.9934288 -524.8099 0 698000 -524.8099 -524.8099 -1.1522615 -2.7918615 -1.4890396 0.82411646 -524.8099 0 698100 -524.8099 -524.8099 -0.50891941 0.94673795 -2.1522909 -0.32120534 -524.8099 0 698200 -524.8099 -524.8099 -0.027656222 -0.03767493 -0.017113723 -0.028180012 -524.8099 0 698222 -524.8099 -524.8099 -0.0038619313 0.0019836488 -0.0066018412 -0.0069676014 -524.8099 0 Loop time of 0.468317 on 1 procs for 511 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.80241774 -524.809902445 -524.809902445 Force two-norm initial, final = 1.33213 8.25328e-06 Force max component initial, final = 1.25331 5.53061e-06 Final line search alpha, max atom move = 1 5.53061e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37859 | 0.37859 | 0.37859 | 0.0 | 80.84 Neigh | 0.039244 | 0.039244 | 0.039244 | 0.0 | 8.38 Comm | 0.014519 | 0.014519 | 0.014519 | 0.0 | 3.10 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.01 Modify | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.09 Other | | 0.03548 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 100 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 : 698222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698222 -524.92272 -524.92272 -513.52948 -396.60767 82.199007 -1226.1798 -524.92272 0 698300 -524.92716 -524.92716 -51.713981 -51.38888 -57.711542 -46.041521 -524.92716 0 698400 -524.9272 -524.9272 0.93481757 -0.44529358 1.4512119 1.7985344 -524.9272 0 698500 -524.9272 -524.9272 0.94551822 1.6988683 1.3551362 -0.21744992 -524.9272 0 698600 -524.9272 -524.9272 -0.072268738 -0.011143876 -0.028663856 -0.17699848 -524.9272 0 698700 -524.9272 -524.9272 0.046000295 0.26937625 -0.43886872 0.30749335 -524.9272 0 698800 -524.9272 -524.9272 0.0091689606 -0.005306878 0.01585497 0.016958789 -524.9272 0 698831 -524.9272 -524.9272 -0.017812749 -0.10816312 -0.0031716887 0.057896562 -524.9272 0 Loop time of 0.528994 on 1 procs for 609 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.922715744 -524.927197799 -524.927197799 Force two-norm initial, final = 1.06631 9.95468e-05 Force max component initial, final = 0.97278 8.57848e-05 Final line search alpha, max atom move = 1 8.57848e-05 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45232 | 0.45232 | 0.45232 | 0.0 | 85.51 Neigh | 0.019441 | 0.019441 | 0.019441 | 0.0 | 3.68 Comm | 0.014976 | 0.014976 | 0.014976 | 0.0 | 2.83 Output | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.02 Modify | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.08 Other | | 0.04174 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 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 : 698831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698831 -525.00923 -525.00923 -344.19176 -434.14786 226.3602 -824.78763 -525.00923 0 698900 -525.01118 -525.01118 55.865104 29.644153 10.947503 127.00366 -525.01118 0 699000 -525.01126 -525.01126 -0.46120814 -0.66681886 1.0313846 -1.7481901 -525.01126 0 699100 -525.01126 -525.01126 -4.3661812 -4.6486574 -3.0806559 -5.3692302 -525.01126 0 699200 -525.01126 -525.01126 0.016267236 -0.018189522 -0.015229192 0.082220423 -525.01126 0 699300 -525.01126 -525.01126 0.00014417567 0.0023193212 0.0023915737 -0.0042783679 -525.01126 0 699347 -525.01126 -525.01126 -0.0010787857 -0.0033116805 0.012095992 -0.012020669 -525.01126 0 Loop time of 0.46754 on 1 procs for 516 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.009226383 -525.011264175 -525.011264175 Force two-norm initial, final = 0.787537 1.38689e-05 Force max component initial, final = 0.65412 9.58959e-06 Final line search alpha, max atom move = 1 9.58959e-06 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38193 | 0.38193 | 0.38193 | 0.0 | 81.69 Neigh | 0.035728 | 0.035728 | 0.035728 | 0.0 | 7.64 Comm | 0.01424 | 0.01424 | 0.01424 | 0.0 | 3.05 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.01 Modify | 0.0003686 | 0.0003686 | 0.0003686 | 0.0 | 0.08 Other | | 0.03522 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19591 ave 19591 max 19591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19591 Ave neighs/atom = 168.888 Neighbor list builds = 92 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 699347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699347 -525.05553 -525.05553 -188.87268 -486.06634 348.2233 -428.77502 -525.05553 0 699400 -525.0561 -525.0561 -12.408866 -14.328537 -37.731528 14.833466 -525.0561 0 699500 -525.05612 -525.05612 -0.30973686 -0.65167412 5.5599716 -5.8375081 -525.05612 0 699600 -525.05612 -525.05612 1.1415021 0.66719612 0.74565415 2.0116561 -525.05612 0 699700 -525.05612 -525.05612 0.2568763 -1.7658214 0.37008338 2.1663669 -525.05612 0 699800 -525.05612 -525.05612 0.033212401 0.10850708 0.0049383589 -0.013808235 -525.05612 0 699870 -525.05612 -525.05612 0.03877489 0.0033359382 0.059303523 0.053685208 -525.05612 0 Loop time of 0.469001 on 1 procs for 523 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 = -525.055527171 -525.05612299 -525.05612299 Force two-norm initial, final = 0.593128 7.18377e-05 Force max component initial, final = 0.385408 4.7008e-05 Final line search alpha, max atom move = 1 4.7008e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39283 | 0.39283 | 0.39283 | 0.0 | 83.76 Neigh | 0.026928 | 0.026928 | 0.026928 | 0.0 | 5.74 Comm | 0.013393 | 0.013393 | 0.013393 | 0.0 | 2.86 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.0004096 | 0.0004096 | 0.0004096 | 0.0 | 0.09 Other | | 0.03539 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 699870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699870 -525.06169 -525.06169 -54.258758 -528.44278 432.00821 -66.341709 -525.06169 0 699900 -525.06179 -525.06179 0.14090689 0.10572877 -0.28148838 0.59848028 -525.06179 0 700000 -525.06179 -525.06179 0.010190267 0.0081471096 0.062899193 -0.040475502 -525.06179 0 700064 -525.06179 -525.06179 0.0072302984 0.00091767959 0.011825586 0.0089476292 -525.06179 0 Loop time of 0.165162 on 1 procs for 194 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 = -525.061691692 -525.061790841 -525.061790841 Force two-norm initial, final = 0.54392 1.68496e-05 Force max component initial, final = 0.418963 9.37327e-06 Final line search alpha, max atom move = 1 9.37327e-06 Iterations, force evaluations = 194 388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14457 | 0.14457 | 0.14457 | 0.0 | 87.53 Neigh | 0.0028667 | 0.0028667 | 0.0028667 | 0.0 | 1.74 Comm | 0.0044167 | 0.0044167 | 0.0044167 | 0.0 | 2.67 Output | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.02 Modify | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.09 Other | | 0.01313 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 700064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700064 -525.03324 -525.03324 66.478516 -522.54558 477.90696 244.07417 -525.03324 0 700100 -525.03351 -525.03351 9.0437608 -1.7383724 33.233256 -4.3636013 -525.03351 0 700200 -525.03352 -525.03352 -0.23383124 -0.099751438 0.038016185 -0.63975845 -525.03352 0 700300 -525.03352 -525.03352 0.11439424 0.30480803 -0.36090369 0.39927839 -525.03352 0 700382 -525.03352 -525.03352 -0.10717121 -0.078740658 -0.12759876 -0.11517422 -525.03352 0 Loop time of 0.266526 on 1 procs for 318 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 = -525.033244107 -525.033515948 -525.033515948 Force two-norm initial, final = 0.597167 0.000167392 Force max component initial, final = 0.414275 0.000101143 Final line search alpha, max atom move = 1 0.000101143 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23354 | 0.23354 | 0.23354 | 0.0 | 87.62 Neigh | 0.0046299 | 0.0046299 | 0.0046299 | 0.0 | 1.74 Comm | 0.0071905 | 0.0071905 | 0.0071905 | 0.0 | 2.70 Output | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.01 Modify | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.09 Other | | 0.02089 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 700382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700382 -524.9796 -524.9796 184.44584 -432.30603 491.8238 493.81974 -524.9796 0 700400 -524.98028 -524.98028 15.580342 70.172083 6.2391159 -29.670173 -524.98028 0 700500 -524.98038 -524.98038 0.066384018 0.5143747 1.6075336 -1.9227563 -524.98038 0 700600 -524.98038 -524.98038 0.37494187 0.64664879 -0.41375551 0.89193234 -524.98038 0 700700 -524.98038 -524.98038 0.1273265 -1.198867 0.20295679 1.3778897 -524.98038 0 700800 -524.98038 -524.98038 -0.012369467 -0.0048147063 -0.020902978 -0.011390715 -524.98038 0 700834 -524.98038 -524.98038 -4.407133e-05 -0.00020357273 -0.00011373685 0.00018509559 -524.98038 0 Loop time of 0.396315 on 1 procs for 452 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.979602054 -524.980384664 -524.980384664 Force two-norm initial, final = 0.662154 9.2373e-07 Force max component initial, final = 0.391517 2.19508e-07 Final line search alpha, max atom move = 1 2.19508e-07 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33144 | 0.33144 | 0.33144 | 0.0 | 83.63 Neigh | 0.023228 | 0.023228 | 0.023228 | 0.0 | 5.86 Comm | 0.011352 | 0.011352 | 0.011352 | 0.0 | 2.86 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.08 Other | | 0.02991 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19566 ave 19566 max 19566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19566 Ave neighs/atom = 168.672 Neighbor list builds = 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 : 700834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700834 -524.91257 -524.91257 312.08628 -229.9179 482.01839 684.15833 -524.91257 0 700900 -524.91393 -524.91393 -15.406414 -32.366763 -6.4033412 -7.4491383 -524.91393 0 701000 -524.91394 -524.91394 -3.6914852 -1.2303851 -7.4798703 -2.3642004 -524.91394 0 701100 -524.91394 -524.91394 -0.56060451 -0.083943313 -1.0031488 -0.59472146 -524.91394 0 701200 -524.91394 -524.91394 -0.32037369 -0.53519946 -0.15634774 -0.26957387 -524.91394 0 701300 -524.91394 -524.91394 -0.021484474 -0.016730842 -0.02321804 -0.024504539 -524.91394 0 701400 -524.91394 -524.91394 -4.5196524e-05 -7.129423e-05 -0.00010389539 3.9600049e-05 -524.91394 0 701486 -524.91394 -524.91394 -1.4133761e-05 -2.022223e-05 0.00010200328 -0.00012418233 -524.91394 0 Loop time of 0.556174 on 1 procs for 652 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.912567054 -524.913943375 -524.913943375 Force two-norm initial, final = 0.708713 1.31121e-07 Force max component initial, final = 0.542483 9.84655e-08 Final line search alpha, max atom move = 1 9.84655e-08 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48001 | 0.48001 | 0.48001 | 0.0 | 86.31 Neigh | 0.016393 | 0.016393 | 0.016393 | 0.0 | 2.95 Comm | 0.015378 | 0.015378 | 0.015378 | 0.0 | 2.76 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.09 Other | | 0.04383 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 701486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701486 -524.84501 -524.84501 447.02329 72.632303 452.48885 815.94873 -524.84501 0 701500 -524.84654 -524.84654 -171.08474 -325.71696 -93.616491 -93.920786 -524.84654 0 701600 -524.8469 -524.8469 1.9301202 -5.2974304 3.2233109 7.8644802 -524.8469 0 701700 -524.8469 -524.8469 -0.33247421 -0.81276788 1.2654466 -1.4501014 -524.8469 0 701800 -524.8469 -524.8469 -0.15126209 -0.22987633 -0.10955384 -0.11435611 -524.8469 0 701900 -524.8469 -524.8469 -0.012756071 -0.017270007 -0.0093742098 -0.011623997 -524.8469 0 701986 -524.8469 -524.8469 0.0047080294 0.0026687512 0.004947004 0.006508333 -524.8469 0 Loop time of 0.437595 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 = -524.84500634 -524.846896916 -524.846896916 Force two-norm initial, final = 0.767507 7.3516e-06 Force max component initial, final = 0.647105 5.16181e-06 Final line search alpha, max atom move = 1 5.16181e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36741 | 0.36741 | 0.36741 | 0.0 | 83.96 Neigh | 0.023525 | 0.023525 | 0.023525 | 0.0 | 5.38 Comm | 0.012565 | 0.012565 | 0.012565 | 0.0 | 2.87 Output | 5.6505e-05 | 5.6505e-05 | 5.6505e-05 | 0.0 | 0.01 Modify | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.09 Other | | 0.03366 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 701986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701986 -524.78841 -524.78841 517.94547 304.6675 390.81271 858.35619 -524.78841 0 702000 -524.79011 -524.79011 -14.689459 55.895203 -56.147881 -43.815701 -524.79011 0 702100 -524.79043 -524.79043 0.10124193 0.80438937 4.6852525 -5.1859161 -524.79043 0 702200 -524.79043 -524.79043 -1.7718096 -1.8018722 -2.8035506 -0.71000597 -524.79043 0 702300 -524.79043 -524.79043 -0.27034416 -2.0050907 0.61361651 0.58044166 -524.79043 0 702400 -524.79043 -524.79043 0.27519349 1.2284677 0.013846758 -0.41673394 -524.79043 0 702474 -524.79043 -524.79043 -0.0014946275 -0.021674609 -0.0014716953 0.018662421 -524.79043 0 Loop time of 0.431086 on 1 procs for 488 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.788408269 -524.79043483 -524.79043483 Force two-norm initial, final = 0.810005 2.29417e-05 Force max component initial, final = 0.680928 1.71985e-05 Final line search alpha, max atom move = 1 1.71985e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35924 | 0.35924 | 0.35924 | 0.0 | 83.33 Neigh | 0.025933 | 0.025933 | 0.025933 | 0.0 | 6.02 Comm | 0.012543 | 0.012543 | 0.012543 | 0.0 | 2.91 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.08 Other | | 0.03296 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 702474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702474 -524.74706 -524.74706 407.9747 178.69814 281.91384 763.31212 -524.74706 0 702500 -524.7483 -524.7483 -8.5331485 -100.77575 86.414426 -11.238125 -524.7483 0 702600 -524.74851 -524.74851 0.23462868 0.98170958 0.25476506 -0.53258862 -524.74851 0 702700 -524.74851 -524.74851 -1.3084677 -0.031134539 -2.3095398 -1.5847287 -524.74851 0 702800 -524.74851 -524.74851 -0.14570516 0.004054176 -0.39867906 -0.042490592 -524.74851 0 702900 -524.74851 -524.74851 -0.0021800815 -0.0036405667 0.003164395 -0.0060640726 -524.74851 0 702933 -524.74851 -524.74851 0.017997423 0.014365314 0.019896684 0.019730271 -524.74851 0 Loop time of 0.406811 on 1 procs for 459 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 = -524.747062757 -524.748514677 -524.748514677 Force two-norm initial, final = 0.678872 2.5691e-05 Force max component initial, final = 0.605731 1.57937e-05 Final line search alpha, max atom move = 1 1.57937e-05 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33712 | 0.33712 | 0.33712 | 0.0 | 82.87 Neigh | 0.027018 | 0.027018 | 0.027018 | 0.0 | 6.64 Comm | 0.011802 | 0.011802 | 0.011802 | 0.0 | 2.90 Output | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.01 Modify | 0.00034451 | 0.00034451 | 0.00034451 | 0.0 | 0.08 Other | | 0.03046 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 702933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702933 -524.71758 -524.71758 248.55015 -58.311357 178.56156 625.40025 -524.71758 0 703000 -524.71837 -524.71837 -0.41316193 -11.739951 -5.8030471 16.303512 -524.71837 0 703100 -524.7184 -524.7184 -0.011565617 -0.30759774 -0.01706337 0.28996425 -524.7184 0 703200 -524.7184 -524.7184 -0.057499666 -0.2597831 -0.056581684 0.14386579 -524.7184 0 703300 -524.7184 -524.7184 -0.023706715 -0.03504923 -0.017853661 -0.018217255 -524.7184 0 703321 -524.7184 -524.7184 0.0026016849 -0.013197316 0.021826291 -0.00082392018 -524.7184 0 Loop time of 0.342116 on 1 procs for 388 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 = -524.717581933 -524.718403406 -524.718403406 Force two-norm initial, final = 0.528145 2.14172e-05 Force max component initial, final = 0.496425 1.73283e-05 Final line search alpha, max atom move = 1 1.73283e-05 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28671 | 0.28671 | 0.28671 | 0.0 | 83.81 Neigh | 0.019306 | 0.019306 | 0.019306 | 0.0 | 5.64 Comm | 0.009764 | 0.009764 | 0.009764 | 0.0 | 2.85 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.01 Modify | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.09 Other | | 0.02599 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 703321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703321 -524.69728 -524.69728 194.05868 -61.234997 98.319847 545.09119 -524.69728 0 703400 -524.6978 -524.6978 -3.6590255 12.481579 -10.784504 -12.674151 -524.6978 0 703500 -524.69781 -524.69781 -2.1793951 -3.04519 -0.50641027 -2.9865849 -524.69781 0 703600 -524.69781 -524.69781 -0.17160851 0.057048943 -0.26052446 -0.31134999 -524.69781 0 703700 -524.69781 -524.69781 0.0068589734 0.0063230049 0.0047088626 0.0095450528 -524.69781 0 703740 -524.69781 -524.69781 0.0016656421 0.014876306 -0.0020640344 -0.0078153451 -524.69781 0 Loop time of 0.355989 on 1 procs for 419 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.697284529 -524.697805766 -524.697805766 Force two-norm initial, final = 0.447166 1.5672e-05 Force max component initial, final = 0.432756 1.18127e-05 Final line search alpha, max atom move = 1 1.18127e-05 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30321 | 0.30321 | 0.30321 | 0.0 | 85.17 Neigh | 0.014594 | 0.014594 | 0.014594 | 0.0 | 4.10 Comm | 0.010046 | 0.010046 | 0.010046 | 0.0 | 2.82 Output | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.01 Modify | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.09 Other | | 0.02777 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 703740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703740 -524.68705 -524.68705 197.69406 64.967344 29.494634 498.62019 -524.68705 0 703800 -524.68742 -524.68742 15.866314 11.873785 18.546332 17.178825 -524.68742 0 703900 -524.68743 -524.68743 -0.11682258 0.076150409 -0.10880098 -0.31781718 -524.68743 0 704000 -524.68743 -524.68743 0.0073242789 -0.0038514665 -0.0072985463 0.033122849 -524.68743 0 704100 -524.68743 -524.68743 0.004129992 0.0041735012 0.0043041037 0.003912371 -524.68743 0 704186 -524.68743 -524.68743 2.8998651e-05 9.9794193e-06 4.4384725e-05 3.2631807e-05 -524.68743 0 Loop time of 0.377949 on 1 procs for 446 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.687053475 -524.687431964 -524.687431964 Force two-norm initial, final = 0.402407 4.45193e-08 Force max component initial, final = 0.395921 3.52503e-08 Final line search alpha, max atom move = 1 3.52503e-08 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3229 | 0.3229 | 0.3229 | 0.0 | 85.43 Neigh | 0.014566 | 0.014566 | 0.014566 | 0.0 | 3.85 Comm | 0.010705 | 0.010705 | 0.010705 | 0.0 | 2.83 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.08 Other | | 0.02942 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 704186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704186 -524.68708 -524.68708 191.67529 167.36267 -37.235816 444.89902 -524.68708 0 704200 -524.68723 -524.68723 91.729214 -1.5958818 76.088065 200.69546 -524.68723 0 704300 -524.68736 -524.68736 8.681074 14.979959 12.23787 -1.1746067 -524.68736 0 704400 -524.68737 -524.68737 0.51426575 0.70719978 0.11439288 0.72120458 -524.68737 0 704500 -524.68737 -524.68737 0.00043186893 0.00055399573 0.0013470578 -0.00060544673 -524.68737 0 704600 -524.68737 -524.68737 1.5287796e-05 -1.6974171e-08 3.332824e-05 1.2552122e-05 -524.68737 0 704624 -524.68737 -524.68737 6.1956635e-07 -8.0715071e-06 1.0655492e-05 -7.2528606e-07 -524.68737 0 Loop time of 0.378738 on 1 procs for 438 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 = -524.68708014 -524.687365854 -524.687365854 Force two-norm initial, final = 0.381111 1.06736e-08 Force max component initial, final = 0.353319 8.46404e-09 Final line search alpha, max atom move = 1 8.46404e-09 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31847 | 0.31847 | 0.31847 | 0.0 | 84.09 Neigh | 0.019934 | 0.019934 | 0.019934 | 0.0 | 5.26 Comm | 0.010948 | 0.010948 | 0.010948 | 0.0 | 2.89 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00030255 | 0.00030255 | 0.00030255 | 0.0 | 0.08 Other | | 0.02901 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 704624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704624 -524.69802 -524.69802 72.335995 30.453534 -118.40676 304.96121 -524.69802 0 704700 -524.69822 -524.69822 10.886384 6.2529116 24.80506 1.6011802 -524.69822 0 704800 -524.69822 -524.69822 0.01419504 0.18777624 -0.081967163 -0.063223957 -524.69822 0 704900 -524.69822 -524.69822 0.011921689 0.0077376688 0.065752041 -0.037724642 -524.69822 0 704928 -524.69822 -524.69822 -0.00013905938 -0.0044212666 -0.00018971309 0.0041938015 -524.69822 0 Loop time of 0.267437 on 1 procs for 304 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.698019065 -524.69822408 -524.69822408 Force two-norm initial, final = 0.270182 5.15352e-06 Force max component initial, final = 0.242222 3.51187e-06 Final line search alpha, max atom move = 1 3.51187e-06 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22097 | 0.22097 | 0.22097 | 0.0 | 82.62 Neigh | 0.017846 | 0.017846 | 0.017846 | 0.0 | 6.67 Comm | 0.0078659 | 0.0078659 | 0.0078659 | 0.0 | 2.94 Output | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.01 Modify | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.08 Other | | 0.0205 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 704928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704928 -524.72242 -524.72242 -110.23145 -201.12423 -216.87863 87.308513 -524.72242 0 705000 -524.72279 -524.72279 -0.22866273 0.085015383 -0.18602559 -0.58497797 -524.72279 0 705100 -524.72279 -524.72279 0.066689018 -0.15871263 0.13847184 0.22030784 -524.72279 0 705200 -524.72279 -524.72279 0.0019732115 0.017348093 0.0064276511 -0.01785611 -524.72279 0 705300 -524.72279 -524.72279 -1.4480106e-05 -1.6541026e-05 -1.1661445e-05 -1.5237846e-05 -524.72279 0 705398 -524.72279 -524.72279 7.2197347e-07 4.0852598e-07 1.1164285e-06 6.4096592e-07 -524.72279 0 Loop time of 0.384755 on 1 procs for 470 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.722416813 -524.72279292 -524.72279292 Force two-norm initial, final = 0.26952 1.07644e-09 Force max component initial, final = 0.17227 8.86764e-10 Final line search alpha, max atom move = 1 8.86764e-10 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34033 | 0.34033 | 0.34033 | 0.0 | 88.45 Neigh | 0.0023377 | 0.0023377 | 0.0023377 | 0.0 | 0.61 Comm | 0.010232 | 0.010232 | 0.010232 | 0.0 | 2.66 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Modify | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.09 Other | | 0.03145 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 705398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705398 -524.76121 -524.76121 -218.12143 -242.74264 -304.62895 -106.99269 -524.76121 0 705400 -524.76126 -524.76126 -70.797994 4.6811261 164.48495 -381.56006 -524.76126 0 705500 -524.76188 -524.76188 -8.4574289 -3.5269022 -19.936456 -1.9089284 -524.76188 0 705600 -524.76188 -524.76188 -0.047442793 -0.13644132 0.26894939 -0.27483644 -524.76188 0 705700 -524.76188 -524.76188 0.00049322784 -0.0058114057 -0.0040720034 0.011363093 -524.76188 0 705793 -524.76188 -524.76188 -1.567553e-05 5.9002385e-05 -9.0048213e-05 -1.5980761e-05 -524.76188 0 Loop time of 0.33325 on 1 procs for 395 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 = -524.761205005 -524.761881216 -524.761881216 Force two-norm initial, final = 0.350008 3.49424e-07 Force max component initial, final = 0.241951 1.10012e-07 Final line search alpha, max atom move = 1 1.10012e-07 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28908 | 0.28908 | 0.28908 | 0.0 | 86.74 Neigh | 0.0077236 | 0.0077236 | 0.0077236 | 0.0 | 2.32 Comm | 0.0091643 | 0.0091643 | 0.0091643 | 0.0 | 2.75 Output | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.01 Modify | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.09 Other | | 0.02694 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 705793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705793 -524.80857 -524.80857 -177.4705 -4.0982424 -346.66585 -181.6474 -524.80857 0 705800 -524.80912 -524.80912 -15.411841 39.247093 -82.779598 -2.7030184 -524.80912 0 705900 -524.80924 -524.80924 6.3764395 4.0829995 3.440811 11.605508 -524.80924 0 706000 -524.80924 -524.80924 -1.2093454 -2.5223328 0.2165769 -1.3222804 -524.80924 0 706100 -524.80924 -524.80924 -0.32173296 0.052372686 -0.89617729 -0.12139429 -524.80924 0 706200 -524.80924 -524.80924 -0.0028147411 0.02280425 -0.0053239098 -0.025924563 -524.80924 0 706300 -524.80924 -524.80924 -7.0245175e-06 -5.9259366e-06 -7.5293987e-06 -7.6182173e-06 -524.80924 0 706400 -524.80924 -524.80924 3.6032993e-07 2.4970847e-07 6.9650148e-07 1.3477985e-07 -524.80924 0 706401 -524.80924 -524.80924 -4.9236028e-09 -1.2066066e-07 2.5399693e-08 8.0490161e-08 -524.80924 0 Loop time of 0.505343 on 1 procs for 608 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.808572199 -524.809237983 -524.809237983 Force two-norm initial, final = 0.338499 1.27612e-10 Force max component initial, final = 0.275294 9.58031e-11 Final line search alpha, max atom move = 1 9.58031e-11 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4403 | 0.4403 | 0.4403 | 0.0 | 87.13 Neigh | 0.010802 | 0.010802 | 0.010802 | 0.0 | 2.14 Comm | 0.013707 | 0.013707 | 0.013707 | 0.0 | 2.71 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.09 Other | | 0.04001 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 706401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706401 -524.85365 -524.85365 -98.183363 240.01488 -360.55212 -174.01284 -524.85365 0 706500 -524.85412 -524.85412 0.28782124 0.3251916 2.7587884 -2.2205162 -524.85412 0 706600 -524.85412 -524.85412 -1.0451595 -2.2525392 0.23474689 -1.1176863 -524.85412 0 706700 -524.85412 -524.85412 -0.32120274 0.089711914 0.20154618 -1.2548663 -524.85412 0 706800 -524.85412 -524.85412 0.0028439328 0.17835311 -0.021870974 -0.14795034 -524.85412 0 706900 -524.85412 -524.85412 -0.0037825178 -0.013117731 -0.016632371 0.018402549 -524.85412 0 707000 -524.85412 -524.85412 3.3939656e-05 6.2557594e-05 -5.1550626e-05 9.0811999e-05 -524.85412 0 707027 -524.85412 -524.85412 -1.2993258e-05 3.2528418e-07 -1.9914557e-05 -1.9390502e-05 -524.85412 0 Loop time of 0.525006 on 1 procs for 626 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 = -524.853654078 -524.854116543 -524.854116543 Force two-norm initial, final = 0.385932 4.85747e-08 Force max component initial, final = 0.286282 1.58134e-08 Final line search alpha, max atom move = 1 1.58134e-08 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45388 | 0.45388 | 0.45388 | 0.0 | 86.45 Neigh | 0.01469 | 0.01469 | 0.01469 | 0.0 | 2.80 Comm | 0.014433 | 0.014433 | 0.014433 | 0.0 | 2.75 Output | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.01 Modify | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.09 Other | | 0.04146 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 707027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707027 -524.88526 -524.88526 -38.685714 376.71609 -356.70178 -136.07145 -524.88526 0 707100 -524.88549 -524.88549 -0.32901652 -1.1405273 0.065804432 0.087673317 -524.88549 0 707200 -524.88549 -524.88549 -0.19819035 -0.31073523 -0.21164266 -0.072193168 -524.88549 0 707300 -524.88549 -524.88549 -0.21729465 -0.40793094 -0.24095816 -0.0029948579 -524.88549 0 707400 -524.88549 -524.88549 -0.00034182508 0.0045286194 -0.0045093819 -0.0010447128 -524.88549 0 707481 -524.88549 -524.88549 -0.00014680621 -9.6579218e-05 -0.00019847667 -0.00014536273 -524.88549 0 Loop time of 0.376679 on 1 procs for 454 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.88526109 -524.885491752 -524.885491752 Force two-norm initial, final = 0.431206 2.11544e-07 Force max component initial, final = 0.299092 1.576e-07 Final line search alpha, max atom move = 1 1.576e-07 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32839 | 0.32839 | 0.32839 | 0.0 | 87.18 Neigh | 0.0077016 | 0.0077016 | 0.0077016 | 0.0 | 2.04 Comm | 0.010218 | 0.010218 | 0.010218 | 0.0 | 2.71 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.01 Modify | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.09 Other | | 0.02999 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 20 Dangerous builds = 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 : 707481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707481 -524.8938 -524.8938 -3.4400069 406.67672 -334.13294 -82.8638 -524.8938 0 707500 -524.89387 -524.89387 -4.7867286 -29.321666 -2.9276456 17.889125 -524.89387 0 707600 -524.89388 -524.89388 0.89070527 0.26723225 1.9993163 0.40556722 -524.89388 0 707700 -524.89388 -524.89388 1.1313767 1.540677 0.45975205 1.393701 -524.89388 0 707800 -524.89388 -524.89388 1.0044826 0.38516402 1.2318501 1.3964336 -524.89388 0 707900 -524.89388 -524.89388 0.14874526 0.19154684 0.057397995 0.19729096 -524.89388 0 707943 -524.89388 -524.89388 -0.0013218134 -0.0009867379 -0.0045920058 0.0016133035 -524.89388 0 Loop time of 0.377553 on 1 procs for 462 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 = -524.893804305 -524.893877016 -524.893877016 Force two-norm initial, final = 0.423345 7.37359e-06 Force max component initial, final = 0.322867 3.64624e-06 Final line search alpha, max atom move = 1 3.64624e-06 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33126 | 0.33126 | 0.33126 | 0.0 | 87.74 Neigh | 0.0052922 | 0.0052922 | 0.0052922 | 0.0 | 1.40 Comm | 0.010244 | 0.010244 | 0.010244 | 0.0 | 2.71 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.02 Modify | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.08 Other | | 0.03041 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 707943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707943 -524.87345 -524.87345 31.951899 376.24079 -286.54483 6.1597344 -524.87345 0 708000 -524.87356 -524.87356 -0.18034466 -0.21489388 0.27835596 -0.60449607 -524.87356 0 708100 -524.87356 -524.87356 0.067968781 -0.090200655 0.1238371 0.1702699 -524.87356 0 708200 -524.87356 -524.87356 -0.020848023 -0.016240231 -0.037453354 -0.0088504847 -524.87356 0 708300 -524.87356 -524.87356 -0.0024448293 0.023753858 0.017640499 -0.048728845 -524.87356 0 708371 -524.87356 -524.87356 9.9920623e-06 8.0625253e-05 7.4293722e-05 -0.00012494279 -524.87356 0 Loop time of 0.350816 on 1 procs for 428 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 = -524.873445733 -524.873557311 -524.873557311 Force two-norm initial, final = 0.37863 1.3587e-07 Force max component initial, final = 0.298701 9.91955e-08 Final line search alpha, max atom move = 1 9.91955e-08 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3085 | 0.3085 | 0.3085 | 0.0 | 87.94 Neigh | 0.0030341 | 0.0030341 | 0.0030341 | 0.0 | 0.86 Comm | 0.0097084 | 0.0097084 | 0.0097084 | 0.0 | 2.77 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.02 Modify | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.09 Other | | 0.02919 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 708371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708371 -524.82246 -524.82246 103.60943 337.67074 -207.71667 180.87421 -524.82246 0 708400 -524.82303 -524.82303 -16.586932 -35.038542 -54.654485 39.932231 -524.82303 0 708500 -524.82305 -524.82305 1.2772073 1.1130939 1.7235311 0.99499682 -524.82305 0 708600 -524.82305 -524.82305 -0.18587711 -0.38275228 -0.77364814 0.59876909 -524.82305 0 708700 -524.82305 -524.82305 -0.042731054 0.11256229 -0.17365613 -0.067099316 -524.82305 0 708800 -524.82305 -524.82305 0.00064904383 8.3432214e-05 -0.00020769951 0.0020713988 -524.82305 0 708900 -524.82305 -524.82305 9.3272292e-06 1.0822355e-05 7.7647675e-06 9.3945648e-06 -524.82305 0 709000 -524.82305 -524.82305 -8.5122827e-08 -9.2585784e-08 -1.2727439e-07 -3.5508302e-08 -524.82305 0 709062 -524.82305 -524.82305 -3.8037579e-08 -3.4117074e-08 -5.0806769e-08 -2.9188894e-08 -524.82305 0 Loop time of 0.573447 on 1 procs for 691 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.822459704 -524.823051508 -524.823051508 Force two-norm initial, final = 0.367674 5.45023e-11 Force max component initial, final = 0.268087 4.03452e-11 Final line search alpha, max atom move = 1 4.03452e-11 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49677 | 0.49677 | 0.49677 | 0.0 | 86.63 Neigh | 0.012933 | 0.012933 | 0.012933 | 0.0 | 2.26 Comm | 0.016199 | 0.016199 | 0.016199 | 0.0 | 2.82 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.09 Other | | 0.04697 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 709062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709062 -524.74309 -524.74309 195.2597 301.60608 -107.18232 391.35535 -524.74309 0 709100 -524.74471 -524.74471 34.740097 68.095291 -18.335809 54.460809 -524.74471 0 709200 -524.74478 -524.74478 -2.7814752 -13.006116 12.641949 -7.9802589 -524.74478 0 709300 -524.74478 -524.74478 0.3276612 0.59331727 0.51640196 -0.12673563 -524.74478 0 709400 -524.74478 -524.74478 0.58081961 0.88361478 1.4749975 -0.61615346 -524.74478 0 709500 -524.74478 -524.74478 0.00048514169 -0.0012578474 -0.0015427954 0.0042560679 -524.74478 0 709517 -524.74478 -524.74478 -0.0012557356 0.0012440383 -0.00081976753 -0.0041914774 -524.74478 0 Loop time of 0.412985 on 1 procs for 455 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.743088165 -524.744782363 -524.744782363 Force two-norm initial, final = 0.45033 3.56936e-06 Force max component initial, final = 0.310739 3.32812e-06 Final line search alpha, max atom move = 1 3.32812e-06 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33052 | 0.33052 | 0.33052 | 0.0 | 80.03 Neigh | 0.036945 | 0.036945 | 0.036945 | 0.0 | 8.95 Comm | 0.013141 | 0.013141 | 0.013141 | 0.0 | 3.18 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.08 Other | | 0.03198 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 709517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709517 -524.64144 -524.64144 274.28255 246.54626 -17.467344 593.76874 -524.64144 0 709600 -524.6446 -524.6446 -22.759003 -42.282739 -43.097868 17.103598 -524.6446 0 709700 -524.64463 -524.64463 1.6081638 0.69680236 2.3014798 1.8262094 -524.64463 0 709800 -524.64463 -524.64463 -0.13008254 0.24139235 -0.30868684 -0.32295313 -524.64463 0 709900 -524.64463 -524.64463 -0.73193328 -0.81463894 -0.25765827 -1.1235026 -524.64463 0 709967 -524.64463 -524.64463 -0.011402505 0.014189809 0.0070948614 -0.055492186 -524.64463 0 Loop time of 0.401742 on 1 procs for 450 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 = -524.641437836 -524.644630149 -524.644630149 Force two-norm initial, final = 0.579684 6.09256e-05 Force max component initial, final = 0.471549 4.40706e-05 Final line search alpha, max atom move = 1 4.40706e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3245 | 0.3245 | 0.3245 | 0.0 | 80.77 Neigh | 0.033091 | 0.033091 | 0.033091 | 0.0 | 8.24 Comm | 0.012612 | 0.012612 | 0.012612 | 0.0 | 3.14 Output | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.01 Modify | 0.00034332 | 0.00034332 | 0.00034332 | 0.0 | 0.09 Other | | 0.03115 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 709967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709967 -524.52459 -524.52459 283.73617 103.26557 5.7963488 742.14658 -524.52459 0 710000 -524.52881 -524.52881 53.892933 33.652346 162.66029 -34.633839 -524.52881 0 710100 -524.52907 -524.52907 -0.0036848364 -0.10013232 -1.1819178 1.2709956 -524.52907 0 710200 -524.52907 -524.52907 -1.555022 -1.7316396 -0.80925677 -2.1241697 -524.52907 0 710300 -524.52907 -524.52907 0.61398375 0.49493152 0.59689914 0.75012057 -524.52907 0 710339 -524.52907 -524.52907 -0.0027038542 0.030521797 0.0057503066 -0.044383666 -524.52907 0 Loop time of 0.334786 on 1 procs for 372 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 = -524.524593249 -524.52906971 -524.52906971 Force two-norm initial, final = 0.675805 7.32257e-05 Force max component initial, final = 0.589557 3.52575e-05 Final line search alpha, max atom move = 1 3.52575e-05 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26802 | 0.26802 | 0.26802 | 0.0 | 80.06 Neigh | 0.030472 | 0.030472 | 0.030472 | 0.0 | 9.10 Comm | 0.010613 | 0.010613 | 0.010613 | 0.0 | 3.17 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.08 Other | | 0.02537 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 710339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710339 -524.39882 -524.39882 332.42792 31.492457 71.117981 894.67331 -524.39882 0 710400 -524.40431 -524.40431 -50.888201 -70.641859 -110.35819 28.335445 -524.40431 0 710500 -524.40446 -524.40446 1.8380106 -3.0234432 6.1833187 2.3541564 -524.40446 0 710600 -524.40447 -524.40447 0.089321875 -0.3532337 0.58781537 0.033383946 -524.40447 0 710700 -524.40447 -524.40447 0.066226882 -0.00040075401 0.17236517 0.026716231 -524.40447 0 710775 -524.40447 -524.40447 -0.015312015 -0.038589203 0.028276332 -0.035623175 -524.40447 0 Loop time of 0.402627 on 1 procs for 436 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 = -524.398821477 -524.404469368 -524.404469368 Force two-norm initial, final = 0.796455 7.51273e-05 Force max component initial, final = 0.710955 3.06797e-05 Final line search alpha, max atom move = 1 3.06797e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31537 | 0.31537 | 0.31537 | 0.0 | 78.33 Neigh | 0.044109 | 0.044109 | 0.044109 | 0.0 | 10.96 Comm | 0.012964 | 0.012964 | 0.012964 | 0.0 | 3.22 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.08 Other | | 0.02982 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 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 : 710775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710775 -524.27235 -524.27235 310.5938 -87.428109 81.820287 937.38922 -524.27235 0 710800 -524.27794 -524.27794 -45.568077 -29.085319 -112.01889 4.3999811 -524.27794 0 710900 -524.27862 -524.27862 5.6601514 8.263519 5.7444579 2.9724774 -524.27862 0 711000 -524.27863 -524.27863 3.9212706 3.0409044 2.2454653 6.477442 -524.27863 0 711100 -524.27864 -524.27864 3.9800003 2.3180472 3.4736361 6.1483176 -524.27864 0 711200 -524.27864 -524.27864 0.8472118 1.6141942 0.78198172 0.14545946 -524.27864 0 711300 -524.27864 -524.27864 0.014595122 -0.33835161 0.90073612 -0.51859914 -524.27864 0 711400 -524.27864 -524.27864 0.0071939978 -0.060349419 -0.050184106 0.13211552 -524.27864 0 711500 -524.27864 -524.27864 0.015811879 0.058310185 -0.016714448 0.0058398998 -524.27864 0 711523 -524.27864 -524.27864 0.0074917104 0.0020000105 0.011812852 0.0086622685 -524.27864 0 Loop time of 0.646488 on 1 procs for 748 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.272351349 -524.278637193 -524.278637193 Force two-norm initial, final = 0.834144 1.67189e-05 Force max component initial, final = 0.745196 9.39409e-06 Final line search alpha, max atom move = 1 9.39409e-06 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53916 | 0.53916 | 0.53916 | 0.0 | 83.40 Neigh | 0.036604 | 0.036604 | 0.036604 | 0.0 | 5.66 Comm | 0.019258 | 0.019258 | 0.019258 | 0.0 | 2.98 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.01 Modify | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.09 Other | | 0.0508 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 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 : 711523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711523 -524.14888 -524.14888 246.07875 -250.01193 66.073425 922.17476 -524.14888 0 711600 -524.15446 -524.15446 -24.852739 8.2243498 -70.664363 -12.118203 -524.15446 0 711700 -524.15454 -524.15454 -0.18183413 -0.48077168 4.1670802 -4.2318109 -524.15454 0 711800 -524.15454 -524.15454 0.30688261 -1.444375 0.83406999 1.5309528 -524.15454 0 711900 -524.15454 -524.15454 -0.11683532 -0.15752369 -0.19221578 -0.0007665021 -524.15454 0 712000 -524.15454 -524.15454 -0.014296608 0.031376359 -0.029074662 -0.045191521 -524.15454 0 712100 -524.15454 -524.15454 0.00026051503 -0.0012951124 -0.00077655212 0.0028532096 -524.15454 0 712123 -524.15454 -524.15454 -8.7631646e-05 -9.8284858e-05 -4.3753545e-05 -0.00012085653 -524.15454 0 Loop time of 0.528371 on 1 procs for 600 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.148877876 -524.154537736 -524.154537736 Force two-norm initial, final = 0.835074 1.88475e-07 Force max component initial, final = 0.733423 9.61125e-08 Final line search alpha, max atom move = 1 9.61125e-08 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44039 | 0.44039 | 0.44039 | 0.0 | 83.35 Neigh | 0.030929 | 0.030929 | 0.030929 | 0.0 | 5.85 Comm | 0.015633 | 0.015633 | 0.015633 | 0.0 | 2.96 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00039649 | 0.00039649 | 0.00039649 | 0.0 | 0.08 Other | | 0.04095 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 79 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 712123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712123 -524.18088 -524.18088 -35.033479 -1.5839709 112.41424 -215.93071 -524.18088 0 712200 -524.18106 -524.18106 4.2413287 24.15268 -6.127755 -5.3009393 -524.18106 0 712300 -524.18107 -524.18107 -1.416646 -1.7316399 -0.36407056 -2.1542274 -524.18107 0 712400 -524.18107 -524.18107 0.48512347 0.57060479 0.16457698 0.72018864 -524.18107 0 712500 -524.18107 -524.18107 0.034954871 -0.12600997 0.10943444 0.12144014 -524.18107 0 712600 -524.18107 -524.18107 8.3087228e-05 0.0005928352 0.0003456359 -0.00068920942 -524.18107 0 712632 -524.18107 -524.18107 1.9527155e-05 -1.2107666e-06 -8.6212976e-05 0.00014600521 -524.18107 0 Loop time of 0.433805 on 1 procs for 509 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 = -524.180877274 -524.1810665 -524.1810665 Force two-norm initial, final = 0.200889 2.06259e-07 Force max component initial, final = 0.1718 1.1617e-07 Final line search alpha, max atom move = 1 1.1617e-07 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37227 | 0.37227 | 0.37227 | 0.0 | 85.82 Neigh | 0.015539 | 0.015539 | 0.015539 | 0.0 | 3.58 Comm | 0.012031 | 0.012031 | 0.012031 | 0.0 | 2.77 Output | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.01 Modify | 0.0003686 | 0.0003686 | 0.0003686 | 0.0 | 0.08 Other | | 0.03353 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 712632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712632 -524.05834 -524.05834 204.66025 -262.21483 -7.2064481 883.40204 -524.05834 0 712700 -524.0631 -524.0631 -5.6002116 -8.4228293 3.863033 -12.240839 -524.0631 0 712800 -524.06315 -524.06315 -0.41309641 1.7630283 -5.8337741 2.8314566 -524.06315 0 712900 -524.06315 -524.06315 -0.21838496 2.6785457 -1.4464488 -1.8872517 -524.06315 0 713000 -524.06315 -524.06315 0.013205612 -6.3914005e-05 -0.019133934 0.058814683 -524.06315 0 713100 -524.06315 -524.06315 -0.0039548179 0.0012919457 0.022279767 -0.035436167 -524.06315 0 713125 -524.06315 -524.06315 0.012566804 0.0068144124 0.010099182 0.020786818 -524.06315 0 Loop time of 0.436919 on 1 procs for 493 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.058341241 -524.063148304 -524.063148304 Force two-norm initial, final = 0.797255 1.91913e-05 Force max component initial, final = 0.70281 1.65358e-05 Final line search alpha, max atom move = 1 1.65358e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36224 | 0.36224 | 0.36224 | 0.0 | 82.91 Neigh | 0.028768 | 0.028768 | 0.028768 | 0.0 | 6.58 Comm | 0.012659 | 0.012659 | 0.012659 | 0.0 | 2.90 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.08 Other | | 0.03283 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 713125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713125 -523.94892 -523.94892 221.49425 -191.00242 15.016799 840.46836 -523.94892 0 713200 -523.95319 -523.95319 -5.9729996 -1.9517773 -15.828881 -0.13834048 -523.95319 0 713300 -523.95322 -523.95322 -1.5779261 -4.9325786 0.73887476 -0.54007427 -523.95322 0 713400 -523.95322 -523.95322 2.3356478 3.3800349 2.7879046 0.8390038 -523.95322 0 713500 -523.95322 -523.95322 -0.40870694 -0.81012641 -0.26677825 -0.14921616 -523.95322 0 713600 -523.95322 -523.95322 -0.00032627912 0.024152646 -0.031499098 0.0063676145 -523.95322 0 713627 -523.95322 -523.95322 0.00040692231 0.010958127 -0.020168709 0.010431349 -523.95322 0 Loop time of 0.443111 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 = -523.948918853 -523.953220804 -523.953220804 Force two-norm initial, final = 0.744906 2.5851e-05 Force max component initial, final = 0.668877 1.60562e-05 Final line search alpha, max atom move = 1 1.60562e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36717 | 0.36717 | 0.36717 | 0.0 | 82.86 Neigh | 0.02942 | 0.02942 | 0.02942 | 0.0 | 6.64 Comm | 0.012828 | 0.012828 | 0.012828 | 0.0 | 2.89 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.01 Modify | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 0.08 Other | | 0.03328 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 713627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713627 -523.85247 -523.85247 259.64787 -58.764555 52.467462 785.2407 -523.85247 0 713700 -523.85611 -523.85611 6.3969002 37.992351 -85.511597 66.709947 -523.85611 0 713800 -523.85622 -523.85622 -1.2460965 -3.1304687 2.1203696 -2.7281904 -523.85622 0 713900 -523.85622 -523.85622 0.79694798 1.3919232 -1.2537873 2.2527081 -523.85622 0 714000 -523.85622 -523.85622 0.050228811 -0.2411107 0.37921662 0.012580519 -523.85622 0 714100 -523.85622 -523.85622 0.022783088 -0.0044052837 0.045525188 0.027229361 -523.85622 0 714200 -523.85622 -523.85622 0.017677815 0.014565011 0.024700937 0.013767498 -523.85622 0 714206 -523.85622 -523.85622 0.017813982 0.011637447 0.024550279 0.017254219 -523.85622 0 Loop time of 0.522637 on 1 procs for 579 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.852471425 -523.856221893 -523.856221893 Force two-norm initial, final = 0.681 3.03924e-05 Force max component initial, final = 0.625147 1.9552e-05 Final line search alpha, max atom move = 1 1.9552e-05 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42498 | 0.42498 | 0.42498 | 0.0 | 81.31 Neigh | 0.042315 | 0.042315 | 0.042315 | 0.0 | 8.10 Comm | 0.015672 | 0.015672 | 0.015672 | 0.0 | 3.00 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.02 Modify | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.09 Other | | 0.03914 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 108 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 714206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714206 -523.77384 -523.77384 318.53266 137.54548 90.078261 727.97423 -523.77384 0 714300 -523.77706 -523.77706 -2.7548465 -46.919605 -35.314946 73.970012 -523.77706 0 714400 -523.77708 -523.77708 -1.8533136 0.54630183 -0.00055102303 -6.1056916 -523.77708 0 714500 -523.77708 -523.77708 -0.53489128 0.35408934 1.0986088 -3.0573719 -523.77708 0 714600 -523.77708 -523.77708 -0.045952025 0.44907345 0.13247865 -0.71940817 -523.77708 0 714637 -523.77708 -523.77708 0.02702504 -0.085013579 0.069044563 0.097044136 -523.77708 0 Loop time of 0.3948 on 1 procs for 431 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.773841452 -523.777082092 -523.777082092 Force two-norm initial, final = 0.63835 0.000121992 Force max component initial, final = 0.579781 7.7293e-05 Final line search alpha, max atom move = 1 7.7293e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31554 | 0.31554 | 0.31554 | 0.0 | 79.92 Neigh | 0.037669 | 0.037669 | 0.037669 | 0.0 | 9.54 Comm | 0.012052 | 0.012052 | 0.012052 | 0.0 | 3.05 Output | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.01 Modify | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.08 Other | | 0.02917 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 714637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714637 -523.71755 -523.71755 372.02164 330.74203 126.12094 659.20195 -523.71755 0 714700 -523.72015 -523.72015 -13.036475 -22.862091 -8.7574388 -7.4898949 -523.72015 0 714800 -523.72022 -523.72022 -14.628543 -13.595637 -20.771554 -9.5184388 -523.72022 0 714900 -523.72023 -523.72023 0.16255382 -0.14011597 -0.35848485 0.98626228 -523.72023 0 715000 -523.72023 -523.72023 -0.0016369967 -0.013461439 -0.016806571 0.02535702 -523.72023 0 715100 -523.72023 -523.72023 0.00046182135 0.0024092139 0.003201188 -0.0042249378 -523.72023 0 715119 -523.72023 -523.72023 -0.0008671531 -0.00097187383 -0.00091133269 -0.00071825277 -523.72023 0 Loop time of 0.427434 on 1 procs for 482 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.717550676 -523.720225781 -523.720225781 Force two-norm initial, final = 0.628142 1.22076e-06 Force max component initial, final = 0.525239 7.74655e-07 Final line search alpha, max atom move = 1 7.74655e-07 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35385 | 0.35385 | 0.35385 | 0.0 | 82.78 Neigh | 0.028671 | 0.028671 | 0.028671 | 0.0 | 6.71 Comm | 0.012395 | 0.012395 | 0.012395 | 0.0 | 2.90 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.01 Modify | 0.00036478 | 0.00036478 | 0.00036478 | 0.0 | 0.09 Other | | 0.03209 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 715119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715119 -523.68438 -523.68438 298.54887 247.08824 148.56898 499.98939 -523.68438 0 715200 -523.68588 -523.68588 2.6080435 -0.52204004 10.81048 -2.4643093 -523.68588 0 715300 -523.6859 -523.6859 1.2707998 2.9471342 0.33664862 0.5286167 -523.6859 0 715400 -523.6859 -523.6859 0.062257709 0.071610238 0.061641166 0.053521723 -523.6859 0 715500 -523.6859 -523.6859 -0.001327995 0.005821484 0.006978105 -0.016783574 -523.6859 0 715524 -523.6859 -523.6859 -4.2496913e-05 0.00054214665 0.00016643553 -0.00083607292 -523.6859 0 Loop time of 0.359506 on 1 procs for 405 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.684381794 -523.685903146 -523.685903146 Force two-norm initial, final = 0.480802 8.09675e-07 Force max component initial, final = 0.398572 6.66538e-07 Final line search alpha, max atom move = 1 6.66538e-07 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29624 | 0.29624 | 0.29624 | 0.0 | 82.40 Neigh | 0.025533 | 0.025533 | 0.025533 | 0.0 | 7.10 Comm | 0.010511 | 0.010511 | 0.010511 | 0.0 | 2.92 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.00028658 | 0.00028658 | 0.00028658 | 0.0 | 0.08 Other | | 0.02688 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 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 : 715524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715524 -523.668 -523.668 147.14384 33.171883 118.0504 290.20924 -523.668 0 715600 -523.66846 -523.66846 -1.0209888 20.780732 -18.864785 -4.9789139 -523.66846 0 715700 -523.66848 -523.66848 0.60520781 2.6063137 -3.6565327 2.8658424 -523.66848 0 715799 -523.66848 -523.66848 -0.0029553631 0.0048434089 0.016959922 -0.03066942 -523.66848 0 Loop time of 0.250472 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 = -523.66799648 -523.668480578 -523.668480578 Force two-norm initial, final = 0.261232 3.22886e-05 Force max component initial, final = 0.231433 2.44585e-05 Final line search alpha, max atom move = 1 2.44585e-05 Iterations, force evaluations = 275 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20104 | 0.20104 | 0.20104 | 0.0 | 80.27 Neigh | 0.023307 | 0.023307 | 0.023307 | 0.0 | 9.31 Comm | 0.0075922 | 0.0075922 | 0.0075922 | 0.0 | 3.03 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.01 Modify | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.08 Other | | 0.01831 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 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 : 715799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715799 -523.66569 -523.66569 48.479139 33.406022 4.2490887 107.78231 -523.66569 0 715800 -523.66569 -523.66569 -20.332126 -24.361626 -37.29784 0.66308666 -523.66569 0 715900 -523.66573 -523.66573 -0.10879688 -1.1499676 -2.1405662 2.9641432 -523.66573 0 716000 -523.66573 -523.66573 -0.0064770315 -0.19262043 -0.037554516 0.21074385 -523.66573 0 716016 -523.66573 -523.66573 -0.073449768 -0.11626837 -0.02878561 -0.075295325 -523.66573 0 Loop time of 0.189732 on 1 procs for 217 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 = -523.665686169 -523.665730182 -523.665730182 Force two-norm initial, final = 0.0915048 0.000126761 Force max component initial, final = 0.0859721 9.2747e-05 Final line search alpha, max atom move = 1 9.2747e-05 Iterations, force evaluations = 217 434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16041 | 0.16041 | 0.16041 | 0.0 | 84.54 Neigh | 0.0093842 | 0.0093842 | 0.0093842 | 0.0 | 4.95 Comm | 0.0054207 | 0.0054207 | 0.0054207 | 0.0 | 2.86 Output | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.02 Modify | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.08 Other | | 0.01434 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 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 : 716016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716016 -523.67727 -523.67727 -72.191187 29.773247 -132.99224 -113.35457 -523.67727 0 716100 -523.6774 -523.6774 2.2979625 6.1102439 3.1988424 -2.415199 -523.6774 0 716200 -523.6774 -523.6774 -0.02459486 -0.034598972 -0.51578247 0.47659686 -523.6774 0 716300 -523.6774 -523.6774 -0.33588932 -0.2217757 -0.67799687 -0.10789541 -523.6774 0 716400 -523.6774 -523.6774 -0.1730844 -0.099213874 -0.21376032 -0.20627902 -523.6774 0 716500 -523.6774 -523.6774 -0.0029963859 -0.0023983727 -0.0044452234 -0.0021455617 -523.6774 0 716504 -523.6774 -523.6774 -0.0033489132 -0.004444327 -0.0018501823 -0.0037522303 -523.6774 0 Loop time of 0.422434 on 1 procs for 488 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 = -523.677269628 -523.677404346 -523.677404346 Force two-norm initial, final = 0.147709 5.06984e-06 Force max component initial, final = 0.106088 3.54475e-06 Final line search alpha, max atom move = 1 3.54475e-06 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36421 | 0.36421 | 0.36421 | 0.0 | 86.22 Neigh | 0.01324 | 0.01324 | 0.01324 | 0.0 | 3.13 Comm | 0.011541 | 0.011541 | 0.011541 | 0.0 | 2.73 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00038028 | 0.00038028 | 0.00038028 | 0.0 | 0.09 Other | | 0.03298 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 716504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716504 -523.70324 -523.70324 -203.77724 -51.62704 -198.0623 -361.64238 -523.70324 0 716600 -523.70411 -523.70411 -6.2468796 3.8440356 -1.0274253 -21.557249 -523.70411 0 716700 -523.70415 -523.70415 -0.69776933 -0.4432764 -0.89783757 -0.75219401 -523.70415 0 716800 -523.70415 -523.70415 -0.010319547 -0.033683313 0.1063863 -0.10366163 -523.70415 0 716867 -523.70415 -523.70415 0.00011199081 0.00039297079 0.00062701945 -0.00068401781 -523.70415 0 Loop time of 0.33536 on 1 procs for 363 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 = -523.703239388 -523.704147462 -523.704147462 Force two-norm initial, final = 0.346762 4.89541e-06 Force max component initial, final = 0.288451 1.17336e-06 Final line search alpha, max atom move = 1 1.17336e-06 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26896 | 0.26896 | 0.26896 | 0.0 | 80.20 Neigh | 0.031964 | 0.031964 | 0.031964 | 0.0 | 9.53 Comm | 0.010079 | 0.010079 | 0.010079 | 0.0 | 3.01 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.01 Modify | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.08 Other | | 0.02407 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 82 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 : 716867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716867 -523.74883 -523.74883 -384.19302 -303.5411 -194.52567 -654.51229 -523.74883 0 716900 -523.75096 -523.75096 -184.77944 -145.33813 -193.88477 -215.1154 -523.75096 0 717000 -523.75135 -523.75135 13.716251 10.307857 14.550867 16.290029 -523.75135 0 717100 -523.75136 -523.75136 -1.292626 -0.38609682 -1.1894132 -2.3023681 -523.75136 0 717200 -523.75136 -523.75136 -1.4128968 -0.57876715 -1.1003451 -2.5595782 -523.75136 0 717300 -523.75136 -523.75136 -0.026494871 -0.17627243 0.073050562 0.023737253 -523.75136 0 717372 -523.75136 -523.75136 0.069133384 0.076240433 0.046556692 0.084603027 -523.75136 0 Loop time of 0.465667 on 1 procs for 505 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 = -523.748825919 -523.751359946 -523.751359946 Force two-norm initial, final = 0.620214 9.86382e-05 Force max component initial, final = 0.521891 6.7453e-05 Final line search alpha, max atom move = 1 6.7453e-05 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37753 | 0.37753 | 0.37753 | 0.0 | 81.07 Neigh | 0.039335 | 0.039335 | 0.039335 | 0.0 | 8.45 Comm | 0.013974 | 0.013974 | 0.013974 | 0.0 | 3.00 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.01 Modify | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.08 Other | | 0.03437 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 100 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 : 717372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717372 -523.81883 -523.81883 -406.30974 -232.14247 -163.80163 -822.98512 -523.81883 0 717400 -523.8217 -523.8217 50.094341 6.7809807 7.1752375 136.3268 -523.8217 0 717500 -523.8224 -523.8224 3.0561267 11.380943 9.3027099 -11.515273 -523.8224 0 717600 -523.8224 -523.8224 -3.5890886 -1.741316 -6.6351456 -2.3908041 -523.8224 0 717700 -523.8224 -523.8224 0.21019735 -1.4213036 0.45612856 1.595767 -523.8224 0 717800 -523.8224 -523.8224 -0.61681767 -0.67842464 -0.36287586 -0.80915251 -523.8224 0 717880 -523.8224 -523.8224 0.023872388 0.020231968 0.026746793 0.024638403 -523.8224 0 Loop time of 0.458228 on 1 procs for 508 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 = -523.818829687 -523.822401016 -523.822401016 Force two-norm initial, final = 0.727137 3.38347e-05 Force max component initial, final = 0.655899 2.13062e-05 Final line search alpha, max atom move = 1 2.13062e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37642 | 0.37642 | 0.37642 | 0.0 | 82.15 Neigh | 0.033706 | 0.033706 | 0.033706 | 0.0 | 7.36 Comm | 0.013506 | 0.013506 | 0.013506 | 0.0 | 2.95 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.01 Modify | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.08 Other | | 0.03419 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 717880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717880 -523.90993 -523.90993 -366.51485 -34.231466 -125.73136 -939.58173 -523.90993 0 717900 -523.91338 -523.91338 -20.852042 -23.632509 -42.861438 3.9378204 -523.91338 0 718000 -523.91413 -523.91413 7.838514 35.948268 -19.00656 6.5738338 -523.91413 0 718100 -523.91415 -523.91415 -2.2712514 7.8276489 -7.3345218 -7.3068814 -523.91415 0 718200 -523.91415 -523.91415 1.0520596 0.78322028 0.45388011 1.9190784 -523.91415 0 718300 -523.91415 -523.91415 0.042235094 0.044568344 0.058156613 0.023980325 -523.91415 0 718400 -523.91415 -523.91415 0.00090466808 -0.0010483718 -0.0045285579 0.008290934 -523.91415 0 718467 -523.91415 -523.91415 0.00031073874 0.00068882814 0.00032138457 -7.7996489e-05 -523.91415 0 Loop time of 0.539216 on 1 procs for 587 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.909934736 -523.914154406 -523.914154406 Force two-norm initial, final = 0.795759 7.1584e-07 Force max component initial, final = 0.748443 5.48431e-07 Final line search alpha, max atom move = 1 5.48431e-07 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43621 | 0.43621 | 0.43621 | 0.0 | 80.90 Neigh | 0.04721 | 0.04721 | 0.04721 | 0.0 | 8.76 Comm | 0.016073 | 0.016073 | 0.016073 | 0.0 | 2.98 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.07 Other | | 0.03924 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 121 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 : 718467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718467 -524.01684 -524.01684 -345.44793 113.65433 -87.448157 -1062.55 -524.01684 0 718500 -524.02126 -524.02126 -54.823674 -26.722939 -82.83162 -54.916463 -524.02126 0 718600 -524.02177 -524.02177 10.359402 26.32372 12.674164 -7.9196797 -524.02177 0 718700 -524.02178 -524.02178 -0.35581635 -0.42608445 -0.27087084 -0.37049375 -524.02178 0 718800 -524.02178 -524.02178 1.8097927 0.42934897 2.01833 2.9816992 -524.02178 0 718900 -524.02178 -524.02178 0.011640714 0.01786271 0.0088534907 0.0082059408 -524.02178 0 718925 -524.02178 -524.02178 -0.0070864395 -0.0076632793 0.0019341955 -0.015530235 -524.02178 0 Loop time of 0.42572 on 1 procs for 458 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 = -524.016842155 -524.021782406 -524.021782406 Force two-norm initial, final = 0.898483 1.43601e-05 Force max component initial, final = 0.846012 1.2366e-05 Final line search alpha, max atom move = 1 1.2366e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33979 | 0.33979 | 0.33979 | 0.0 | 79.81 Neigh | 0.04203 | 0.04203 | 0.04203 | 0.0 | 9.87 Comm | 0.012899 | 0.012899 | 0.012899 | 0.0 | 3.03 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.08 Other | | 0.03058 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 108 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 : 718925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718925 -524.13459 -524.13459 -347.57699 192.92401 -51.323932 -1184.331 -524.13459 0 719000 -524.14007 -524.14007 18.969079 26.80447 56.158399 -26.055632 -524.14007 0 719100 -524.14028 -524.14028 -2.1115546 8.7411036 -11.905372 -3.1703956 -524.14028 0 719200 -524.14029 -524.14029 0.17215583 0.030444946 0.31630334 0.16971922 -524.14029 0 719300 -524.14029 -524.14029 0.0070354133 0.0058562207 0.027260899 -0.012010879 -524.14029 0 719400 -524.14029 -524.14029 0.0013721635 0.0054232926 0.00077130481 -0.002078107 -524.14029 0 719500 -524.14029 -524.14029 0.00031991593 0.0010245048 -6.6494412e-05 1.7373819e-06 -524.14029 0 719600 -524.14029 -524.14029 8.0597462e-06 2.1249828e-05 7.436725e-06 -4.507314e-06 -524.14029 0 719621 -524.14029 -524.14029 -2.0230625e-07 2.8177581e-07 -1.1835931e-06 2.9489851e-07 -524.14029 0 Loop time of 0.625319 on 1 procs for 696 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.134592861 -524.140286946 -524.140286946 Force two-norm initial, final = 1.00431 1.34531e-09 Force max component initial, final = 0.942585 9.41678e-10 Final line search alpha, max atom move = 1 9.41678e-10 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51714 | 0.51714 | 0.51714 | 0.0 | 82.70 Neigh | 0.043171 | 0.043171 | 0.043171 | 0.0 | 6.90 Comm | 0.018127 | 0.018127 | 0.018127 | 0.0 | 2.90 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.01 Modify | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.08 Other | | 0.04627 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 111 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 : 719621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719621 -524.25816 -524.25816 -383.79051 200.52195 -47.462121 -1304.4313 -524.25816 0 719700 -524.26464 -524.26464 -76.898177 -115.76355 -47.236343 -67.694644 -524.26464 0 719800 -524.26479 -524.26479 -0.92840858 -3.3349153 -2.1000163 2.6497059 -524.26479 0 719900 -524.26479 -524.26479 -0.12260235 0.34420092 -1.8194959 1.107488 -524.26479 0 720000 -524.26479 -524.26479 -0.0044468288 -0.25867556 0.16095404 0.084381036 -524.26479 0 720033 -524.26479 -524.26479 -0.0025217311 -0.0025585404 -0.010807687 0.0058010341 -524.26479 0 Loop time of 0.378672 on 1 procs for 412 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 = -524.258158194 -524.264793536 -524.264793536 Force two-norm initial, final = 1.10215 2.04381e-05 Force max component initial, final = 1.03777 8.59523e-06 Final line search alpha, max atom move = 1 8.59523e-06 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30523 | 0.30523 | 0.30523 | 0.0 | 80.61 Neigh | 0.034356 | 0.034356 | 0.034356 | 0.0 | 9.07 Comm | 0.011334 | 0.011334 | 0.011334 | 0.0 | 2.99 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Modify | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.07 Other | | 0.02742 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 90 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 : 720033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720033 -524.38614 -524.38614 -618.66303 -44.493234 -132.47501 -1679.0208 -524.38614 0 720100 -524.3957 -524.3957 40.399086 -15.07002 99.285495 36.981781 -524.3957 0 720200 -524.39636 -524.39636 -21.660926 -17.695962 -59.816227 12.529411 -524.39636 0 720300 -524.39636 -524.39636 -1.9474774 3.822691 -7.0092651 -2.6558583 -524.39636 0 720400 -524.39637 -524.39637 -0.65422882 -0.62828273 -0.77204801 -0.56235572 -524.39637 0 720500 -524.39637 -524.39637 -0.012618916 0.00079518781 -0.062736379 0.024084444 -524.39637 0 720542 -524.39637 -524.39637 0.017863074 0.0047547656 0.018702844 0.030131613 -524.39637 0 Loop time of 0.474373 on 1 procs for 509 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 = -524.386136171 -524.396368145 -524.396368145 Force two-norm initial, final = 1.39289 3.4109e-05 Force max component initial, final = 1.33523 2.39635e-05 Final line search alpha, max atom move = 1 2.39635e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37769 | 0.37769 | 0.37769 | 0.0 | 79.62 Neigh | 0.047848 | 0.047848 | 0.047848 | 0.0 | 10.09 Comm | 0.014517 | 0.014517 | 0.014517 | 0.0 | 3.06 Output | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.01 Modify | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.08 Other | | 0.03389 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 125 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 : 720542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720542 -524.52707 -524.52707 -776.67793 -213.08111 -168.72103 -1948.2317 -524.52707 0 720600 -524.53842 -524.53842 14.080885 42.482415 30.056741 -30.296503 -524.53842 0 720700 -524.53894 -524.53894 -17.190535 -70.720667 -6.4872887 25.636351 -524.53894 0 720800 -524.53896 -524.53896 -0.34191059 -0.077824609 -0.27072309 -0.67718407 -524.53896 0 720900 -524.53896 -524.53896 0.075621584 0.085479303 0.065423764 0.075961686 -524.53896 0 721000 -524.53896 -524.53896 -0.00047878605 -0.0004211477 -9.8416838e-05 -0.00091679362 -524.53896 0 721006 -524.53896 -524.53896 -0.00013403948 0.0013094584 0.0005145137 -0.0022260905 -524.53896 0 Loop time of 0.438168 on 1 procs for 464 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 = -524.52706597 -524.538962209 -524.538962209 Force two-norm initial, final = 1.6164 2.36556e-06 Force max component initial, final = 1.54831 1.76927e-06 Final line search alpha, max atom move = 1 1.76927e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34351 | 0.34351 | 0.34351 | 0.0 | 78.40 Neigh | 0.04969 | 0.04969 | 0.04969 | 0.0 | 11.34 Comm | 0.013583 | 0.013583 | 0.013583 | 0.0 | 3.10 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.08 Other | | 0.03096 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 130 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 : 721006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721006 -524.67295 -524.67295 -653.78053 -151.33939 -55.562774 -1754.4394 -524.67295 0 721100 -524.68212 -524.68212 -151.8176 -243.99081 -64.873016 -146.58899 -524.68212 0 721200 -524.68225 -524.68225 0.43620435 2.6189569 1.7992087 -3.1095525 -524.68225 0 721300 -524.68225 -524.68225 -0.021506846 1.0173576 -0.38446109 -0.69741707 -524.68225 0 721400 -524.68225 -524.68225 0.0051936983 0.0068137092 0.0049321137 0.0038352721 -524.68225 0 721500 -524.68225 -524.68225 3.6057696e-06 7.1710766e-06 4.1867268e-05 -3.8221036e-05 -524.68225 0 721575 -524.68225 -524.68225 2.5279286e-08 -1.0350171e-07 -1.1170656e-07 2.9104613e-07 -524.68225 0 Loop time of 0.518289 on 1 procs for 569 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 = -524.672950848 -524.682249843 -524.682249843 Force two-norm initial, final = 1.45084 6.37297e-10 Force max component initial, final = 1.39333 2.31167e-10 Final line search alpha, max atom move = 1 2.31167e-10 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42201 | 0.42201 | 0.42201 | 0.0 | 81.42 Neigh | 0.041826 | 0.041826 | 0.041826 | 0.0 | 8.07 Comm | 0.015401 | 0.015401 | 0.015401 | 0.0 | 2.97 Output | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.01 Modify | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.09 Other | | 0.03854 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 108 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 : 721575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721575 -524.8052 -524.8052 -582.40884 -257.8516 -13.039528 -1476.3354 -524.8052 0 721600 -524.811 -524.811 -205.57067 -288.83592 -182.67758 -145.1985 -524.811 0 721700 -524.81169 -524.81169 -20.874352 -7.7055694 -27.496519 -27.420966 -524.81169 0 721800 -524.8117 -524.8117 -0.39573072 0.18937121 -0.063821052 -1.3127423 -524.8117 0 721900 -524.8117 -524.8117 -1.4532291 -0.95727017 -1.1562253 -2.2461919 -524.8117 0 721958 -524.8117 -524.8117 0.0067121495 0.0053243177 -0.00078085993 0.015592991 -524.8117 0 Loop time of 0.365383 on 1 procs for 383 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 = -524.805199378 -524.811699544 -524.811699544 Force two-norm initial, final = 1.23697 2.16442e-05 Force max component initial, final = 1.17183 1.23778e-05 Final line search alpha, max atom move = 1 1.23778e-05 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28403 | 0.28403 | 0.28403 | 0.0 | 77.73 Neigh | 0.043505 | 0.043505 | 0.043505 | 0.0 | 11.91 Comm | 0.011533 | 0.011533 | 0.011533 | 0.0 | 3.16 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.01 Modify | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.08 Other | | 0.02598 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 112 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 : 721958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721958 -524.91289 -524.91289 -494.66644 -388.25759 45.460613 -1141.2024 -524.91289 0 722000 -524.91654 -524.91654 9.9424197 1.6705153 108.22496 -80.068219 -524.91654 0 722100 -524.91673 -524.91673 3.2793945 17.633135 -8.581864 0.78691292 -524.91673 0 722200 -524.91676 -524.91676 0.1711613 2.2221054 5.2433381 -6.9519597 -524.91676 0 722300 -524.91676 -524.91676 -0.040755836 -0.67751159 -0.40783101 0.96307509 -524.91676 0 722400 -524.91676 -524.91676 0.061706748 0.24482425 0.1141654 -0.17386941 -524.91676 0 722500 -524.91676 -524.91676 0.012720606 0.041834828 -0.0041483665 0.00047535562 -524.91676 0 722593 -524.91676 -524.91676 -0.015720601 0.0047187551 -0.017064026 -0.034816531 -524.91676 0 Loop time of 0.576056 on 1 procs for 635 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.912891197 -524.916759776 -524.916759776 Force two-norm initial, final = 0.995156 3.32081e-05 Force max component initial, final = 0.905439 2.76247e-05 Final line search alpha, max atom move = 1 2.76247e-05 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46928 | 0.46928 | 0.46928 | 0.0 | 81.46 Neigh | 0.046938 | 0.046938 | 0.046938 | 0.0 | 8.15 Comm | 0.01702 | 0.01702 | 0.01702 | 0.0 | 2.95 Output | 7.844e-05 | 7.844e-05 | 7.844e-05 | 0.0 | 0.01 Modify | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.08 Other | | 0.04226 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 Neighbor list builds = 122 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 : 722593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722593 -524.98676 -524.98676 -342.10845 -448.30782 168.86422 -746.88175 -524.98676 0 722600 -524.98787 -524.98787 -33.825347 -37.526026 -42.943666 -21.00635 -524.98787 0 722700 -524.98842 -524.98842 5.4305737 42.118891 -36.535537 10.708367 -524.98842 0 722800 -524.98842 -524.98842 0.94031955 1.2213632 0.062354901 1.5372406 -524.98842 0 722900 -524.98842 -524.98842 0.90270184 1.8321996 -0.37272664 1.2486326 -524.98842 0 723000 -524.98842 -524.98842 0.004891542 0.1696973 0.035390706 -0.19041338 -524.98842 0 723100 -524.98842 -524.98842 -0.003885892 -0.012780334 -0.0094509668 0.010573625 -524.98842 0 723200 -524.98842 -524.98842 -0.00022475054 -0.00026190209 -8.6092849e-05 -0.00032625668 -524.98842 0 723263 -524.98842 -524.98842 -1.179566e-08 7.2053692e-06 3.9460576e-06 -1.1186814e-05 -524.98842 0 Loop time of 0.578712 on 1 procs for 670 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.986761531 -524.988422782 -524.988422782 Force two-norm initial, final = 0.727045 1.12202e-08 Force max component initial, final = 0.592389 8.87296e-09 Final line search alpha, max atom move = 1 8.87296e-09 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49668 | 0.49668 | 0.49668 | 0.0 | 85.82 Neigh | 0.02105 | 0.02105 | 0.02105 | 0.0 | 3.64 Comm | 0.015883 | 0.015883 | 0.015883 | 0.0 | 2.74 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.08 Other | | 0.04453 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19559 ave 19559 max 19559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19559 Ave neighs/atom = 168.612 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 : 723263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723263 -525.02132 -525.02132 -186.93154 -496.95158 288.16268 -352.00571 -525.02132 0 723300 -525.0217 -525.0217 -19.367907 -32.825218 -32.25939 6.9808876 -525.0217 0 723400 -525.02172 -525.02172 1.7848473 -3.5873746 7.1817596 1.7601569 -525.02172 0 723500 -525.02172 -525.02172 -0.31683072 -0.0087448483 -0.2623435 -0.67940382 -525.02172 0 723600 -525.02172 -525.02172 0.026493746 -0.031890909 -0.07838163 0.18975378 -525.02172 0 723700 -525.02172 -525.02172 0.064428095 0.063365795 0.087396251 0.042522238 -525.02172 0 723728 -525.02172 -525.02172 0.00010207352 -0.0003263579 0.00025482996 0.00037774849 -525.02172 0 Loop time of 0.411107 on 1 procs for 465 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.021316263 -525.021724594 -525.021724594 Force two-norm initial, final = 0.54114 1.537e-06 Force max component initial, final = 0.394075 3.30591e-07 Final line search alpha, max atom move = 1 3.30591e-07 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34424 | 0.34424 | 0.34424 | 0.0 | 83.74 Neigh | 0.0239 | 0.0239 | 0.0239 | 0.0 | 5.81 Comm | 0.011731 | 0.011731 | 0.011731 | 0.0 | 2.85 Output | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.01 Modify | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.09 Other | | 0.03083 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19599 ave 19599 max 19599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19599 Ave neighs/atom = 168.957 Neighbor list builds = 62 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 723728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723728 -525.01725 -525.01725 -48.310802 -528.00038 374.9147 8.1532736 -525.01725 0 723800 -525.01733 -525.01733 -0.0056614193 -0.014193908 -0.027598447 0.024808097 -525.01733 0 723900 -525.01733 -525.01733 -0.027910565 -0.030738437 -0.024661521 -0.028331738 -525.01733 0 723961 -525.01733 -525.01733 0.00017787306 -0.026861168 0.0051041718 0.022290615 -525.01733 0 Loop time of 0.19333 on 1 procs for 233 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 = -525.017252059 -525.017331356 -525.017331356 Force two-norm initial, final = 0.513516 2.89464e-05 Force max component initial, final = 0.41865 2.13026e-05 Final line search alpha, max atom move = 1 2.13026e-05 Iterations, force evaluations = 233 466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17187 | 0.17187 | 0.17187 | 0.0 | 88.90 Neigh | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 0.40 Comm | 0.0050862 | 0.0050862 | 0.0050862 | 0.0 | 2.63 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.02 Modify | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.09 Other | | 0.01541 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 723961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723961 -524.98058 -524.98058 77.27199 -508.33193 425.83339 314.31451 -524.98058 0 724000 -524.98094 -524.98094 5.6450264 -12.599596 18.300214 11.234461 -524.98094 0 724100 -524.98096 -524.98096 4.2669496 8.1842526 2.7887521 1.8278441 -524.98096 0 724200 -524.98096 -524.98096 0.44180462 2.657867 0.31030144 -1.6427546 -524.98096 0 724300 -524.98096 -524.98096 -0.095612015 -0.28716927 -0.41622999 0.41656322 -524.98096 0 724400 -524.98096 -524.98096 -0.0091092493 -0.052652541 -0.014330245 0.039655038 -524.98096 0 724444 -524.98096 -524.98096 0.017830853 0.017135336 0.014668707 0.021688517 -524.98096 0 Loop time of 0.421449 on 1 procs for 483 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 = -524.980577333 -524.980957412 -524.980957412 Force two-norm initial, final = 0.587489 2.53159e-05 Force max component initial, final = 0.403045 1.71954e-05 Final line search alpha, max atom move = 1 1.71954e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35464 | 0.35464 | 0.35464 | 0.0 | 84.15 Neigh | 0.022313 | 0.022313 | 0.022313 | 0.0 | 5.29 Comm | 0.011966 | 0.011966 | 0.011966 | 0.0 | 2.84 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.01 Modify | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.08 Other | | 0.03212 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19566 ave 19566 max 19566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19566 Ave neighs/atom = 168.672 Neighbor list builds = 58 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 : 724444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724444 -524.92102 -524.92102 200.48216 -403.46891 446.24266 558.67272 -524.92102 0 724500 -524.92197 -524.92197 -61.792032 -46.164975 -94.931599 -44.279523 -524.92197 0 724600 -524.92199 -524.92199 0.28555357 1.6285805 -0.68694165 -0.084978093 -524.92199 0 724700 -524.92199 -524.92199 -0.03828402 -0.044442316 -0.0495537 -0.020856042 -524.92199 0 724800 -524.92199 -524.92199 -0.00024961606 -0.00024567129 -0.00025058544 -0.00025259143 -524.92199 0 724818 -524.92199 -524.92199 7.7653598e-06 0.00051496598 0.00011770493 -0.00060937484 -524.92199 0 Loop time of 0.324448 on 1 procs for 374 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.921020678 -524.921994395 -524.921994395 Force two-norm initial, final = 0.666029 1.04448e-06 Force max component initial, final = 0.44298 4.83159e-07 Final line search alpha, max atom move = 1 4.83159e-07 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27483 | 0.27483 | 0.27483 | 0.0 | 84.71 Neigh | 0.01541 | 0.01541 | 0.01541 | 0.0 | 4.75 Comm | 0.0091829 | 0.0091829 | 0.0091829 | 0.0 | 2.83 Output | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.02 Modify | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.07 Other | | 0.02474 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 724818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724818 -524.85052 -524.85052 331.66416 -190.42506 443.28294 742.13459 -524.85052 0 724900 -524.85212 -524.85212 5.8761046 17.849228 -10.34368 10.122766 -524.85212 0 725000 -524.85213 -524.85213 -1.1564104 -1.6342725 -0.9266262 -0.90833254 -524.85213 0 725100 -524.85213 -524.85213 -0.0029850257 -0.0075113521 0.01570647 -0.017150195 -524.85213 0 725200 -524.85213 -524.85213 5.1992473e-05 -0.00034697548 -0.00028390239 0.00078685529 -524.85213 0 725233 -524.85213 -524.85213 -0.00013468634 -0.00018868602 -0.00017677938 -3.8593615e-05 -524.85213 0 Loop time of 0.359643 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 = -524.850516322 -524.852126884 -524.852126884 Force two-norm initial, final = 0.725241 2.07721e-07 Force max component initial, final = 0.588523 1.49681e-07 Final line search alpha, max atom move = 1 1.49681e-07 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30642 | 0.30642 | 0.30642 | 0.0 | 85.20 Neigh | 0.014842 | 0.014842 | 0.014842 | 0.0 | 4.13 Comm | 0.010076 | 0.010076 | 0.010076 | 0.0 | 2.80 Output | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.02 Modify | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.09 Other | | 0.0279 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 725233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725233 -524.78173 -524.78173 459.12424 98.258404 418.03533 861.07898 -524.78173 0 725300 -524.78378 -524.78378 -11.94048 -3.1590383 32.388582 -65.050983 -524.78378 0 725400 -524.78384 -524.78384 -0.34370692 0.054043424 1.4395459 -2.5247101 -524.78384 0 725500 -524.78384 -524.78384 0.8525496 1.0945802 2.0023475 -0.53927895 -524.78384 0 725600 -524.78384 -524.78384 -0.0072205811 -0.0032940679 0.013426449 -0.031794124 -524.78384 0 725660 -524.78384 -524.78384 -0.026994684 -0.072683676 -0.057809242 0.049508866 -524.78384 0 Loop time of 0.383703 on 1 procs for 427 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.781734899 -524.783844016 -524.783844016 Force two-norm initial, final = 0.790055 8.49303e-05 Force max component initial, final = 0.682991 5.76685e-05 Final line search alpha, max atom move = 1 5.76685e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31416 | 0.31416 | 0.31416 | 0.0 | 81.87 Neigh | 0.028909 | 0.028909 | 0.028909 | 0.0 | 7.53 Comm | 0.011465 | 0.011465 | 0.011465 | 0.0 | 2.99 Output | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.01 Modify | 0.00033355 | 0.00033355 | 0.00033355 | 0.0 | 0.09 Other | | 0.02879 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 725660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725660 -524.725 -524.725 494.19818 253.9386 352.09082 876.56512 -524.725 0 725700 -524.72698 -524.72698 -79.859926 -114.85405 -150.48626 25.760535 -524.72698 0 725800 -524.7271 -524.7271 4.7053204 4.8232178 2.1377223 7.1550211 -524.7271 0 725900 -524.7271 -524.7271 2.2635476 1.3412567 1.4968985 3.9524877 -524.7271 0 726000 -524.7271 -524.7271 2.0957913 2.479802 1.1628094 2.6447626 -524.7271 0 726100 -524.7271 -524.7271 0.0054658299 0.078549052 -0.010791242 -0.051360321 -524.7271 0 726200 -524.7271 -524.7271 0.0050052369 0.0073321166 0.0046070547 0.0030765394 -524.7271 0 726275 -524.7271 -524.7271 -0.0094945016 -0.0040080552 -0.013148814 -0.011326636 -524.7271 0 Loop time of 0.53563 on 1 procs for 615 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 = -524.725001289 -524.727104906 -524.727104906 Force two-norm initial, final = 0.80031 1.42514e-05 Force max component initial, final = 0.695482 1.0436e-05 Final line search alpha, max atom move = 1 1.0436e-05 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45279 | 0.45279 | 0.45279 | 0.0 | 84.53 Neigh | 0.026356 | 0.026356 | 0.026356 | 0.0 | 4.92 Comm | 0.015071 | 0.015071 | 0.015071 | 0.0 | 2.81 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.01 Modify | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.08 Other | | 0.04089 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 726275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726275 -524.6832 -524.6832 397.54829 154.78568 252.5232 785.33598 -524.6832 0 726300 -524.68452 -524.68452 31.001021 34.406741 32.60449 25.991831 -524.68452 0 726400 -524.68474 -524.68474 1.5906782 5.5422666 0.018199161 -0.78843121 -524.68474 0 726500 -524.68474 -524.68474 1.7417801 -0.096570327 1.4633838 3.8585269 -524.68474 0 726600 -524.68474 -524.68474 0.33309787 -0.44217301 1.0258867 0.41557997 -524.68474 0 726700 -524.68474 -524.68474 0.0053480525 0.0038515364 0.015499807 -0.0033071857 -524.68474 0 726747 -524.68474 -524.68474 0.00032551928 0.0016051856 6.5174908e-05 -0.0006938027 -524.68474 0 Loop time of 0.422158 on 1 procs for 472 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 = -524.683197505 -524.684742412 -524.684742412 Force two-norm initial, final = 0.684067 1.43692e-06 Force max component initial, final = 0.623305 1.27431e-06 Final line search alpha, max atom move = 1 1.27431e-06 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34695 | 0.34695 | 0.34695 | 0.0 | 82.19 Neigh | 0.030956 | 0.030956 | 0.030956 | 0.0 | 7.33 Comm | 0.012344 | 0.012344 | 0.012344 | 0.0 | 2.92 Output | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.01 Modify | 0.00034547 | 0.00034547 | 0.00034547 | 0.0 | 0.08 Other | | 0.0315 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 726747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726747 -524.65443 -524.65443 266.88259 -24.161286 166.08077 658.7283 -524.65443 0 726800 -524.6553 -524.6553 10.36496 -30.64361 22.053241 39.685249 -524.6553 0 726900 -524.65536 -524.65536 0.41714035 0.57334954 0.31353406 0.36453746 -524.65536 0 727000 -524.65536 -524.65536 0.019238394 -0.28640479 -0.1852616 0.52938158 -524.65536 0 727100 -524.65536 -524.65536 0.0060439064 -0.017506009 0.10813045 -0.072492719 -524.65536 0 727154 -524.65536 -524.65536 0.010553362 0.002139219 0.0062790084 0.023241857 -524.65536 0 Loop time of 0.358906 on 1 procs for 407 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.654427959 -524.655358824 -524.655358824 Force two-norm initial, final = 0.549864 1.93734e-05 Force max component initial, final = 0.522965 1.8451e-05 Final line search alpha, max atom move = 1 1.8451e-05 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2989 | 0.2989 | 0.2989 | 0.0 | 83.28 Neigh | 0.022351 | 0.022351 | 0.022351 | 0.0 | 6.23 Comm | 0.010311 | 0.010311 | 0.010311 | 0.0 | 2.87 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.08 Other | | 0.027 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 727154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727154 -524.63592 -524.63592 203.79037 -48.436151 93.511788 566.29547 -524.63592 0 727200 -524.63645 -524.63645 6.0885618 23.851139 90.591484 -96.176938 -524.63645 0 727300 -524.63649 -524.63649 3.3712892 6.3636092 2.4218141 1.3284442 -524.63649 0 727400 -524.6365 -524.6365 1.7708942 0.82082901 0.83233853 3.6595151 -524.6365 0 727500 -524.6365 -524.6365 1.9524061 3.0148858 0.55338428 2.2889481 -524.6365 0 727600 -524.6365 -524.6365 -0.2197242 0.078576669 -0.47010198 -0.26764728 -524.6365 0 727680 -524.6365 -524.6365 -0.00068114989 -0.0013759 -0.00042697944 -0.00024057021 -524.6365 0 Loop time of 0.449405 on 1 procs for 526 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 = -524.635919405 -524.636498205 -524.636498205 Force two-norm initial, final = 0.462216 1.48467e-06 Force max component initial, final = 0.449674 1.09277e-06 Final line search alpha, max atom move = 1 1.09277e-06 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38372 | 0.38372 | 0.38372 | 0.0 | 85.38 Neigh | 0.017696 | 0.017696 | 0.017696 | 0.0 | 3.94 Comm | 0.012544 | 0.012544 | 0.012544 | 0.0 | 2.79 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.08 Other | | 0.035 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 727680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727680 -524.62814 -524.62814 201.90224 72.17784 31.441685 502.0872 -524.62814 0 727700 -524.62841 -524.62841 11.921354 11.387108 15.473533 8.90342 -524.62841 0 727800 -524.62853 -524.62853 -0.83210529 -0.77538694 -0.9005506 -0.82037834 -524.62853 0 727900 -524.62853 -524.62853 -0.0030450787 0.0038517039 0.0038048589 -0.016791799 -524.62853 0 727955 -524.62853 -524.62853 0.0031654895 0.0070875794 0.0083767218 -0.0059678328 -524.62853 0 Loop time of 0.247427 on 1 procs for 275 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.628138186 -524.62852879 -524.62852879 Force two-norm initial, final = 0.406058 1.21347e-05 Force max component initial, final = 0.398755 6.65416e-06 Final line search alpha, max atom move = 1 6.65416e-06 Iterations, force evaluations = 275 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20076 | 0.20076 | 0.20076 | 0.0 | 81.14 Neigh | 0.020698 | 0.020698 | 0.020698 | 0.0 | 8.37 Comm | 0.0074065 | 0.0074065 | 0.0074065 | 0.0 | 2.99 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.02 Modify | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.09 Other | | 0.01829 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 727955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727955 -524.63105 -524.63105 176.47663 154.99648 -32.534084 406.96751 -524.63105 0 728000 -524.63127 -524.63127 -63.276766 -59.819213 -69.406231 -60.604853 -524.63127 0 728100 -524.63129 -524.63129 2.9577073 2.6192374 1.5816816 4.6722029 -524.63129 0 728200 -524.63129 -524.63129 0.078546891 0.62640928 -0.88642371 0.4956551 -524.63129 0 728300 -524.63129 -524.63129 -0.57909658 -0.83112106 -0.47054383 -0.43562484 -524.63129 0 728400 -524.63129 -524.63129 -0.0092167073 0.15824719 -0.098310521 -0.087586786 -524.63129 0 728491 -524.63129 -524.63129 0.0024622534 0.0023780867 0.004867138 0.00014153541 -524.63129 0 Loop time of 0.455837 on 1 procs for 536 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.63105395 -524.63129181 -524.63129181 Force two-norm initial, final = 0.349426 4.31211e-06 Force max component initial, final = 0.323263 3.86686e-06 Final line search alpha, max atom move = 1 3.86686e-06 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39186 | 0.39186 | 0.39186 | 0.0 | 85.97 Neigh | 0.015177 | 0.015177 | 0.015177 | 0.0 | 3.33 Comm | 0.012598 | 0.012598 | 0.012598 | 0.0 | 2.76 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.09 Other | | 0.03574 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 39 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 728491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728491 -524.64529 -524.64529 29.089583 -7.1912985 -110.8311 205.29115 -524.64529 0 728500 -524.64544 -524.64544 22.055911 23.750778 -18.551483 60.968438 -524.64544 0 728600 -524.64546 -524.64546 1.1212736 0.6351694 1.1558802 1.5727712 -524.64546 0 728700 -524.64546 -524.64546 0.18913991 0.13627364 0.28288267 0.14826341 -524.64546 0 728800 -524.64546 -524.64546 0.00026990418 6.620613e-05 0.00011432136 0.00062918505 -524.64546 0 728900 -524.64546 -524.64546 -2.7330574e-06 -2.9853662e-06 -2.6333606e-06 -2.5804453e-06 -524.64546 0 728957 -524.64546 -524.64546 -2.1851097e-08 1.3326382e-08 -3.2516661e-08 -4.6363013e-08 -524.64546 0 Loop time of 0.387945 on 1 procs for 466 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.64528778 -524.645461755 -524.645461755 Force two-norm initial, final = 0.199766 2.39376e-10 Force max component initial, final = 0.163089 5.9904e-11 Final line search alpha, max atom move = 1 5.9904e-11 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33795 | 0.33795 | 0.33795 | 0.0 | 87.11 Neigh | 0.0077705 | 0.0077705 | 0.0077705 | 0.0 | 2.00 Comm | 0.010688 | 0.010688 | 0.010688 | 0.0 | 2.75 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.00034356 | 0.00034356 | 0.00034356 | 0.0 | 0.09 Other | | 0.03114 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 728957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728957 -524.67257 -524.67257 -126.28546 -153.35629 -196.60527 -28.894807 -524.67257 0 729000 -524.673 -524.673 -0.68411457 -2.2381385 0.73878741 -0.55299258 -524.673 0 729100 -524.67301 -524.67301 -0.24008243 -0.14683519 -0.18987481 -0.3835373 -524.67301 0 729200 -524.67301 -524.67301 0.033365387 -0.024475589 0.066961003 0.057610747 -524.67301 0 729300 -524.67301 -524.67301 -0.0064905649 -0.0081577528 -0.0022846983 -0.0090292434 -524.67301 0 729389 -524.67301 -524.67301 -9.3959381e-06 -1.0529243e-05 -9.0205095e-06 -8.6380617e-06 -524.67301 0 Loop time of 0.362895 on 1 procs for 432 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 = -524.672573495 -524.673006267 -524.673006267 Force two-norm initial, final = 0.230532 1.30484e-08 Force max component initial, final = 0.156191 8.36448e-09 Final line search alpha, max atom move = 1 8.36448e-09 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31338 | 0.31338 | 0.31338 | 0.0 | 86.36 Neigh | 0.010122 | 0.010122 | 0.010122 | 0.0 | 2.79 Comm | 0.010095 | 0.010095 | 0.010095 | 0.0 | 2.78 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.09 Other | | 0.02894 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 729389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729389 -524.71324 -524.71324 -242.79207 -225.63738 -284.51741 -218.22143 -524.71324 0 729400 -524.71399 -524.71399 40.683181 47.82405 22.861932 51.36356 -524.71399 0 729500 -524.71409 -524.71409 -0.60310304 1.367796 -2.2292305 -0.94787465 -524.71409 0 729600 -524.71409 -524.71409 -0.12089566 -0.44294582 -0.1061436 0.18640244 -524.71409 0 729700 -524.71409 -524.71409 -0.096078061 0.27631248 -0.35702154 -0.20752513 -524.71409 0 729800 -524.71409 -524.71409 0.002893584 -0.0037127694 -0.012778247 0.025171768 -524.71409 0 729827 -524.71409 -524.71409 -0.00012246308 -0.00039590947 -0.0002851038 0.00031362402 -524.71409 0 Loop time of 0.370533 on 1 procs for 438 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 = -524.713243312 -524.714086998 -524.714086998 Force two-norm initial, final = 0.367223 1.48036e-06 Force max component initial, final = 0.226008 3.17883e-07 Final line search alpha, max atom move = 1 3.17883e-07 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32061 | 0.32061 | 0.32061 | 0.0 | 86.53 Neigh | 0.0093672 | 0.0093672 | 0.0093672 | 0.0 | 2.53 Comm | 0.010377 | 0.010377 | 0.010377 | 0.0 | 2.80 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.09 Other | | 0.02978 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 729827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729827 -524.76312 -524.76312 -200.75755 -26.91939 -323.09453 -252.25872 -524.76312 0 729900 -524.76395 -524.76395 -4.8643206 19.363155 -57.241145 23.285028 -524.76395 0 730000 -524.76396 -524.76396 0.38655124 0.97681628 -0.52552086 0.70835831 -524.76396 0 730100 -524.76396 -524.76396 0.50711702 0.088870471 0.6211449 0.8113357 -524.76396 0 730200 -524.76396 -524.76396 -0.0032045901 -0.083372925 0.055290826 0.018468328 -524.76396 0 730280 -524.76396 -524.76396 -0.001676707 -0.0032041802 -8.5530154e-05 -0.0017404107 -524.76396 0 Loop time of 0.378457 on 1 procs for 453 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 = -524.763123728 -524.763958624 -524.763958624 Force two-norm initial, final = 0.35662 3.46118e-06 Force max component initial, final = 0.256602 2.54429e-06 Final line search alpha, max atom move = 1 2.54429e-06 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32858 | 0.32858 | 0.32858 | 0.0 | 86.82 Neigh | 0.0092611 | 0.0092611 | 0.0092611 | 0.0 | 2.45 Comm | 0.010409 | 0.010409 | 0.010409 | 0.0 | 2.75 Output | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.01 Modify | 0.0003345 | 0.0003345 | 0.0003345 | 0.0 | 0.09 Other | | 0.02983 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 730280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730280 -524.81222 -524.81222 -103.19243 222.6536 -326.49072 -205.74017 -524.81222 0 730300 -524.81274 -524.81274 15.962001 -8.6852404 69.453728 -12.882485 -524.81274 0 730400 -524.81278 -524.81278 -5.6812059 0.11833249 -3.8772624 -13.284688 -524.81278 0 730500 -524.81279 -524.81279 0.30459295 0.41527204 0.80243126 -0.30392446 -524.81279 0 730600 -524.81279 -524.81279 -0.0051988805 -0.0027109224 0.010225655 -0.023111374 -524.81279 0 730631 -524.81279 -524.81279 -0.034147289 -0.028994507 -0.060363944 -0.013083415 -524.81279 0 Loop time of 0.301466 on 1 procs for 351 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 = -524.812218215 -524.812785272 -524.812785272 Force two-norm initial, final = 0.372868 6.0784e-05 Force max component initial, final = 0.259256 4.79348e-05 Final line search alpha, max atom move = 1 4.79348e-05 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25473 | 0.25473 | 0.25473 | 0.0 | 84.50 Neigh | 0.014588 | 0.014588 | 0.014588 | 0.0 | 4.84 Comm | 0.0085523 | 0.0085523 | 0.0085523 | 0.0 | 2.84 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00026941 | 0.00026941 | 0.00026941 | 0.0 | 0.09 Other | | 0.02328 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 730631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730631 -524.84949 -524.84949 -33.687347 371.13132 -312.81801 -159.37535 -524.84949 0 730700 -524.84978 -524.84978 -5.8159876 -10.337638 6.3710606 -13.481385 -524.84978 0 730800 -524.84978 -524.84978 -1.6115813 -2.2974946 0.01624914 -2.5534985 -524.84978 0 730900 -524.84978 -524.84978 -0.68391353 -0.26824475 -0.62130395 -1.1621919 -524.84978 0 731000 -524.84978 -524.84978 -0.12800125 -0.23838042 0.08214981 -0.22777315 -524.84978 0 731100 -524.84978 -524.84978 -0.11340976 -0.22621914 0.084228799 -0.19823895 -524.84978 0 731147 -524.84978 -524.84978 -0.002326554 0.0057352203 -0.0097515569 -0.0029633253 -524.84978 0 Loop time of 0.436817 on 1 procs for 516 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 = -524.849485411 -524.849780689 -524.849780689 Force two-norm initial, final = 0.413247 1.09236e-05 Force max component initial, final = 0.294676 7.74351e-06 Final line search alpha, max atom move = 1 7.74351e-06 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3752 | 0.3752 | 0.3752 | 0.0 | 85.90 Neigh | 0.014615 | 0.014615 | 0.014615 | 0.0 | 3.35 Comm | 0.012285 | 0.012285 | 0.012285 | 0.0 | 2.81 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.00038028 | 0.00038028 | 0.00038028 | 0.0 | 0.09 Other | | 0.03427 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 731147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731147 -524.86541 -524.86541 -9.4029218 402.13147 -283.37478 -146.96546 -524.86541 0 731200 -524.86552 -524.86552 -2.2240265 -5.1076695 -0.32953951 -1.2348705 -524.86552 0 731300 -524.86552 -524.86552 0.26125362 0.36423866 0.26954422 0.14997798 -524.86552 0 731400 -524.86552 -524.86552 0.16308481 0.40626322 -0.38872492 0.47171612 -524.86552 0 731500 -524.86552 -524.86552 0.11597795 1.2766708 -0.26373275 -0.66500418 -524.86552 0 731600 -524.86552 -524.86552 0.0069600611 -0.0022207174 0.034652548 -0.011551647 -524.86552 0 731700 -524.86552 -524.86552 0.0033557909 0.004530713 0.0014942335 0.0040424262 -524.86552 0 731728 -524.86552 -524.86552 1.601491e-05 -2.34525e-05 -7.3336861e-05 0.00014483409 -524.86552 0 Loop time of 0.481359 on 1 procs for 581 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.865407555 -524.86552254 -524.86552254 Force two-norm initial, final = 0.408855 3.09043e-07 Force max component initial, final = 0.319276 1.14998e-07 Final line search alpha, max atom move = 1 1.14998e-07 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41715 | 0.41715 | 0.41715 | 0.0 | 86.66 Neigh | 0.012065 | 0.012065 | 0.012065 | 0.0 | 2.51 Comm | 0.013268 | 0.013268 | 0.013268 | 0.0 | 2.76 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.01 Modify | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.09 Other | | 0.03836 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 731728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731728 -524.8541 -524.8541 18.110315 374.83665 -230.59638 -89.909331 -524.8541 0 731800 -524.85417 -524.85417 -2.7386416 -1.7098415 -3.8904398 -2.6156434 -524.85417 0 731900 -524.85417 -524.85417 -1.0064907 -0.76621656 -1.7211636 -0.5320918 -524.85417 0 732000 -524.85417 -524.85417 0.99432966 0.95642379 1.2445606 0.78200456 -524.85417 0 732100 -524.85417 -524.85417 0.061564334 0.14583611 0.32506606 -0.28620917 -524.85417 0 732116 -524.85417 -524.85417 -0.0016548882 -0.0090279546 -0.0026211306 0.0066844207 -524.85417 0 Loop time of 0.31799 on 1 procs for 388 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 = -524.854095465 -524.854166592 -524.854166592 Force two-norm initial, final = 0.358199 2.06643e-05 Force max component initial, final = 0.297598 7.16651e-06 Final line search alpha, max atom move = 1 7.16651e-06 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28047 | 0.28047 | 0.28047 | 0.0 | 88.20 Neigh | 0.0030181 | 0.0030181 | 0.0030181 | 0.0 | 0.95 Comm | 0.0085452 | 0.0085452 | 0.0085452 | 0.0 | 2.69 Output | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.02 Modify | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.09 Other | | 0.02563 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732116 -524.81322 -524.81322 105.23991 348.2964 -147.62702 115.05033 -524.81322 0 732200 -524.81365 -524.81365 2.0701286 4.801239 -0.076830416 1.4859771 -524.81365 0 732300 -524.81365 -524.81365 -0.04920821 -0.073544609 -0.09163372 0.017553697 -524.81365 0 732365 -524.81365 -524.81365 -0.00042245768 -0.0006896199 3.3765052e-05 -0.00061151818 -524.81365 0 Loop time of 0.214592 on 1 procs for 249 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 = -524.813216617 -524.813648573 -524.813648573 Force two-norm initial, final = 0.332206 3.19486e-06 Force max component initial, final = 0.276529 6.40621e-07 Final line search alpha, max atom move = 1 6.40621e-07 Iterations, force evaluations = 249 498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17953 | 0.17953 | 0.17953 | 0.0 | 83.66 Neigh | 0.012073 | 0.012073 | 0.012073 | 0.0 | 5.63 Comm | 0.0062456 | 0.0062456 | 0.0062456 | 0.0 | 2.91 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.01 Modify | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.09 Other | | 0.01652 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 32 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732365 -524.74396 -524.74396 211.36133 308.41029 -53.740113 379.41381 -524.74396 0 732400 -524.74538 -524.74538 36.63325 62.064628 -9.559949 57.395071 -524.74538 0 732500 -524.74546 -524.74546 -2.7564901 -5.8372326 -1.44113 -0.99110763 -524.74546 0 732600 -524.74547 -524.74547 0.51277378 3.2322028 -2.3632692 0.66938773 -524.74547 0 732700 -524.74547 -524.74547 0.36037814 0.8047407 0.13739106 0.13900266 -524.74547 0 732800 -524.74547 -524.74547 0.019817143 0.014959222 0.020747591 0.023744616 -524.74547 0 732900 -524.74547 -524.74547 0.00077426165 0.00066410429 0.0010477818 0.00061089883 -524.74547 0 732916 -524.74547 -524.74547 0.00051638558 0.0010166632 -0.0024702169 0.0030027105 -524.74547 0 Loop time of 0.465193 on 1 procs for 551 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.743961014 -524.745465412 -524.745465412 Force two-norm initial, final = 0.434172 3.28147e-06 Force max component initial, final = 0.301263 2.3843e-06 Final line search alpha, max atom move = 1 2.3843e-06 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39692 | 0.39692 | 0.39692 | 0.0 | 85.32 Neigh | 0.017638 | 0.017638 | 0.017638 | 0.0 | 3.79 Comm | 0.013106 | 0.013106 | 0.013106 | 0.0 | 2.82 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.09 Other | | 0.03705 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732916 -524.65119 -524.65119 263.95406 201.07549 -2.092853 592.87953 -524.65119 0 733000 -524.65406 -524.65406 29.184528 67.757189 33.681412 -13.885016 -524.65406 0 733100 -524.65408 -524.65408 -0.39610815 -0.38439437 -0.41876376 -0.38516632 -524.65408 0 733200 -524.65408 -524.65408 -0.29151573 -0.48571942 -0.25627765 -0.13255011 -524.65408 0 733280 -524.65408 -524.65408 -0.00088900695 -0.0057856055 0.0066023043 -0.0034837197 -524.65408 0 Loop time of 0.322544 on 1 procs for 364 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 = -524.651194225 -524.654076832 -524.654076832 Force two-norm initial, final = 0.559324 7.9986e-06 Force max component initial, final = 0.470858 5.24491e-06 Final line search alpha, max atom move = 1 5.24491e-06 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26353 | 0.26353 | 0.26353 | 0.0 | 81.70 Neigh | 0.024383 | 0.024383 | 0.024383 | 0.0 | 7.56 Comm | 0.0097868 | 0.0097868 | 0.0097868 | 0.0 | 3.03 Output | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.01 Modify | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.09 Other | | 0.02452 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 733280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733280 -524.54029 -524.54029 255.43806 32.182772 -2.9335381 737.06495 -524.54029 0 733300 -524.54389 -524.54389 -14.59087 -10.20461 -42.031484 8.4634843 -524.54389 0 733400 -524.54434 -524.54434 0.93465929 4.4886063 -8.5691716 6.8845431 -524.54434 0 733500 -524.54435 -524.54435 0.02138537 -1.1993853 4.3466639 -3.0831225 -524.54435 0 733600 -524.54435 -524.54435 -0.35876096 -0.53803263 1.1974433 -1.7356935 -524.54435 0 733700 -524.54435 -524.54435 0.090358731 -0.4473605 0.25801048 0.46042621 -524.54435 0 733798 -524.54435 -524.54435 -0.0013269272 0.001100892 0.0031274137 -0.0082090873 -524.54435 0 Loop time of 0.445629 on 1 procs for 518 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 = -524.54028801 -524.544346213 -524.544346213 Force two-norm initial, final = 0.659056 8.52471e-06 Force max component initial, final = 0.585531 6.52113e-06 Final line search alpha, max atom move = 1 6.52113e-06 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37438 | 0.37438 | 0.37438 | 0.0 | 84.01 Neigh | 0.023387 | 0.023387 | 0.023387 | 0.0 | 5.25 Comm | 0.01285 | 0.01285 | 0.01285 | 0.0 | 2.88 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.09 Other | | 0.03456 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 733798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733798 -524.41814 -524.41814 331.5418 18.627174 77.534037 898.46419 -524.41814 0 733800 -524.41837 -524.41837 100.48069 320.00776 290.03784 -308.60354 -524.41837 0 733900 -524.42345 -524.42345 -2.7779912 -3.1863755 -1.7853619 -3.3622362 -524.42345 0 734000 -524.42346 -524.42346 -0.34486449 -0.27088997 -0.36673061 -0.39697289 -524.42346 0 734100 -524.42346 -524.42346 -0.35912284 -0.79730095 -0.025525273 -0.2545423 -524.42346 0 734200 -524.42346 -524.42346 0.026756997 -0.0094351782 0.016801595 0.072904573 -524.42346 0 734300 -524.42346 -524.42346 0.057609209 0.073511609 0.0066852137 0.092630803 -524.42346 0 734384 -524.42346 -524.42346 0.01308595 -0.003251194 -0.00076934053 0.043278386 -524.42346 0 Loop time of 0.500821 on 1 procs for 586 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.418140913 -524.423457972 -524.423457972 Force two-norm initial, final = 0.794513 3.75508e-05 Force max component initial, final = 0.713964 3.43902e-05 Final line search alpha, max atom move = 1 3.43902e-05 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42252 | 0.42252 | 0.42252 | 0.0 | 84.36 Neigh | 0.024505 | 0.024505 | 0.024505 | 0.0 | 4.89 Comm | 0.014421 | 0.014421 | 0.014421 | 0.0 | 2.88 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.09 Other | | 0.03887 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 65 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 734384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734384 -524.29431 -524.29431 343.86684 -32.183309 96.313156 967.47069 -524.29431 0 734400 -524.29936 -524.29936 -87.028129 -115.31408 -124.70733 -21.062972 -524.29936 0 734500 -524.30046 -524.30046 -3.8649768 -0.65177264 -9.712777 -1.2303806 -524.30046 0 734600 -524.30046 -524.30046 -1.1228465 -1.693381 -1.1003978 -0.57476073 -524.30046 0 734700 -524.30046 -524.30046 -0.10200369 -0.094885895 -0.10589807 -0.10522712 -524.30046 0 734727 -524.30046 -524.30046 -0.0005626281 0.015896994 0.011333653 -0.028918531 -524.30046 0 Loop time of 0.309463 on 1 procs for 343 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 = -524.294308538 -524.300464281 -524.300464281 Force two-norm initial, final = 0.852243 3.76152e-05 Force max component initial, final = 0.769083 2.29884e-05 Final line search alpha, max atom move = 1 2.29884e-05 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24739 | 0.24739 | 0.24739 | 0.0 | 79.94 Neigh | 0.029377 | 0.029377 | 0.029377 | 0.0 | 9.49 Comm | 0.0095589 | 0.0095589 | 0.0095589 | 0.0 | 3.09 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.01 Modify | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.09 Other | | 0.0228 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 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 : 734727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734727 -524.17377 -524.17377 254.9863 -208.01428 36.571582 936.40161 -524.17377 0 734800 -524.17906 -524.17906 18.155672 47.174098 22.676098 -15.383179 -524.17906 0 734900 -524.17918 -524.17918 1.5627381 -0.53820996 0.82904889 4.3973753 -524.17918 0 735000 -524.17918 -524.17918 -0.050370299 5.3261948 -0.072437858 -5.4048678 -524.17918 0 735100 -524.17918 -524.17918 -0.1600755 -0.17947858 -0.10582915 -0.19491879 -524.17918 0 735200 -524.17918 -524.17918 0.00024037383 -0.0045881025 0.0037562942 0.0015529298 -524.17918 0 735251 -524.17918 -524.17918 -0.00081501914 -0.010147635 -0.025095328 0.032797906 -524.17918 0 Loop time of 0.464113 on 1 procs for 524 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.173773994 -524.179180524 -524.179180524 Force two-norm initial, final = 0.834313 3.41146e-05 Force max component initial, final = 0.744714 2.60818e-05 Final line search alpha, max atom move = 1 2.60818e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38376 | 0.38376 | 0.38376 | 0.0 | 82.69 Neigh | 0.031633 | 0.031633 | 0.031633 | 0.0 | 6.82 Comm | 0.013564 | 0.013564 | 0.013564 | 0.0 | 2.92 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.08 Other | | 0.03471 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 735251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735251 -524.20969 -524.20969 -82.126931 -14.322952 61.196297 -293.25414 -524.20969 0 735300 -524.21 -524.21 -9.2851222 -19.676002 -9.4362683 1.2569038 -524.21 0 735400 -524.21002 -524.21002 -0.15267721 -0.38440344 -1.5808897 1.5072615 -524.21002 0 735500 -524.21002 -524.21002 0.0061801391 0.0052911677 0.0083537675 0.0048954823 -524.21002 0 735564 -524.21002 -524.21002 0.00025391318 7.6420235e-05 0.0014399639 -0.0007546446 -524.21002 0 Loop time of 0.27321 on 1 procs for 313 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 = -524.209685547 -524.210017093 -524.210017093 Force two-norm initial, final = 0.249164 1.71255e-06 Force max component initial, final = 0.233306 1.14546e-06 Final line search alpha, max atom move = 1 1.14546e-06 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23048 | 0.23048 | 0.23048 | 0.0 | 84.36 Neigh | 0.013906 | 0.013906 | 0.013906 | 0.0 | 5.09 Comm | 0.0077028 | 0.0077028 | 0.0077028 | 0.0 | 2.82 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.01 Modify | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.08 Other | | 0.02087 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 735564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735564 -524.08905 -524.08905 202.33682 -267.48355 -20.381658 894.87566 -524.08905 0 735600 -524.09333 -524.09333 66.927036 111.39891 112.70588 -23.323678 -524.09333 0 735700 -524.09365 -524.09365 2.6367917 2.619653 3.1857993 2.1049227 -524.09365 0 735800 -524.09366 -524.09366 -0.72351771 -5.9909417 6.6530779 -2.8326894 -524.09366 0 735900 -524.09366 -524.09366 -0.01583064 0.058589526 -0.07642184 -0.029659608 -524.09366 0 735933 -524.09366 -524.09366 0.0012926739 -0.0049642565 0.0043353492 0.0045069291 -524.09366 0 Loop time of 0.338539 on 1 procs for 369 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 = -524.089053375 -524.093657294 -524.093657294 Force two-norm initial, final = 0.804355 1.9621e-05 Force max component initial, final = 0.711872 4.30013e-06 Final line search alpha, max atom move = 1 4.30013e-06 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27088 | 0.27088 | 0.27088 | 0.0 | 80.01 Neigh | 0.032581 | 0.032581 | 0.032581 | 0.0 | 9.62 Comm | 0.010231 | 0.010231 | 0.010231 | 0.0 | 3.02 Output | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.01 Modify | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.08 Other | | 0.02452 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 735933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735933 -523.98008 -523.98008 223.33208 -199.88315 11.773978 858.1054 -523.98008 0 736000 -523.98413 -523.98413 4.3251363 -8.9027943 8.0940022 13.784201 -523.98413 0 736100 -523.98425 -523.98425 -0.49270376 -0.12172308 -5.8375902 4.481202 -523.98425 0 736200 -523.98425 -523.98425 -0.85770011 -0.33372572 0.7817783 -3.0211529 -523.98425 0 736300 -523.98425 -523.98425 -1.0986484 -0.96927183 -2.0852084 -0.24146487 -523.98425 0 736400 -523.98425 -523.98425 -0.040203811 -0.099616544 -0.055070886 0.034075998 -523.98425 0 736500 -523.98425 -523.98425 -0.020247864 -0.046984517 0.20396266 -0.21772173 -523.98425 0 736600 -523.98425 -523.98425 -0.0077153184 0.11100422 0.013636055 -0.14778623 -523.98425 0 736607 -523.98425 -523.98425 0.040566171 0.035781597 0.021417814 0.064499101 -523.98425 0 Loop time of 0.588898 on 1 procs for 674 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.980079115 -523.984250884 -523.984250884 Force two-norm initial, final = 0.757761 8.7127e-05 Force max component initial, final = 0.682834 5.13213e-05 Final line search alpha, max atom move = 1 5.13213e-05 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4957 | 0.4957 | 0.4957 | 0.0 | 84.17 Neigh | 0.030975 | 0.030975 | 0.030975 | 0.0 | 5.26 Comm | 0.016791 | 0.016791 | 0.016791 | 0.0 | 2.85 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00048161 | 0.00048161 | 0.00048161 | 0.0 | 0.08 Other | | 0.04487 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 736607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736607 -523.88327 -523.88327 258.37726 -70.18002 42.860557 802.45125 -523.88327 0 736700 -523.88688 -523.88688 7.2645251 10.959283 4.6989953 6.1352967 -523.88688 0 736800 -523.88691 -523.88691 0.84895658 1.1747524 1.2243507 0.14776658 -523.88691 0 736900 -523.88691 -523.88691 0.024754084 -0.00062866667 0.097857507 -0.022966589 -523.88691 0 737000 -523.88691 -523.88691 -1.8313494e-05 -0.0002816539 0.00021121725 1.5496167e-05 -523.88691 0 737100 -523.88691 -523.88691 -4.1620125e-08 -6.8269548e-08 1.0586885e-08 -6.7177713e-08 -523.88691 0 737156 -523.88691 -523.88691 1.982179e-08 1.0228238e-08 2.9019574e-08 2.0217558e-08 -523.88691 0 Loop time of 0.481343 on 1 procs for 549 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.883273454 -523.886907697 -523.886907697 Force two-norm initial, final = 0.693016 4.59968e-11 Force max component initial, final = 0.63876 2.31078e-11 Final line search alpha, max atom move = 1 2.31078e-11 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40258 | 0.40258 | 0.40258 | 0.0 | 83.64 Neigh | 0.027449 | 0.027449 | 0.027449 | 0.0 | 5.70 Comm | 0.013859 | 0.013859 | 0.013859 | 0.0 | 2.88 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.08 Other | | 0.03699 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 737156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737156 -523.80351 -523.80351 313.2147 123.26247 74.029196 742.35245 -523.80351 0 737200 -523.80647 -523.80647 61.209967 88.231548 35.690397 59.707957 -523.80647 0 737300 -523.80663 -523.80663 1.6184981 6.0216341 1.6232839 -2.7894238 -523.80663 0 737400 -523.80663 -523.80663 -0.15925358 0.44106933 -1.3400582 0.4212281 -523.80663 0 737500 -523.80663 -523.80663 0.038606916 0.059530914 -0.00091319822 0.057203033 -523.80663 0 737576 -523.80663 -523.80663 0.00030556282 1.2236925e-05 0.0002042348 0.00070021673 -523.80663 0 Loop time of 0.376114 on 1 procs for 420 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.803512359 -523.806628417 -523.806628417 Force two-norm initial, final = 0.64499 5.85097e-07 Force max component initial, final = 0.591136 5.57607e-07 Final line search alpha, max atom move = 1 5.57607e-07 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30798 | 0.30798 | 0.30798 | 0.0 | 81.89 Neigh | 0.028237 | 0.028237 | 0.028237 | 0.0 | 7.51 Comm | 0.011163 | 0.011163 | 0.011163 | 0.0 | 2.97 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.01 Modify | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.09 Other | | 0.02836 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 737576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737576 -523.74537 -523.74537 360.80314 313.03286 101.56275 667.81383 -523.74537 0 737600 -523.74757 -523.74757 -37.832487 -45.22002 -34.278081 -33.99936 -523.74757 0 737700 -523.74789 -523.74789 -6.4960504 -17.157996 18.106923 -20.437079 -523.74789 0 737800 -523.7479 -523.7479 5.896597 1.8377823 7.6247363 8.2272723 -523.7479 0 737900 -523.7479 -523.7479 -0.84445546 0.44100474 0.19308903 -3.1674602 -523.7479 0 738000 -523.7479 -523.7479 -0.28691857 -0.30406935 -0.77938149 0.22269511 -523.7479 0 738100 -523.7479 -523.7479 0.030049874 -0.050209665 0.023560148 0.11679914 -523.7479 0 738182 -523.7479 -523.7479 0.00420978 0.0050244861 0.0066668776 0.00093797644 -523.7479 0 Loop time of 0.536913 on 1 procs for 606 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.745368326 -523.747902206 -523.747902206 Force two-norm initial, final = 0.624649 9.3771e-06 Force max component initial, final = 0.531999 5.31343e-06 Final line search alpha, max atom move = 1 5.31343e-06 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44542 | 0.44542 | 0.44542 | 0.0 | 82.96 Neigh | 0.035039 | 0.035039 | 0.035039 | 0.0 | 6.53 Comm | 0.01562 | 0.01562 | 0.01562 | 0.0 | 2.91 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 0.09 Other | | 0.04028 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 90 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 738182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738182 -523.70999 -523.70999 272.39601 223.3746 98.269002 495.54442 -523.70999 0 738200 -523.71106 -523.71106 -82.109988 -143.66019 -125.27685 22.607074 -523.71106 0 738300 -523.71136 -523.71136 10.519481 -7.2514202 5.9427074 32.867154 -523.71136 0 738400 -523.71137 -523.71137 0.23385262 0.2512239 0.9160144 -0.46568044 -523.71137 0 738500 -523.71137 -523.71137 -0.0071393565 -0.018276185 -0.023489053 0.020347169 -523.71137 0 738576 -523.71137 -523.71137 -0.00038566776 0.0022639781 0.00096156691 -0.0043825483 -523.71137 0 Loop time of 0.350196 on 1 procs for 394 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 = -523.709987815 -523.711370156 -523.711370156 Force two-norm initial, final = 0.460679 1.30355e-05 Force max component initial, final = 0.394939 3.49304e-06 Final line search alpha, max atom move = 1 3.49304e-06 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28861 | 0.28861 | 0.28861 | 0.0 | 82.41 Neigh | 0.024851 | 0.024851 | 0.024851 | 0.0 | 7.10 Comm | 0.01021 | 0.01021 | 0.01021 | 0.0 | 2.92 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.02 Modify | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.09 Other | | 0.02616 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 738576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738576 -523.69193 -523.69193 109.35615 0.76040587 52.87002 274.43802 -523.69193 0 738600 -523.69225 -523.69225 7.3561621 28.406141 61.565054 -67.902709 -523.69225 0 738700 -523.69232 -523.69232 3.2331258 2.285743 6.3120232 1.1016111 -523.69232 0 738800 -523.69232 -523.69232 -0.30445868 1.1705562 -0.59342738 -1.4905048 -523.69232 0 738900 -523.69233 -523.69233 -0.31135647 -1.5453242 -0.35467739 0.9659322 -523.69233 0 739000 -523.69233 -523.69233 0.00048850005 -0.0030998527 0.0024840486 0.0020813042 -523.69233 0 739100 -523.69233 -523.69233 -0.00030212134 -0.00028758877 -0.00032751269 -0.00029126256 -523.69233 0 739148 -523.69233 -523.69233 -1.2744209e-05 1.2919161e-05 -3.4905495e-05 -1.6246293e-05 -523.69233 0 Loop time of 0.486784 on 1 procs for 572 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.691931024 -523.692325217 -523.692325217 Force two-norm initial, final = 0.232252 3.3773e-08 Force max component initial, final = 0.218798 2.78333e-08 Final line search alpha, max atom move = 1 2.78333e-08 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41954 | 0.41954 | 0.41954 | 0.0 | 86.19 Neigh | 0.015501 | 0.015501 | 0.015501 | 0.0 | 3.18 Comm | 0.01353 | 0.01353 | 0.01353 | 0.0 | 2.78 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 0.09 Other | | 0.0377 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 739148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739148 -523.68934 -523.68934 43.628836 26.258076 -10.572092 115.20052 -523.68934 0 739200 -523.68938 -523.68938 5.9897832 0.22790422 7.3680154 10.37343 -523.68938 0 739300 -523.68938 -523.68938 -3.0600544 -5.7783105 -3.673377 0.27152438 -523.68938 0 739400 -523.68938 -523.68938 -0.40955875 -0.51269536 -0.95936573 0.24338484 -523.68938 0 739500 -523.68938 -523.68938 -0.27039346 -0.81786658 0.45155841 -0.4448722 -523.68938 0 739600 -523.68938 -523.68938 0.083216507 0.115751 0.19139752 -0.057498998 -523.68938 0 739689 -523.68938 -523.68938 -0.00047978256 -0.00071831055 -0.00066758136 -5.345577e-05 -523.68938 0 Loop time of 0.457468 on 1 procs for 541 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.689340373 -523.689383568 -523.689383568 Force two-norm initial, final = 0.0958196 8.15338e-07 Force max component initial, final = 0.0918612 5.72818e-07 Final line search alpha, max atom move = 1 5.72818e-07 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39966 | 0.39966 | 0.39966 | 0.0 | 87.36 Neigh | 0.0093138 | 0.0093138 | 0.0093138 | 0.0 | 2.04 Comm | 0.012229 | 0.012229 | 0.012229 | 0.0 | 2.67 Output | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.01 Modify | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.09 Other | | 0.03581 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 739689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739689 -523.70244 -523.70244 -30.762855 58.032808 -82.702968 -67.618405 -523.70244 0 739700 -523.70249 -523.70249 -15.673294 -28.574705 7.8397932 -26.284972 -523.70249 0 739800 -523.70252 -523.70252 -3.2154938 -9.381824 3.8078891 -4.0725465 -523.70252 0 739900 -523.70252 -523.70252 2.0921899 1.5075792 3.5009696 1.2680207 -523.70252 0 740000 -523.70252 -523.70252 -0.35019065 0.30346861 -0.97415153 -0.37988903 -523.70252 0 740100 -523.70252 -523.70252 0.023199682 0.01566211 -0.012298164 0.066235101 -523.70252 0 740200 -523.70252 -523.70252 -6.205635e-05 -0.00015046023 -6.3322533e-05 2.7613713e-05 -523.70252 0 740275 -523.70252 -523.70252 1.9899763e-06 1.1678431e-05 -3.3417998e-06 -2.3667025e-06 -523.70252 0 Loop time of 0.502455 on 1 procs for 586 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.702439079 -523.702520136 -523.702520136 Force two-norm initial, final = 0.10393 1.03747e-08 Force max component initial, final = 0.065952 9.31212e-09 Final line search alpha, max atom move = 1 9.31212e-09 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43454 | 0.43454 | 0.43454 | 0.0 | 86.48 Neigh | 0.014776 | 0.014776 | 0.014776 | 0.0 | 2.94 Comm | 0.013745 | 0.013745 | 0.013745 | 0.0 | 2.74 Output | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.01 Modify | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.09 Other | | 0.03888 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 38 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 740275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740275 -523.731 -523.731 -166.03199 -34.838088 -150.02748 -313.23041 -523.731 0 740300 -523.7316 -523.7316 11.57307 -38.886144 -9.3281183 82.933471 -523.7316 0 740400 -523.73174 -523.73174 3.8923368 3.934109 13.429315 -5.6864133 -523.73174 0 740500 -523.73174 -523.73174 -1.4818761 0.074059469 -9.2131702 4.6934824 -523.73174 0 740600 -523.73174 -523.73174 -0.38766041 0.54071884 0.53890298 -2.242603 -523.73174 0 740700 -523.73174 -523.73174 -0.044445248 0.11913442 0.0048797638 -0.25734993 -523.73174 0 740800 -523.73174 -523.73174 -0.0040933684 0.00051980034 -0.0085391563 -0.0042607491 -523.73174 0 740809 -523.73174 -523.73174 -0.0065443221 -0.03207853 0.015811645 -0.0033660813 -523.73174 0 Loop time of 0.4773 on 1 procs for 534 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.731003142 -523.731742353 -523.731742353 Force two-norm initial, final = 0.294997 2.92629e-05 Force max component initial, final = 0.24977 2.55728e-05 Final line search alpha, max atom move = 1 2.55728e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39698 | 0.39698 | 0.39698 | 0.0 | 83.17 Neigh | 0.030399 | 0.030399 | 0.030399 | 0.0 | 6.37 Comm | 0.013863 | 0.013863 | 0.013863 | 0.0 | 2.90 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.08 Other | | 0.03559 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 740809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740809 -523.77922 -523.77922 -354.98218 -286.68518 -167.84872 -610.41263 -523.77922 0 740900 -523.78145 -523.78145 -6.2076656 -5.0829369 -6.1722244 -7.3678354 -523.78145 0 741000 -523.78149 -523.78149 -1.4903558 -2.544459 2.7090081 -4.6356165 -523.78149 0 741100 -523.78149 -523.78149 0.18227381 0.46872645 0.10836475 -0.030269776 -523.78149 0 741200 -523.78149 -523.78149 0.0017841663 0.0078946819 0.0058374963 -0.0083796792 -523.78149 0 741229 -523.78149 -523.78149 -0.0077787432 0.034644138 -0.033820557 -0.024159811 -523.78149 0 Loop time of 0.388997 on 1 procs for 420 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.779217716 -523.78149242 -523.78149242 Force two-norm initial, final = 0.579269 4.67772e-05 Force max component initial, final = 0.486621 2.7608e-05 Final line search alpha, max atom move = 1 2.7608e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31559 | 0.31559 | 0.31559 | 0.0 | 81.13 Neigh | 0.03224 | 0.03224 | 0.03224 | 0.0 | 8.29 Comm | 0.011708 | 0.011708 | 0.011708 | 0.0 | 3.01 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.01 Modify | 0.0003345 | 0.0003345 | 0.0003345 | 0.0 | 0.09 Other | | 0.02908 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 741229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741229 -523.85103 -523.85103 -375.64193 -206.19353 -141.28761 -779.44465 -523.85103 0 741300 -523.85424 -523.85424 7.2447308 -10.673962 6.0175789 26.390575 -523.85424 0 741400 -523.85432 -523.85432 -3.9920211 -3.5813673 -6.0386423 -2.3560538 -523.85432 0 741500 -523.85432 -523.85432 -0.28851507 0.93052976 -1.3756939 -0.42038109 -523.85432 0 741600 -523.85432 -523.85432 0.10852639 0.11096781 0.13622282 0.078388545 -523.85432 0 741700 -523.85432 -523.85432 9.3931147e-06 1.2773059e-05 -5.0363226e-05 6.576951e-05 -523.85432 0 741747 -523.85432 -523.85432 -6.0645797e-06 4.2461743e-07 -8.3901891e-06 -1.0228167e-05 -523.85432 0 Loop time of 0.462149 on 1 procs for 518 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 = -523.851033688 -523.85432116 -523.85432116 Force two-norm initial, final = 0.686187 1.146e-08 Force max component initial, final = 0.62109 8.14968e-09 Final line search alpha, max atom move = 1 8.14968e-09 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38437 | 0.38437 | 0.38437 | 0.0 | 83.17 Neigh | 0.029066 | 0.029066 | 0.029066 | 0.0 | 6.29 Comm | 0.013315 | 0.013315 | 0.013315 | 0.0 | 2.88 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.01 Modify | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.09 Other | | 0.03494 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 741747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741747 -523.94298 -523.94298 -339.30808 -10.948929 -107.99687 -898.97843 -523.94298 0 741800 -523.94661 -523.94661 27.406068 47.18411 -10.395364 45.429458 -523.94661 0 741900 -523.94693 -523.94693 -9.2151828 -9.2479032 -9.6320047 -8.7656405 -523.94693 0 742000 -523.94694 -523.94694 -0.016947804 -0.065237604 0.23070117 -0.21630698 -523.94694 0 742100 -523.94694 -523.94694 0.0187989 0.13829252 -0.0085589649 -0.073336851 -523.94694 0 742163 -523.94694 -523.94694 -9.8567748e-06 -0.00073006274 -0.00048530193 0.0011857943 -523.94694 0 Loop time of 0.381253 on 1 procs for 416 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.942979529 -523.946935282 -523.946935282 Force two-norm initial, final = 0.761586 1.18064e-06 Force max component initial, final = 0.716001 9.44445e-07 Final line search alpha, max atom move = 1 9.44445e-07 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30833 | 0.30833 | 0.30833 | 0.0 | 80.87 Neigh | 0.03352 | 0.03352 | 0.03352 | 0.0 | 8.79 Comm | 0.011392 | 0.011392 | 0.011392 | 0.0 | 2.99 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.01 Modify | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.08 Other | | 0.02765 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 86 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 742163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742163 -524.04978 -524.04978 -322.09023 132.63304 -75.872524 -1023.0312 -524.04978 0 742200 -524.05415 -524.05415 -34.892782 -45.868089 -37.961345 -20.848913 -524.05415 0 742300 -524.05445 -524.05445 -4.3101694 -12.342706 -25.094381 24.506579 -524.05445 0 742400 -524.05446 -524.05446 -1.3054926 -0.47985834 -2.4858694 -0.95075003 -524.05446 0 742500 -524.05446 -524.05446 0.01846986 0.24024315 -0.15095902 -0.033874556 -524.05446 0 742584 -524.05446 -524.05446 -3.8501611e-06 8.4093988e-06 -4.2708255e-05 2.2748373e-05 -524.05446 0 Loop time of 0.390038 on 1 procs for 421 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 = -524.049784033 -524.054456345 -524.054456345 Force two-norm initial, final = 0.86802 5.87997e-07 Force max component initial, final = 0.814456 1.39746e-07 Final line search alpha, max atom move = 1 1.39746e-07 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31315 | 0.31315 | 0.31315 | 0.0 | 80.29 Neigh | 0.036663 | 0.036663 | 0.036663 | 0.0 | 9.40 Comm | 0.011774 | 0.011774 | 0.011774 | 0.0 | 3.02 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.01 Modify | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.08 Other | | 0.02809 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 94 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 : 742584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742584 -524.16639 -524.16639 -325.863 208.42573 -43.247864 -1142.7669 -524.16639 0 742600 -524.17081 -524.17081 -117.9264 -185.61917 -109.78686 -58.373176 -524.17081 0 742700 -524.17174 -524.17174 -7.2955779 -40.423507 19.357951 -0.82117767 -524.17174 0 742800 -524.17177 -524.17177 -1.3175844 0.94084273 -6.0984099 1.204814 -524.17177 0 742900 -524.17177 -524.17177 0.040403158 -0.039290406 0.32705754 -0.16655766 -524.17177 0 743000 -524.17177 -524.17177 -0.009347953 0.018499977 -0.00066083049 -0.045883006 -524.17177 0 743100 -524.17177 -524.17177 -0.0002244383 -0.0022384967 0.0012069313 0.00035825053 -524.17177 0 743149 -524.17177 -524.17177 3.0878997e-05 1.1230701e-05 0.00048651039 -0.0004051041 -524.17177 0 Loop time of 0.505912 on 1 procs for 565 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 = -524.16639054 -524.171766923 -524.171766923 Force two-norm initial, final = 0.972743 5.05738e-07 Force max component initial, final = 0.909424 3.87043e-07 Final line search alpha, max atom move = 1 3.87043e-07 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41943 | 0.41943 | 0.41943 | 0.0 | 82.91 Neigh | 0.033821 | 0.033821 | 0.033821 | 0.0 | 6.69 Comm | 0.014645 | 0.014645 | 0.014645 | 0.0 | 2.89 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.08 Other | | 0.03753 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 87 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 : 743149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743149 -524.28764 -524.28764 -371.85764 178.86632 -27.707023 -1266.7322 -524.28764 0 743200 -524.29352 -524.29352 31.770099 32.918437 82.420871 -20.029011 -524.29352 0 743300 -524.29393 -524.29393 -6.2807625 5.7354755 -6.3543639 -18.223399 -524.29393 0 743400 -524.29394 -524.29394 3.283957 2.151773 4.9331816 2.7669165 -524.29394 0 743500 -524.29394 -524.29394 -0.8083431 -1.4937084 -0.35266313 -0.57865774 -524.29394 0 743600 -524.29394 -524.29394 -0.0035720739 -0.0056946201 -0.0023556912 -0.0026659105 -524.29394 0 743649 -524.29394 -524.29394 -0.00091103857 -0.00075416497 -0.0010570738 -0.00092187698 -524.29394 0 Loop time of 0.465444 on 1 procs for 500 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.28763807 -524.293938893 -524.293938893 Force two-norm initial, final = 1.06856 1.63153e-06 Force max component initial, final = 1.00771 8.40613e-07 Final line search alpha, max atom move = 1 8.40613e-07 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37194 | 0.37194 | 0.37194 | 0.0 | 79.91 Neigh | 0.045498 | 0.045498 | 0.045498 | 0.0 | 9.78 Comm | 0.014114 | 0.014114 | 0.014114 | 0.0 | 3.03 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 0.08 Other | | 0.03346 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 118 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 : 743649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743649 -524.41315 -524.41315 -612.25215 -94.111228 -99.341331 -1643.3039 -524.41315 0 743700 -524.42229 -524.42229 16.952079 30.071714 -3.9574563 24.741978 -524.42229 0 743800 -524.42289 -524.42289 -13.726972 -12.96452 -10.838359 -17.378038 -524.42289 0 743900 -524.4229 -524.4229 -2.1447393 -1.1617221 -4.0008246 -1.2716712 -524.4229 0 744000 -524.4229 -524.4229 -0.49905909 -0.75639892 -0.12005309 -0.62072527 -524.4229 0 744100 -524.4229 -524.4229 0.055024786 0.043603285 0.060468968 0.061002104 -524.4229 0 744111 -524.4229 -524.4229 0.0040153348 0.0043958243 0.0039020872 0.0037480928 -524.4229 0 Loop time of 0.439359 on 1 procs for 462 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.41314867 -524.422898287 -524.422898287 Force two-norm initial, final = 1.36286 9.17719e-06 Force max component initial, final = 1.30676 3.49303e-06 Final line search alpha, max atom move = 1 3.49303e-06 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34376 | 0.34376 | 0.34376 | 0.0 | 78.24 Neigh | 0.05035 | 0.05035 | 0.05035 | 0.0 | 11.46 Comm | 0.013652 | 0.013652 | 0.013652 | 0.0 | 3.11 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.01 Modify | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.08 Other | | 0.03118 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 132 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 744111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744111 -524.54979 -524.54979 -728.12247 -189.71764 -128.71216 -1865.9376 -524.54979 0 744200 -524.56043 -524.56043 63.500975 -19.376865 37.401516 172.47827 -524.56043 0 744300 -524.56064 -524.56064 -4.9567992 -23.971977 7.5998486 1.5017302 -524.56064 0 744400 -524.56067 -524.56067 -0.98091729 3.1615496 0.36265999 -6.4669615 -524.56067 0 744500 -524.56067 -524.56067 -1.388933 -1.0058908 -2.5921429 -0.56876534 -524.56067 0 744600 -524.56067 -524.56067 -0.29273892 -0.069257081 -0.39351224 -0.41544743 -524.56067 0 744700 -524.56067 -524.56067 -0.1087322 -0.0058561428 -0.15552863 -0.16481182 -524.56067 0 744800 -524.56067 -524.56067 -0.067243569 -0.13977726 0.040133167 -0.10208661 -524.56067 0 744829 -524.56067 -524.56067 0.03996507 0.00095838878 0.039024005 0.079912816 -524.56067 0 Loop time of 0.669826 on 1 procs for 718 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 = -524.549793308 -524.560669976 -524.560669976 Force two-norm initial, final = 1.54444 9.35237e-05 Force max component initial, final = 1.48286 6.35128e-05 Final line search alpha, max atom move = 1 6.35128e-05 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53277 | 0.53277 | 0.53277 | 0.0 | 79.54 Neigh | 0.067939 | 0.067939 | 0.067939 | 0.0 | 10.14 Comm | 0.020563 | 0.020563 | 0.020563 | 0.0 | 3.07 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.01 Modify | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.08 Other | | 0.04795 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 176 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 : 744829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744829 -524.68772 -524.68772 -606.57623 -115.79833 -44.02047 -1659.9099 -524.68772 0 744900 -524.69571 -524.69571 27.551375 8.6309183 69.966608 4.0565993 -524.69571 0 745000 -524.69597 -524.69597 -2.214326 -3.9935221 -5.5415612 2.8921053 -524.69597 0 745100 -524.69597 -524.69597 0.42257348 0.61711612 0.78354287 -0.13293856 -524.69597 0 745200 -524.69597 -524.69597 1.3595096 2.0466614 1.5703378 0.46152974 -524.69597 0 745300 -524.69597 -524.69597 -0.016934248 -0.014112181 -0.029548378 -0.0071421853 -524.69597 0 745306 -524.69597 -524.69597 -0.013748093 -0.016510483 -0.010462942 -0.014270853 -524.69597 0 Loop time of 0.435077 on 1 procs for 477 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.687718857 -524.695974475 -524.695974475 Force two-norm initial, final = 1.36997 1.99996e-05 Force max component initial, final = 1.31827 1.31041e-05 Final line search alpha, max atom move = 1 1.31041e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3534 | 0.3534 | 0.3534 | 0.0 | 81.23 Neigh | 0.036089 | 0.036089 | 0.036089 | 0.0 | 8.29 Comm | 0.013012 | 0.013012 | 0.013012 | 0.0 | 2.99 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.07 Other | | 0.0322 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 93 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 745306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745306 -524.80837 -524.80837 -506.4567 -176.8041 10.577335 -1353.1433 -524.80837 0 745400 -524.81371 -524.81371 -16.641485 -6.489236 0.0022506614 -43.437468 -524.81371 0 745500 -524.81376 -524.81376 0.932094 9.8219146 -4.0969621 -2.9286705 -524.81376 0 745600 -524.81376 -524.81376 0.054756985 0.16618075 0.13272007 -0.13462986 -524.81376 0 745700 -524.81376 -524.81376 -0.011325516 -0.0039961147 -0.017529282 -0.012451152 -524.81376 0 745800 -524.81376 -524.81376 -0.00020433756 -0.00022200977 -0.00019173613 -0.00019926679 -524.81376 0 745883 -524.81376 -524.81376 4.3432386e-07 1.0862308e-06 7.7995243e-07 -5.6321161e-07 -524.81376 0 Loop time of 0.519048 on 1 procs for 577 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.808367299 -524.813764614 -524.813764614 Force two-norm initial, final = 1.12573 1.16799e-09 Force max component initial, final = 1.0741 8.61848e-10 Final line search alpha, max atom move = 1 8.61848e-10 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42772 | 0.42772 | 0.42772 | 0.0 | 82.41 Neigh | 0.036574 | 0.036574 | 0.036574 | 0.0 | 7.05 Comm | 0.015306 | 0.015306 | 0.015306 | 0.0 | 2.95 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.08 Other | | 0.03896 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 745883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745883 -524.90129 -524.90129 -457.54953 -360.95662 19.603661 -1031.2956 -524.90129 0 745900 -524.90389 -524.90389 11.991037 21.147178 24.178284 -9.3523502 -524.90389 0 746000 -524.90441 -524.90441 -4.1896208 -4.7255357 -5.5627836 -2.2805429 -524.90441 0 746100 -524.90442 -524.90442 2.8638256 2.0629238 3.2145476 3.3140055 -524.90442 0 746200 -524.90442 -524.90442 0.43213986 1.4065808 0.88175339 -0.99191461 -524.90442 0 746300 -524.90442 -524.90442 -0.0050092884 -0.098406445 -0.0037116111 0.087090191 -524.90442 0 746380 -524.90442 -524.90442 0.008739043 0.0080958734 0.013175828 0.0049454278 -524.90442 0 Loop time of 0.430909 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 = -524.901287954 -524.904420876 -524.904420876 Force two-norm initial, final = 0.900468 1.73781e-05 Force max component initial, final = 0.818317 1.0451e-05 Final line search alpha, max atom move = 1 1.0451e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36747 | 0.36747 | 0.36747 | 0.0 | 85.28 Neigh | 0.017679 | 0.017679 | 0.017679 | 0.0 | 4.10 Comm | 0.011952 | 0.011952 | 0.011952 | 0.0 | 2.77 Output | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.01 Modify | 0.00040054 | 0.00040054 | 0.00040054 | 0.0 | 0.09 Other | | 0.03335 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 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 : 746380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746380 -524.96007 -524.96007 -334.40806 -458.65839 106.43919 -651.00498 -524.96007 0 746400 -524.96117 -524.96117 -8.5995112 -19.391758 -20.389066 13.982291 -524.96117 0 746500 -524.96132 -524.96132 7.3402718 6.3027991 8.8785039 6.8395125 -524.96132 0 746600 -524.96132 -524.96132 0.61214565 0.5698679 0.56869625 0.69787279 -524.96132 0 746700 -524.96132 -524.96132 0.0090969397 0.0064489472 0.011549613 0.0092922589 -524.96132 0 746733 -524.96132 -524.96132 -2.7598365e-05 -0.0090829558 -0.0051277237 0.014127884 -524.96132 0 Loop time of 0.317285 on 1 procs for 353 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 = -524.960070843 -524.961321086 -524.961321086 Force two-norm initial, final = 0.656184 1.40289e-05 Force max component initial, final = 0.516405 1.12067e-05 Final line search alpha, max atom move = 1 1.12067e-05 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2619 | 0.2619 | 0.2619 | 0.0 | 82.54 Neigh | 0.022268 | 0.022268 | 0.022268 | 0.0 | 7.02 Comm | 0.0092185 | 0.0092185 | 0.0092185 | 0.0 | 2.91 Output | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.02 Modify | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.08 Other | | 0.02359 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19559 ave 19559 max 19559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19559 Ave neighs/atom = 168.612 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 : 746733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746733 -524.98072 -524.98072 -184.18248 -508.47457 216.92627 -260.99915 -524.98072 0 746800 -524.98095 -524.98095 7.2825833 14.498676 -0.77809017 8.127164 -524.98095 0 746900 -524.98095 -524.98095 1.6403436 0.88253611 2.2135836 1.8249112 -524.98095 0 747000 -524.98095 -524.98095 0.3309949 0.45083071 0.25902735 0.28312664 -524.98095 0 747100 -524.98095 -524.98095 0.0049002149 0.0058523546 0.00057263396 0.0082756562 -524.98095 0 747188 -524.98095 -524.98095 0.0026277003 0.0026827841 0.0024851621 0.0027151546 -524.98095 0 Loop time of 0.387338 on 1 procs for 455 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.980718009 -524.980953772 -524.980953772 Force two-norm initial, final = 0.488703 3.64073e-06 Force max component initial, final = 0.403261 2.15324e-06 Final line search alpha, max atom move = 1 2.15324e-06 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33657 | 0.33657 | 0.33657 | 0.0 | 86.89 Neigh | 0.0099485 | 0.0099485 | 0.0099485 | 0.0 | 2.57 Comm | 0.010401 | 0.010401 | 0.010401 | 0.0 | 2.69 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.01 Modify | 0.00032234 | 0.00032234 | 0.00032234 | 0.0 | 0.08 Other | | 0.03005 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19559 ave 19559 max 19559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19559 Ave neighs/atom = 168.612 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 : 747188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747188 -524.96472 -524.96472 -42.005112 -527.13071 305.88051 95.234859 -524.96472 0 747200 -524.96482 -524.96482 4.4324872 6.0141021 4.3015967 2.9817629 -524.96482 0 747300 -524.96482 -524.96482 0.0080191196 -0.014303895 0.0047717652 0.033589489 -524.96482 0 747400 -524.96482 -524.96482 0.00063504576 0.00070736032 0.0011669753 3.0801701e-05 -524.96482 0 747500 -524.96482 -524.96482 1.1522972e-05 -6.3489426e-06 -8.6233605e-06 4.9541221e-05 -524.96482 0 747589 -524.96482 -524.96482 8.5449417e-07 6.7754573e-07 1.0051025e-06 8.8083434e-07 -524.96482 0 Loop time of 0.336981 on 1 procs for 401 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 = -524.96471978 -524.964821833 -524.964821833 Force two-norm initial, final = 0.489923 4.00368e-09 Force max component initial, final = 0.418012 8.22824e-10 Final line search alpha, max atom move = 1 8.22824e-10 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29409 | 0.29409 | 0.29409 | 0.0 | 87.27 Neigh | 0.006953 | 0.006953 | 0.006953 | 0.0 | 2.06 Comm | 0.009042 | 0.009042 | 0.009042 | 0.0 | 2.68 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.01 Modify | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.09 Other | | 0.02655 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 747589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747589 -524.91863 -524.91863 89.33787 -490.86681 362.95086 395.92957 -524.91863 0 747600 -524.91908 -524.91908 -19.653481 -19.139632 -30.647253 -9.1735566 -524.91908 0 747700 -524.91918 -524.91918 4.6203962 -2.0427609 3.778732 12.125217 -524.91918 0 747800 -524.91918 -524.91918 0.80496192 -0.26568064 -0.87969631 3.5602627 -524.91918 0 747900 -524.91918 -524.91918 0.56342347 0.91739397 -0.2100827 0.98295915 -524.91918 0 748000 -524.91918 -524.91918 0.00069792862 0.030876151 -0.013729848 -0.015052517 -524.91918 0 748068 -524.91918 -524.91918 -0.00059339096 0.00040228117 0.00042593351 -0.0026083876 -524.91918 0 Loop time of 0.41266 on 1 procs for 479 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.918631569 -524.919178026 -524.919178026 Force two-norm initial, final = 0.585926 4.28426e-06 Force max component initial, final = 0.389247 2.06824e-06 Final line search alpha, max atom move = 1 2.06824e-06 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35279 | 0.35279 | 0.35279 | 0.0 | 85.49 Neigh | 0.016183 | 0.016183 | 0.016183 | 0.0 | 3.92 Comm | 0.011417 | 0.011417 | 0.011417 | 0.0 | 2.77 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.09 Other | | 0.03185 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 748068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748068 -524.85251 -524.85251 218.5922 -368.85331 391.36969 633.26023 -524.85251 0 748100 -524.85366 -524.85366 -113.99522 -126.85171 -72.178086 -142.95587 -524.85366 0 748200 -524.85374 -524.85374 0.12332642 -4.2751079 1.6612581 2.983829 -524.85374 0 748300 -524.85374 -524.85374 -0.0074046367 0.12611616 -0.27779012 0.12946005 -524.85374 0 748318 -524.85374 -524.85374 0.035255674 0.029890392 -0.054836712 0.13071334 -524.85374 0 Loop time of 0.227838 on 1 procs for 250 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.852509906 -524.853739989 -524.853739989 Force two-norm initial, final = 0.677678 0.000126158 Force max component initial, final = 0.502192 0.000103653 Final line search alpha, max atom move = 1 0.000103653 Iterations, force evaluations = 250 500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18406 | 0.18406 | 0.18406 | 0.0 | 80.78 Neigh | 0.020077 | 0.020077 | 0.020077 | 0.0 | 8.81 Comm | 0.0068164 | 0.0068164 | 0.0068164 | 0.0 | 2.99 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.01 Modify | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.08 Other | | 0.01667 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 748318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748318 -524.77839 -524.77839 352.19308 -145.95335 396.24243 806.29018 -524.77839 0 748400 -524.78025 -524.78025 -6.5163579 -31.911451 -2.0109148 14.373292 -524.78025 0 748500 -524.78029 -524.78029 7.611436 3.485861 6.5777856 12.770661 -524.78029 0 748600 -524.78029 -524.78029 -2.2236171 -7.5612938 1.5500736 -0.65963111 -524.78029 0 748700 -524.7803 -524.7803 0.075009721 0.25002712 -0.2553516 0.23035364 -524.7803 0 748800 -524.7803 -524.7803 -0.034617328 0.3864377 -0.59495888 0.1046692 -524.7803 0 748900 -524.7803 -524.7803 0.00016710221 -0.028418742 0.013341701 0.015578347 -524.7803 0 749000 -524.7803 -524.7803 -0.0057829463 -0.019621453 -0.01028252 0.012555134 -524.7803 0 749100 -524.7803 -524.7803 0.00012018758 0.00012099473 0.00012960361 0.00010996442 -524.7803 0 749107 -524.7803 -524.7803 -0.00013210352 -7.1721448e-05 -0.00011202684 -0.00021256229 -524.7803 0 Loop time of 0.707156 on 1 procs for 789 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.778389507 -524.780296118 -524.780296118 Force two-norm initial, final = 0.748182 2.23426e-07 Force max component initial, final = 0.639502 1.6859e-07 Final line search alpha, max atom move = 1 1.6859e-07 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58297 | 0.58297 | 0.58297 | 0.0 | 82.44 Neigh | 0.049086 | 0.049086 | 0.049086 | 0.0 | 6.94 Comm | 0.020979 | 0.020979 | 0.020979 | 0.0 | 2.97 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.08 Other | | 0.05345 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 126 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 : 749107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749107 -524.70854 -524.70854 464.42792 114.05082 373.99279 905.24014 -524.70854 0 749200 -524.71087 -524.71087 3.9055189 -10.370286 14.658284 7.4285586 -524.71087 0 749300 -524.71089 -524.71089 -0.079933841 -0.44178508 0.13634314 0.065640416 -524.71089 0 749400 -524.71089 -524.71089 0.037871263 0.10496984 -0.34725239 0.35589634 -524.71089 0 749500 -524.71089 -524.71089 -0.057024218 0.41406117 0.11242605 -0.69755988 -524.71089 0 749557 -524.71089 -524.71089 4.8761824e-05 0.0061533785 0.0066493286 -0.012656422 -524.71089 0 Loop time of 0.408673 on 1 procs for 450 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 = -524.708539378 -524.710893634 -524.710893634 Force two-norm initial, final = 0.810601 1.36752e-05 Force max component initial, final = 0.718152 1.00411e-05 Final line search alpha, max atom move = 1 1.00411e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33161 | 0.33161 | 0.33161 | 0.0 | 81.14 Neigh | 0.034038 | 0.034038 | 0.034038 | 0.0 | 8.33 Comm | 0.012274 | 0.012274 | 0.012274 | 0.0 | 3.00 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.01 Modify | 0.00030446 | 0.00030446 | 0.00030446 | 0.0 | 0.07 Other | | 0.0304 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 87 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 : 749557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749557 -524.65162 -524.65162 458.91512 183.40017 303.19056 890.15462 -524.65162 0 749600 -524.65371 -524.65371 5.5531663 38.870897 -42.40997 20.198572 -524.65371 0 749700 -524.6538 -524.6538 -1.1996324 0.543573 -0.63882397 -3.5036462 -524.6538 0 749800 -524.6538 -524.6538 1.2287333 2.0909305 1.1743012 0.42096811 -524.6538 0 749900 -524.6538 -524.6538 0.62703859 1.3753019 0.70571861 -0.19990476 -524.6538 0 750000 -524.6538 -524.6538 -0.037351438 -0.012087211 -0.050014014 -0.049953089 -524.6538 0 750029 -524.6538 -524.6538 0.00014785336 -0.0058369812 0.0027039961 0.0035765452 -524.6538 0 Loop time of 0.415321 on 1 procs for 472 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 = -524.651618261 -524.653797908 -524.653797908 Force two-norm initial, final = 0.784823 6.14222e-06 Force max component initial, final = 0.706408 4.63341e-06 Final line search alpha, max atom move = 1 4.63341e-06 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34748 | 0.34748 | 0.34748 | 0.0 | 83.67 Neigh | 0.024032 | 0.024032 | 0.024032 | 0.0 | 5.79 Comm | 0.011936 | 0.011936 | 0.011936 | 0.0 | 2.87 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.01 Modify | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.09 Other | | 0.03145 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 750029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750029 -524.6096 -524.6096 397.29144 155.91825 221.50943 814.44663 -524.6096 0 750100 -524.61127 -524.61127 -13.79733 -42.363481 -47.154042 48.125533 -524.61127 0 750200 -524.61129 -524.61129 1.8438746 2.6707957 1.4852794 1.3755486 -524.61129 0 750300 -524.61129 -524.61129 0.63060789 -0.52925173 1.4373054 0.98376997 -524.61129 0 750400 -524.6113 -524.6113 0.13428501 -0.19849675 -0.034815026 0.63616681 -524.6113 0 750500 -524.6113 -524.6113 0.04413338 0.087921524 0.028302324 0.016176291 -524.6113 0 750600 -524.6113 -524.6113 0.01713688 -0.065805311 0.042824813 0.07439114 -524.6113 0 750700 -524.6113 -524.6113 0.031432579 -0.0076426903 0.041663867 0.060276561 -524.6113 0 750759 -524.6113 -524.6113 -0.00036654615 -0.0015233477 -0.007906286 0.0083299952 -524.6113 0 Loop time of 0.625159 on 1 procs for 730 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.609600767 -524.611295175 -524.611295175 Force two-norm initial, final = 0.699525 1.65501e-05 Force max component initial, final = 0.646538 6.61276e-06 Final line search alpha, max atom move = 1 6.61276e-06 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53576 | 0.53576 | 0.53576 | 0.0 | 85.70 Neigh | 0.023196 | 0.023196 | 0.023196 | 0.0 | 3.71 Comm | 0.0173 | 0.0173 | 0.0173 | 0.0 | 2.77 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.09 Other | | 0.04829 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 750759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750759 -524.58209 -524.58209 281.60789 5.4731269 150.32194 689.0286 -524.58209 0 750800 -524.58306 -524.58306 5.6901752 12.528809 2.3349769 2.2067393 -524.58306 0 750900 -524.58314 -524.58314 -1.0919125 -1.0187651 -3.7948439 1.5378714 -524.58314 0 751000 -524.58314 -524.58314 -0.46198653 0.030775443 -1.2486606 -0.16807444 -524.58314 0 751100 -524.58314 -524.58314 -0.22936588 0.18389614 -0.26100778 -0.61098599 -524.58314 0 751200 -524.58314 -524.58314 -0.01248607 -0.00095614246 -0.038483152 0.0019810846 -524.58314 0 751300 -524.58314 -524.58314 -0.0071264272 -0.0054318428 -0.0081607284 -0.0077867103 -524.58314 0 751323 -524.58314 -524.58314 0.00022797992 -0.00073474215 -9.8517285e-05 0.0015171992 -524.58314 0 Loop time of 0.485062 on 1 procs for 564 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.58209416 -524.583143997 -524.583143997 Force two-norm initial, final = 0.570492 2.38541e-06 Force max component initial, final = 0.54714 1.20473e-06 Final line search alpha, max atom move = 1 1.20473e-06 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41541 | 0.41541 | 0.41541 | 0.0 | 85.64 Neigh | 0.018514 | 0.018514 | 0.018514 | 0.0 | 3.82 Comm | 0.013379 | 0.013379 | 0.013379 | 0.0 | 2.76 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.01 Modify | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.08 Other | | 0.03728 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 751323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751323 -524.56589 -524.56589 210.15941 -34.73781 87.139599 578.07645 -524.56589 0 751400 -524.56648 -524.56648 21.035601 34.486122 10.642025 17.978656 -524.56648 0 751500 -524.56651 -524.56651 -0.6725504 -1.2261603 0.031187284 -0.82267819 -524.56651 0 751600 -524.56651 -524.56651 -0.30121336 -0.019304987 -0.88802521 0.003690109 -524.56651 0 751700 -524.56651 -524.56651 0.00025525993 0.010166474 -0.013112464 0.0037117697 -524.56651 0 751736 -524.56651 -524.56651 0.0053517114 -0.00084121174 0.010023712 0.0068726342 -524.56651 0 Loop time of 0.35414 on 1 procs for 413 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 = -524.565890328 -524.566506932 -524.566506932 Force two-norm initial, final = 0.470005 9.89006e-06 Force max component initial, final = 0.45914 7.96301e-06 Final line search alpha, max atom move = 1 7.96301e-06 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30107 | 0.30107 | 0.30107 | 0.0 | 85.01 Neigh | 0.015329 | 0.015329 | 0.015329 | 0.0 | 4.33 Comm | 0.0099468 | 0.0099468 | 0.0099468 | 0.0 | 2.81 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.08 Other | | 0.02744 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 751736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751736 -524.56094 -524.56094 195.28187 76.773101 30.693486 478.37903 -524.56094 0 751800 -524.56128 -524.56128 15.970675 9.6839006 18.227399 20.000724 -524.56128 0 751900 -524.5613 -524.5613 -1.0666991 0.30866482 -0.35825931 -3.1505029 -524.5613 0 752000 -524.5613 -524.5613 -0.11351937 -0.053031375 -0.1371274 -0.15039935 -524.5613 0 752064 -524.5613 -524.5613 -0.00062490561 4.0538543e-05 -0.0014380888 -0.00047716657 -524.5613 0 Loop time of 0.283302 on 1 procs for 328 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.560941046 -524.561297797 -524.561297797 Force two-norm initial, final = 0.387919 1.25295e-06 Force max component initial, final = 0.380023 1.14265e-06 Final line search alpha, max atom move = 1 1.14265e-06 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23869 | 0.23869 | 0.23869 | 0.0 | 84.25 Neigh | 0.014518 | 0.014518 | 0.014518 | 0.0 | 5.12 Comm | 0.0080659 | 0.0080659 | 0.0080659 | 0.0 | 2.85 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.01 Modify | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.08 Other | | 0.02177 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 752064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752064 -524.56683 -524.56683 144.05809 138.56354 -30.04536 323.65608 -524.56683 0 752100 -524.56696 -524.56696 -12.686789 -15.093562 -15.133384 -7.8334201 -524.56696 0 752200 -524.56698 -524.56698 3.6850146 5.1343843 1.7174897 4.2031699 -524.56698 0 752300 -524.56698 -524.56698 1.5720274 2.4242152 -1.018405 3.3102719 -524.56698 0 752400 -524.56698 -524.56698 1.8408404 0.22850433 2.5369557 2.757061 -524.56698 0 752500 -524.56698 -524.56698 0.30506246 0.17414733 1.7282064 -0.98716634 -524.56698 0 752600 -524.56698 -524.56698 0.02940677 0.073176247 -0.048584382 0.063628445 -524.56698 0 752640 -524.56698 -524.56698 0.01239647 0.047007894 -0.0014015618 -0.0084169219 -524.56698 0 Loop time of 0.484752 on 1 procs for 576 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.566828112 -524.56698214 -524.56698214 Force two-norm initial, final = 0.283575 3.82651e-05 Force max component initial, final = 0.257152 3.73514e-05 Final line search alpha, max atom move = 1 3.73514e-05 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42101 | 0.42101 | 0.42101 | 0.0 | 86.85 Neigh | 0.011579 | 0.011579 | 0.011579 | 0.0 | 2.39 Comm | 0.013276 | 0.013276 | 0.013276 | 0.0 | 2.74 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.09 Other | | 0.0384 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 752640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752640 -524.58411 -524.58411 -32.747817 -51.173116 -108.51591 61.445576 -524.58411 0 752700 -524.58431 -524.58431 -1.1179797 -2.0725954 0.24320866 -1.5245525 -524.58431 0 752800 -524.58431 -524.58431 0.00099538414 0.12568783 -0.01809497 -0.10460671 -524.58431 0 752867 -524.58431 -524.58431 -0.059126947 -0.10174453 -0.0072974131 -0.068338896 -524.58431 0 Loop time of 0.189354 on 1 procs for 227 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 = -524.584114451 -524.584307678 -524.584307678 Force two-norm initial, final = 0.134568 9.94741e-05 Force max component initial, final = 0.0862277 8.08463e-05 Final line search alpha, max atom move = 1 8.08463e-05 Iterations, force evaluations = 227 454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16477 | 0.16477 | 0.16477 | 0.0 | 87.02 Neigh | 0.003907 | 0.003907 | 0.003907 | 0.0 | 2.06 Comm | 0.0052714 | 0.0052714 | 0.0052714 | 0.0 | 2.78 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.01 Modify | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.08 Other | | 0.01522 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 752867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752867 -524.61443 -524.61443 -150.70304 -124.05767 -178.72785 -149.32359 -524.61443 0 752900 -524.61495 -524.61495 -10.923217 6.0615857 -18.831241 -19.999997 -524.61495 0 753000 -524.61497 -524.61497 0.3001063 1.0311826 -1.3783026 1.2474389 -524.61497 0 753100 -524.61497 -524.61497 0.030873739 0.016995816 0.041011673 0.034613728 -524.61497 0 753148 -524.61497 -524.61497 -0.00047841062 -0.0038706125 0.0019273516 0.00050802902 -524.61497 0 Loop time of 0.230529 on 1 procs for 281 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 = -524.614426102 -524.614971911 -524.614971911 Force two-norm initial, final = 0.242132 3.76824e-06 Force max component initial, final = 0.142014 3.07524e-06 Final line search alpha, max atom move = 1 3.07524e-06 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20363 | 0.20363 | 0.20363 | 0.0 | 88.33 Neigh | 0.0015452 | 0.0015452 | 0.0015452 | 0.0 | 0.67 Comm | 0.0061631 | 0.0061631 | 0.0061631 | 0.0 | 2.67 Output | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.02 Modify | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.09 Other | | 0.01895 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 753148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753148 -524.65739 -524.65739 -237.89386 -180.11409 -251.30734 -282.26017 -524.65739 0 753200 -524.65833 -524.65833 1.6128373 107.24988 -12.43818 -89.973191 -524.65833 0 753300 -524.65836 -524.65836 -0.79601233 1.0964451 -0.39331833 -3.0911638 -524.65836 0 753400 -524.65836 -524.65836 -0.17748953 -1.0185446 0.50899729 -0.022921242 -524.65836 0 753500 -524.65836 -524.65836 0.28938062 -0.88789109 0.89882549 0.85720745 -524.65836 0 753600 -524.65836 -524.65836 -0.12683828 -0.10563489 -0.12565711 -0.14922285 -524.65836 0 753700 -524.65836 -524.65836 -0.0016413511 -0.029138724 -0.010275895 0.034490566 -524.65836 0 753800 -524.65836 -524.65836 -0.001841412 -0.001835868 0.017555073 -0.021243441 -524.65836 0 753815 -524.65836 -524.65836 -0.0011015812 -0.0030833374 -0.0068769079 0.0066555019 -524.65836 0 Loop time of 0.560903 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 = -524.657386318 -524.658362647 -524.658362647 Force two-norm initial, final = 0.365377 1.33908e-05 Force max component initial, final = 0.224248 5.46256e-06 Final line search alpha, max atom move = 1 5.46256e-06 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48455 | 0.48455 | 0.48455 | 0.0 | 86.39 Neigh | 0.015428 | 0.015428 | 0.015428 | 0.0 | 2.75 Comm | 0.015553 | 0.015553 | 0.015553 | 0.0 | 2.77 Output | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.02 Modify | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.09 Other | | 0.04479 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 753815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753815 -524.71025 -524.71025 -208.60436 -39.730896 -287.00545 -299.07674 -524.71025 0 753900 -524.71126 -524.71126 3.2598867 15.735208 -2.3076702 -3.6478779 -524.71126 0 754000 -524.71126 -524.71126 -0.39321714 -1.0204021 0.034905288 -0.19415463 -524.71126 0 754100 -524.71126 -524.71126 0.02030526 0.042171385 -0.07168549 0.090429885 -524.71126 0 754200 -524.71126 -524.71126 -0.0030612176 -0.048936757 -0.041045383 0.080798488 -524.71126 0 754246 -524.71126 -524.71126 -0.00048625001 -0.00071536263 -0.00014935958 -0.00059402781 -524.71126 0 Loop time of 0.36402 on 1 procs for 431 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.710252189 -524.711257835 -524.711257835 Force two-norm initial, final = 0.364537 7.76743e-07 Force max component initial, final = 0.237558 5.681e-07 Final line search alpha, max atom move = 1 5.681e-07 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3127 | 0.3127 | 0.3127 | 0.0 | 85.90 Neigh | 0.012321 | 0.012321 | 0.012321 | 0.0 | 3.38 Comm | 0.010146 | 0.010146 | 0.010146 | 0.0 | 2.79 Output | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.01 Modify | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.09 Other | | 0.0285 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 754246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754246 -524.76418 -524.76418 -110.35848 200.70257 -283.63477 -248.14324 -524.76418 0 754300 -524.76487 -524.76487 -2.997801 2.3698981 -0.85065514 -10.512646 -524.76487 0 754400 -524.76489 -524.76489 -1.5786264 -0.62989608 -1.8103278 -2.2956554 -524.76489 0 754500 -524.76489 -524.76489 -0.75823088 -0.31655126 -0.63677418 -1.3213672 -524.76489 0 754600 -524.76489 -524.76489 -0.11862231 -0.12240567 -0.10729109 -0.12617017 -524.76489 0 754700 -524.76489 -524.76489 -0.00022032311 -0.0041774813 0.0043090844 -0.00079257239 -524.76489 0 754703 -524.76489 -524.76489 0.0011861537 0.00194128 0.0016496471 -3.2466051e-05 -524.76489 0 Loop time of 0.384024 on 1 procs for 457 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.764177246 -524.764890165 -524.764890165 Force two-norm initial, final = 0.363069 2.12799e-06 Force max component initial, final = 0.225249 1.54132e-06 Final line search alpha, max atom move = 1 1.54132e-06 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33121 | 0.33121 | 0.33121 | 0.0 | 86.25 Neigh | 0.011579 | 0.011579 | 0.011579 | 0.0 | 3.02 Comm | 0.010603 | 0.010603 | 0.010603 | 0.0 | 2.76 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.08 Other | | 0.03024 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 754703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754703 -524.8083 -524.8083 -32.900562 360.80217 -259.78034 -199.72352 -524.8083 0 754800 -524.80869 -524.80869 -3.8212714 -10.285359 2.8698084 -4.0482636 -524.80869 0 754900 -524.8087 -524.8087 -0.35660768 0.38598341 -0.62034043 -0.83546603 -524.8087 0 755000 -524.8087 -524.8087 -0.45344916 0.47876968 -0.95379852 -0.88531864 -524.8087 0 755100 -524.8087 -524.8087 -0.00034681679 0.00047959587 0.00093670276 -0.002456749 -524.8087 0 755109 -524.8087 -524.8087 0.0017641209 0.0034144893 0.0038521963 -0.001974323 -524.8087 0 Loop time of 0.366291 on 1 procs for 406 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 = -524.80829977 -524.808700244 -524.808700244 Force two-norm initial, final = 0.397967 5.39518e-06 Force max component initial, final = 0.286499 3.05912e-06 Final line search alpha, max atom move = 1 3.05912e-06 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29512 | 0.29512 | 0.29512 | 0.0 | 80.57 Neigh | 0.0328 | 0.0328 | 0.0328 | 0.0 | 8.95 Comm | 0.011041 | 0.011041 | 0.011041 | 0.0 | 3.01 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.01 Modify | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.09 Other | | 0.02696 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755109 -524.83317 -524.83317 -15.25229 397.72287 -222.31636 -221.16338 -524.83317 0 755200 -524.83337 -524.83337 4.6665145 3.6167153 6.0910913 4.2917367 -524.83337 0 755300 -524.83337 -524.83337 1.6098831 2.508238 1.7363434 0.58506788 -524.83337 0 755400 -524.83337 -524.83337 0.92510852 0.86928806 0.93435399 0.97168351 -524.83337 0 755500 -524.83337 -524.83337 0.053567935 0.21535349 -0.078780139 0.024130458 -524.83337 0 755600 -524.83337 -524.83337 0.0050454276 0.015003391 0.011635925 -0.011503034 -524.83337 0 755678 -524.83337 -524.83337 0.00012883461 0.0039294863 -0.0092841293 0.0057411468 -524.83337 0 Loop time of 0.475034 on 1 procs for 569 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.833168335 -524.833374262 -524.833374262 Force two-norm initial, final = 0.405113 9.24501e-06 Force max component initial, final = 0.3158 7.37239e-06 Final line search alpha, max atom move = 1 7.37239e-06 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40876 | 0.40876 | 0.40876 | 0.0 | 86.05 Neigh | 0.015002 | 0.015002 | 0.015002 | 0.0 | 3.16 Comm | 0.013352 | 0.013352 | 0.013352 | 0.0 | 2.81 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.01 Modify | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.09 Other | | 0.03744 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 40 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755678 -524.83283 -524.83283 6.6230601 376.46627 -165.06035 -191.53674 -524.83283 0 755700 -524.8329 -524.8329 0.64766482 7.7098274 -13.07362 7.3067871 -524.8329 0 755800 -524.83292 -524.83292 0.03992382 1.0872527 -0.72061299 -0.24686824 -524.83292 0 755900 -524.83292 -524.83292 0.013334708 0.010660512 0.012477451 0.01686616 -524.83292 0 755981 -524.83292 -524.83292 -0.00069535193 -0.00080781447 -0.00080679327 -0.00047144805 -524.83292 0 Loop time of 0.25936 on 1 procs for 303 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.832830301 -524.832917001 -524.832917001 Force two-norm initial, final = 0.360711 1.58758e-06 Force max component initial, final = 0.29891 6.41275e-07 Final line search alpha, max atom move = 1 6.41275e-07 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21904 | 0.21904 | 0.21904 | 0.0 | 84.45 Neigh | 0.011949 | 0.011949 | 0.011949 | 0.0 | 4.61 Comm | 0.007417 | 0.007417 | 0.007417 | 0.0 | 2.86 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.01 Modify | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.08 Other | | 0.0207 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755981 -524.8042 -524.8042 99.429994 355.39222 -85.140217 28.037975 -524.8042 0 756000 -524.80445 -524.80445 18.663526 25.746344 32.129942 -1.8857087 -524.80445 0 756100 -524.80446 -524.80446 0.25880183 0.021048605 0.34430616 0.41105074 -524.80446 0 756200 -524.80446 -524.80446 0.018270809 0.020404498 -0.0076427021 0.042050632 -524.80446 0 756251 -524.80446 -524.80446 -0.00012418118 0.00061726884 -0.00048369846 -0.00050611391 -524.80446 0 Loop time of 0.228042 on 1 procs for 270 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.8041986 -524.8044641 -524.8044641 Force two-norm initial, final = 0.304189 8.68513e-07 Force max component initial, final = 0.282173 4.90074e-07 Final line search alpha, max atom move = 1 4.90074e-07 Iterations, force evaluations = 270 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19447 | 0.19447 | 0.19447 | 0.0 | 85.28 Neigh | 0.009043 | 0.009043 | 0.009043 | 0.0 | 3.97 Comm | 0.0064528 | 0.0064528 | 0.0064528 | 0.0 | 2.83 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.02 Modify | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.09 Other | | 0.01784 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 756251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756251 -524.74697 -524.74697 204.10924 295.89735 -13.290295 329.72067 -524.74697 0 756300 -524.74813 -524.74813 10.335191 12.167337 12.186176 6.6520612 -524.74813 0 756400 -524.74816 -524.74816 1.2825842 1.4492323 4.1410772 -1.7425568 -524.74816 0 756500 -524.74816 -524.74816 0.15662134 0.07372227 0.1973714 0.19877034 -524.74816 0 756521 -524.74816 -524.74816 -0.027262881 -0.033190818 -0.011174341 -0.037423483 -524.74816 0 Loop time of 0.23465 on 1 procs for 270 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 = -524.746973929 -524.748156417 -524.748156417 Force two-norm initial, final = 0.390057 5.16384e-05 Force max component initial, final = 0.261812 2.9717e-05 Final line search alpha, max atom move = 1 2.9717e-05 Iterations, force evaluations = 270 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19481 | 0.19481 | 0.19481 | 0.0 | 83.02 Neigh | 0.014447 | 0.014447 | 0.014447 | 0.0 | 6.16 Comm | 0.007025 | 0.007025 | 0.007025 | 0.0 | 2.99 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.01 Modify | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.09 Other | | 0.01813 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 756521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756521 -524.66406 -524.66406 229.25052 132.47947 -8.0440027 563.31608 -524.66406 0 756600 -524.66644 -524.66644 25.640647 18.99777 17.440694 40.483477 -524.66644 0 756700 -524.66648 -524.66648 -1.5714874 -1.3488474 -1.4027331 -1.9628816 -524.66648 0 756800 -524.66648 -524.66648 0.52812758 0.57349643 0.39984486 0.61104146 -524.66648 0 756886 -524.66648 -524.66648 0.026032362 0.027936193 0.026376328 0.023784564 -524.66648 0 Loop time of 0.327185 on 1 procs for 365 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.664057701 -524.666484325 -524.666484325 Force two-norm initial, final = 0.514766 3.59568e-05 Force max component initial, final = 0.447384 2.2193e-05 Final line search alpha, max atom move = 1 2.2193e-05 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26408 | 0.26408 | 0.26408 | 0.0 | 80.71 Neigh | 0.028194 | 0.028194 | 0.028194 | 0.0 | 8.62 Comm | 0.010015 | 0.010015 | 0.010015 | 0.0 | 3.06 Output | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.01 Modify | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.08 Other | | 0.0246 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 756886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756886 -524.55979 -524.55979 244.71427 -8.4931406 -0.49312332 743.12906 -524.55979 0 756900 -524.56291 -524.56291 -26.831446 -33.126383 -14.007524 -33.360431 -524.56291 0 757000 -524.56351 -524.56351 8.7623696 -11.005915 23.200173 14.092851 -524.56351 0 757100 -524.56352 -524.56352 2.4387886 2.0786142 2.2487781 2.9889734 -524.56352 0 757200 -524.56352 -524.56352 0.053053949 -0.11069733 -0.73723177 1.0070909 -524.56352 0 757300 -524.56352 -524.56352 -0.2468133 -0.47307584 -0.13412907 -0.13323499 -524.56352 0 757348 -524.56352 -524.56352 -0.015297473 -0.023389758 -0.005256081 -0.017246579 -524.56352 0 Loop time of 0.401092 on 1 procs for 462 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.559788809 -524.563521698 -524.563521698 Force two-norm initial, final = 0.654843 2.70957e-05 Force max component initial, final = 0.590339 1.85878e-05 Final line search alpha, max atom move = 1 1.85878e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3336 | 0.3336 | 0.3336 | 0.0 | 83.17 Neigh | 0.024527 | 0.024527 | 0.024527 | 0.0 | 6.12 Comm | 0.011769 | 0.011769 | 0.011769 | 0.0 | 2.93 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.09 Other | | 0.03078 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 65 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 : 757348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757348 -524.4424 -524.4424 319.55061 -5.5976287 61.398564 902.85088 -524.4424 0 757400 -524.44717 -524.44717 -93.914743 -117.2135 -28.265416 -136.26531 -524.44717 0 757500 -524.44734 -524.44734 -1.4453335 -10.534826 9.1556965 -2.9568708 -524.44734 0 757600 -524.44734 -524.44734 -1.045927 -0.82604799 -0.48389499 -1.8278381 -524.44734 0 757700 -524.44734 -524.44734 0.05383435 -0.130043 -0.05675151 0.34829756 -524.44734 0 757800 -524.44734 -524.44734 0.25490966 0.37817744 0.13946126 0.24709028 -524.44734 0 757872 -524.44734 -524.44734 0.0037817889 0.018454383 -0.0088860653 0.0017770491 -524.44734 0 Loop time of 0.455172 on 1 procs for 524 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 = -524.44239609 -524.447343043 -524.447343043 Force two-norm initial, final = 0.790353 2.95887e-05 Force max component initial, final = 0.717433 1.46707e-05 Final line search alpha, max atom move = 1 1.46707e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37787 | 0.37787 | 0.37787 | 0.0 | 83.02 Neigh | 0.028677 | 0.028677 | 0.028677 | 0.0 | 6.30 Comm | 0.013402 | 0.013402 | 0.013402 | 0.0 | 2.94 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.09 Other | | 0.03474 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 757872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757872 -524.32136 -524.32136 353.36863 -2.0365269 76.909655 985.23276 -524.32136 0 757900 -524.32678 -524.32678 -5.1599222 -22.731783 2.4478494 4.804167 -524.32678 0 758000 -524.32713 -524.32713 3.9533338 0.92734176 8.7792159 2.1534439 -524.32713 0 758100 -524.32713 -524.32713 1.5979147 0.076937458 4.2133002 0.50350632 -524.32713 0 758200 -524.32713 -524.32713 0.89313747 1.2660865 1.1438314 0.26949446 -524.32713 0 758300 -524.32713 -524.32713 0.21704396 0.26529551 0.22305952 0.16277686 -524.32713 0 758400 -524.32713 -524.32713 -0.00041005123 -0.0025155478 0.00073955211 0.00054584198 -524.32713 0 758500 -524.32713 -524.32713 -4.9662273e-07 6.7700586e-06 2.9697725e-06 -1.1229699e-05 -524.32713 0 758579 -524.32713 -524.32713 -3.679707e-08 9.2975168e-08 -7.2431542e-08 -1.3093484e-07 -524.32713 0 Loop time of 0.60809 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 = -524.32136124 -524.327131126 -524.327131126 Force two-norm initial, final = 0.859194 1.47937e-10 Force max component initial, final = 0.783158 1.04078e-10 Final line search alpha, max atom move = 1 1.04078e-10 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50974 | 0.50974 | 0.50974 | 0.0 | 83.83 Neigh | 0.033136 | 0.033136 | 0.033136 | 0.0 | 5.45 Comm | 0.017772 | 0.017772 | 0.017772 | 0.0 | 2.92 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.01 Modify | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.08 Other | | 0.04686 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 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 : 758579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758579 -524.20292 -524.20292 270.20169 -152.7606 9.9692884 953.39638 -524.20292 0 758600 -524.20758 -524.20758 150.2609 37.983582 323.99003 88.809082 -524.20758 0 758700 -524.20814 -524.20814 0.36482585 -5.5469523 -0.40552279 7.0469526 -524.20814 0 758800 -524.20815 -524.20815 -0.50752594 0.35645729 0.55792702 -2.4369621 -524.20815 0 758900 -524.20815 -524.20815 0.0033775944 -0.001239197 0.015280277 -0.0039082965 -524.20815 0 758918 -524.20815 -524.20815 0.0018936709 0.0063195814 0.0030376691 -0.0036762377 -524.20815 0 Loop time of 0.308123 on 1 procs for 339 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.202920799 -524.208150856 -524.208150856 Force two-norm initial, final = 0.836723 1.68552e-05 Force max component initial, final = 0.75817 5.02781e-06 Final line search alpha, max atom move = 1 5.02781e-06 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24875 | 0.24875 | 0.24875 | 0.0 | 80.73 Neigh | 0.027133 | 0.027133 | 0.027133 | 0.0 | 8.81 Comm | 0.0093091 | 0.0093091 | 0.0093091 | 0.0 | 3.02 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.08 Other | | 0.02264 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 758918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758918 -524.24206 -524.24206 -108.12815 -29.802512 59.838538 -354.42047 -524.24206 0 759000 -524.24253 -524.24253 8.4274942 18.737825 -1.2835733 7.8282306 -524.24253 0 759100 -524.24253 -524.24253 -0.10346734 0.17599759 0.17661392 -0.66301353 -524.24253 0 759200 -524.24253 -524.24253 0.0027318733 -0.026978146 0.007071616 0.02810215 -524.24253 0 759300 -524.24253 -524.24253 0.013870351 0.0049478391 0.020621491 0.016041723 -524.24253 0 759364 -524.24253 -524.24253 -8.2828333e-08 8.8099001e-06 8.859018e-06 -1.7917403e-05 -524.24253 0 Loop time of 0.386043 on 1 procs for 446 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.24206113 -524.24252949 -524.24252949 Force two-norm initial, final = 0.299612 3.89196e-08 Force max component initial, final = 0.281942 1.42538e-08 Final line search alpha, max atom move = 1 1.42538e-08 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32801 | 0.32801 | 0.32801 | 0.0 | 84.97 Neigh | 0.016976 | 0.016976 | 0.016976 | 0.0 | 4.40 Comm | 0.010808 | 0.010808 | 0.010808 | 0.0 | 2.80 Output | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.01 Modify | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.10 Other | | 0.02983 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 759364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759364 -524.12378 -524.12378 221.25487 -252.11841 -2.588223 918.47124 -524.12378 0 759400 -524.12803 -524.12803 -8.7176969 -16.823297 4.4103704 -13.740164 -524.12803 0 759500 -524.12825 -524.12825 3.2069376 2.2000549 3.852628 3.5681298 -524.12825 0 759600 -524.12826 -524.12826 0.52804358 -1.2092886 0.86417445 1.9292449 -524.12826 0 759699 -524.12826 -524.12826 -0.0015611633 -0.0010525081 -0.016842748 0.013211766 -524.12826 0 Loop time of 0.305733 on 1 procs for 335 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 = -524.12377509 -524.128255218 -524.128255218 Force two-norm initial, final = 0.816415 1.76914e-05 Force max component initial, final = 0.730559 1.34005e-05 Final line search alpha, max atom move = 1 1.34005e-05 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24608 | 0.24608 | 0.24608 | 0.0 | 80.49 Neigh | 0.027841 | 0.027841 | 0.027841 | 0.0 | 9.11 Comm | 0.0092075 | 0.0092075 | 0.0092075 | 0.0 | 3.01 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.01 Modify | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.08 Other | | 0.02232 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 759699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759699 -524.0159 -524.0159 227.06404 -208.60861 14.975428 874.82529 -524.0159 0 759700 -524.01604 -524.01604 -242.51429 -264.7799 -220.50171 -242.26126 -524.01604 0 759800 -524.01991 -524.01991 -41.19627 -44.050396 -52.84195 -26.696463 -524.01991 0 759900 -524.01993 -524.01993 0.49826426 2.7153912 -0.60390356 -0.61669484 -524.01993 0 760000 -524.01993 -524.01993 -0.047123535 -0.18566744 0.4870824 -0.44278557 -524.01993 0 760100 -524.01993 -524.01993 0.00038759868 -0.0024852097 -0.0050140424 0.0086620482 -524.01993 0 760195 -524.01993 -524.01993 8.839499e-05 1.7184751e-05 -0.00027021152 0.00051821174 -524.01993 0 Loop time of 0.435002 on 1 procs for 496 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.015898402 -524.019930955 -524.019930955 Force two-norm initial, final = 0.769838 5.09429e-07 Force max component initial, final = 0.696052 4.12283e-07 Final line search alpha, max atom move = 1 4.12283e-07 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36382 | 0.36382 | 0.36382 | 0.0 | 83.64 Neigh | 0.025244 | 0.025244 | 0.025244 | 0.0 | 5.80 Comm | 0.012501 | 0.012501 | 0.012501 | 0.0 | 2.87 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.01 Modify | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.09 Other | | 0.03301 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 65 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 : 760195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760195 -523.91923 -523.91923 259.07935 -81.249014 39.237844 819.24921 -523.91923 0 760200 -523.92143 -523.92143 -322.98043 -289.1795 -274.03557 -405.72621 -523.92143 0 760300 -523.92274 -523.92274 7.4114074 5.5481479 12.740088 3.9459861 -523.92274 0 760400 -523.92275 -523.92275 -0.31460901 -0.40878346 -0.058790839 -0.47625273 -523.92275 0 760500 -523.92275 -523.92275 0.00025366319 0.00078833519 -0.00063935075 0.00061200513 -523.92275 0 760504 -523.92275 -523.92275 0.0014137259 -0.0045648076 -0.010911713 0.019717698 -523.92275 0 Loop time of 0.280518 on 1 procs for 309 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.919232345 -523.922749787 -523.922749787 Force two-norm initial, final = 0.70498 2.03137e-05 Force max component initial, final = 0.652039 1.56928e-05 Final line search alpha, max atom move = 1 1.56928e-05 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22893 | 0.22893 | 0.22893 | 0.0 | 81.61 Neigh | 0.021949 | 0.021949 | 0.021949 | 0.0 | 7.82 Comm | 0.0083475 | 0.0083475 | 0.0083475 | 0.0 | 2.98 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.02 Modify | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.08 Other | | 0.02101 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 760504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760504 -523.83885 -523.83885 304.43801 105.28031 54.978409 753.05533 -523.83885 0 760600 -523.84181 -523.84181 5.2422534 17.913035 5.8611114 -8.0473864 -523.84181 0 760700 -523.84183 -523.84183 -0.10380947 -0.57706852 0.17569184 0.089948268 -523.84183 0 760800 -523.84183 -523.84183 -1.7256543 -1.1106246 -1.299144 -2.7671943 -523.84183 0 760900 -523.84183 -523.84183 -0.0047259603 0.0028714313 0.0078077035 -0.024857016 -523.84183 0 760907 -523.84183 -523.84183 0.0088811322 0.0078048897 0.0085832493 0.010255258 -523.84183 0 Loop time of 0.372027 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 = -523.838848121 -523.84182896 -523.84182896 Force two-norm initial, final = 0.648507 1.36619e-05 Force max component initial, final = 0.599561 8.16519e-06 Final line search alpha, max atom move = 1 8.16519e-06 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29612 | 0.29612 | 0.29612 | 0.0 | 79.60 Neigh | 0.036763 | 0.036763 | 0.036763 | 0.0 | 9.88 Comm | 0.011475 | 0.011475 | 0.011475 | 0.0 | 3.08 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.02 Modify | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.08 Other | | 0.02733 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 94 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 : 760907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760907 -523.7796 -523.7796 322.87683 274.66082 37.504729 656.46494 -523.7796 0 761000 -523.78188 -523.78188 -1.1577931 0.4518035 -2.9921662 -0.9330165 -523.78188 0 761100 -523.78189 -523.78189 1.5480504 3.0769237 5.9548331 -4.3876055 -523.78189 0 761200 -523.78189 -523.78189 -0.069683774 -0.47096004 0.15252484 0.10938388 -523.78189 0 761300 -523.78189 -523.78189 0.27436464 0.21498131 0.33172162 0.27639098 -523.78189 0 761400 -523.78189 -523.78189 0.011226882 0.01534109 -0.019625808 0.037965365 -523.78189 0 761500 -523.78189 -523.78189 0.00017457947 -0.0010663526 0.00075894953 0.00083114143 -523.78189 0 761600 -523.78189 -523.78189 6.9449782e-05 7.434136e-05 0.00014968527 -1.5677281e-05 -523.78189 0 761618 -523.78189 -523.78189 9.7333469e-07 -6.1687992e-06 1.3211653e-06 7.767638e-06 -523.78189 0 Loop time of 0.606899 on 1 procs for 711 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.779596949 -523.781887962 -523.781887962 Force two-norm initial, final = 0.598211 4.12568e-08 Force max component initial, final = 0.522857 9.67215e-09 Final line search alpha, max atom move = 1 9.67215e-09 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52193 | 0.52193 | 0.52193 | 0.0 | 86.00 Neigh | 0.020547 | 0.020547 | 0.020547 | 0.0 | 3.39 Comm | 0.01668 | 0.01668 | 0.01668 | 0.0 | 2.75 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.09 Other | | 0.04713 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 53 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 : 761618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761618 -523.74304 -523.74304 214.75051 177.9709 -0.27479732 466.55544 -523.74304 0 761700 -523.74417 -523.74417 1.8479157 -1.8771176 -0.74280548 8.1636701 -523.74417 0 761800 -523.74418 -523.74418 -0.07517716 -2.9636407 -0.52871422 3.2668234 -523.74418 0 761900 -523.74418 -523.74418 0.15846 0.061107497 0.17334744 0.24092505 -523.74418 0 762000 -523.74418 -523.74418 0.94645504 0.40313292 0.67122449 1.7650077 -523.74418 0 762100 -523.74418 -523.74418 0.0042252803 0.0062296845 -0.012438074 0.01888423 -523.74418 0 762111 -523.74418 -523.74418 -0.013713778 -0.027738723 -0.038754097 0.025351487 -523.74418 0 Loop time of 0.437048 on 1 procs for 493 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.743042351 -523.744181707 -523.744181707 Force two-norm initial, final = 0.41727 5.91346e-05 Force max component initial, final = 0.371746 3.08885e-05 Final line search alpha, max atom move = 1 3.08885e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36166 | 0.36166 | 0.36166 | 0.0 | 82.75 Neigh | 0.029483 | 0.029483 | 0.029483 | 0.0 | 6.75 Comm | 0.012755 | 0.012755 | 0.012755 | 0.0 | 2.92 Output | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.01 Modify | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.08 Other | | 0.03276 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 762111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762111 -523.72424 -523.72424 64.473105 -33.921568 -23.281491 250.62237 -523.72424 0 762200 -523.72453 -523.72453 -1.8290073 -21.836824 10.580891 5.7689111 -523.72453 0 762300 -523.72453 -523.72453 -0.31378384 0.14973692 -0.48674607 -0.60434238 -523.72453 0 762400 -523.72453 -523.72453 -0.32998237 -0.45383555 -0.54971876 0.013607204 -523.72453 0 762500 -523.72453 -523.72453 0.0022441654 -0.062224253 0.03536217 0.033594579 -523.72453 0 762549 -523.72453 -523.72453 0.0076436633 0.054972843 -0.078440102 0.046398248 -523.72453 0 Loop time of 0.373489 on 1 procs for 438 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 = -523.724236344 -523.72453142 -523.72453142 Force two-norm initial, final = 0.210502 8.52134e-05 Force max component initial, final = 0.19975 6.25268e-05 Final line search alpha, max atom move = 1 6.25268e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32071 | 0.32071 | 0.32071 | 0.0 | 85.87 Neigh | 0.013223 | 0.013223 | 0.013223 | 0.0 | 3.54 Comm | 0.010292 | 0.010292 | 0.010292 | 0.0 | 2.76 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.09 Other | | 0.02889 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 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 : 762549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762549 -523.72151 -523.72151 39.089009 20.476592 -22.85506 119.64549 -523.72151 0 762600 -523.72155 -523.72155 -14.488428 11.616329 -19.702601 -35.379011 -523.72155 0 762700 -523.72155 -523.72155 0.22470484 -0.72987586 0.50452476 0.89946561 -523.72155 0 762800 -523.72155 -523.72155 0.019392769 0.0083300166 0.020076767 0.029771524 -523.72155 0 762900 -523.72155 -523.72155 0.0010771696 0.0014242689 0.00083997452 0.00096726522 -523.72155 0 763000 -523.72155 -523.72155 -1.6608517e-07 -7.4695566e-07 1.2670699e-06 -1.0183698e-06 -523.72155 0 763058 -523.72155 -523.72155 -9.1033974e-08 -1.0242564e-07 -4.3484434e-08 -1.2719185e-07 -523.72155 0 Loop time of 0.434338 on 1 procs for 509 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 = -523.721510663 -523.721550906 -523.721550906 Force two-norm initial, final = 0.0995101 1.38853e-10 Force max component initial, final = 0.0953721 1.01386e-10 Final line search alpha, max atom move = 1 1.01386e-10 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37753 | 0.37753 | 0.37753 | 0.0 | 86.92 Neigh | 0.010906 | 0.010906 | 0.010906 | 0.0 | 2.51 Comm | 0.011696 | 0.011696 | 0.011696 | 0.0 | 2.69 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.01 Modify | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.09 Other | | 0.03376 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 763058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763058 -523.73523 -523.73523 14.652135 87.708308 -21.932553 -21.81935 -523.73523 0 763100 -523.73527 -523.73527 -5.2642423 -3.7425962 -8.3677929 -3.6823378 -523.73527 0 763200 -523.73527 -523.73527 -0.18819435 -0.79300226 -0.24857297 0.4769922 -523.73527 0 763300 -523.73527 -523.73527 0.38645663 0.69862416 0.46900496 -0.0082592245 -523.73527 0 763400 -523.73527 -523.73527 -0.052806035 -0.10170656 -0.048348949 -0.0083625945 -523.73527 0 763500 -523.73527 -523.73527 4.8571047e-05 3.1313706e-05 9.9116639e-05 1.5282796e-05 -523.73527 0 763600 -523.73527 -523.73527 -6.5617374e-07 1.001213e-05 -1.7612802e-05 5.6321509e-06 -523.73527 0 763661 -523.73527 -523.73527 2.244781e-08 -1.483283e-07 -8.2828269e-08 2.985e-07 -523.73527 0 Loop time of 0.504301 on 1 procs for 603 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.73523235 -523.735274388 -523.735274388 Force two-norm initial, final = 0.0804628 3.84796e-10 Force max component initial, final = 0.0699184 2.37957e-10 Final line search alpha, max atom move = 1 2.37957e-10 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44614 | 0.44614 | 0.44614 | 0.0 | 88.47 Neigh | 0.0047026 | 0.0047026 | 0.0047026 | 0.0 | 0.93 Comm | 0.013218 | 0.013218 | 0.013218 | 0.0 | 2.62 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.09 Other | | 0.03971 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 763661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763661 -523.76532 -523.76532 -97.203796 0.84012326 -49.469796 -242.98171 -523.76532 0 763700 -523.76577 -523.76577 20.847073 13.229116 35.234573 14.077529 -523.76577 0 763800 -523.76584 -523.76584 -6.0184241 6.4453316 -13.545775 -10.954829 -523.76584 0 763900 -523.76584 -523.76584 -0.9683783 -1.6207752 -0.43970241 -0.84465733 -523.76584 0 764000 -523.76584 -523.76584 0.0014015097 -0.013092933 -0.0014905899 0.018788052 -523.76584 0 764100 -523.76584 -523.76584 -1.658748e-07 -2.1168782e-05 1.3069783e-05 7.6013747e-06 -523.76584 0 764160 -523.76584 -523.76584 2.6549602e-07 -3.1505587e-08 5.3333025e-07 2.946634e-07 -523.76584 0 Loop time of 0.446681 on 1 procs for 499 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 = -523.765321039 -523.765839637 -523.765839637 Force two-norm initial, final = 0.216291 6.39463e-10 Force max component initial, final = 0.193693 4.25074e-10 Final line search alpha, max atom move = 1 4.25074e-10 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37282 | 0.37282 | 0.37282 | 0.0 | 83.46 Neigh | 0.027266 | 0.027266 | 0.027266 | 0.0 | 6.10 Comm | 0.012732 | 0.012732 | 0.012732 | 0.0 | 2.85 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00036168 | 0.00036168 | 0.00036168 | 0.0 | 0.08 Other | | 0.03344 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 764160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764160 -523.81542 -523.81542 -296.30302 -247.75842 -97.060067 -544.09057 -523.81542 0 764200 -523.81714 -523.81714 -17.85609 -30.414394 3.8431566 -26.997031 -523.81714 0 764300 -523.81732 -523.81732 -0.64490982 0.051013809 -6.6688991 4.6831558 -523.81732 0 764400 -523.81733 -523.81733 -1.0138115 -1.7190003 1.3493458 -2.6717801 -523.81733 0 764500 -523.81733 -523.81733 0.71920168 2.3976254 -0.46350866 0.22348829 -523.81733 0 764600 -523.81733 -523.81733 0.00050759355 0.12762616 0.14188681 -0.26799018 -523.81733 0 764700 -523.81733 -523.81733 -0.0015336155 0.0072042834 0.004450753 -0.016255883 -523.81733 0 764800 -523.81733 -523.81733 0.00013499371 0.00018146406 0.000146269 7.7248054e-05 -523.81733 0 764892 -523.81733 -523.81733 -2.5888379e-06 6.5967128e-05 5.9038339e-05 -0.00013277198 -523.81733 0 Loop time of 0.643954 on 1 procs for 732 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.815424213 -523.817326418 -523.817326418 Force two-norm initial, final = 0.508763 1.27913e-07 Force max component initial, final = 0.433643 1.05812e-07 Final line search alpha, max atom move = 1 1.05812e-07 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54325 | 0.54325 | 0.54325 | 0.0 | 84.36 Neigh | 0.032542 | 0.032542 | 0.032542 | 0.0 | 5.05 Comm | 0.018266 | 0.018266 | 0.018266 | 0.0 | 2.84 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.01 Modify | 0.00055552 | 0.00055552 | 0.00055552 | 0.0 | 0.09 Other | | 0.04926 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 83 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 : 764892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764892 -523.88837 -523.88837 -340.28426 -176.372 -114.11373 -730.36704 -523.88837 0 764900 -523.89009 -523.89009 207.78968 -191.13388 360.98533 453.5176 -523.89009 0 765000 -523.89134 -523.89134 -58.296506 -82.382018 -29.866216 -62.641284 -523.89134 0 765100 -523.89135 -523.89135 -2.6600196 -3.9032684 -1.2261909 -2.8505995 -523.89135 0 765200 -523.89135 -523.89135 -0.3247125 1.1195389 -1.4902978 -0.60337862 -523.89135 0 765300 -523.89135 -523.89135 1.3459442 0.41715739 2.7516714 0.86900367 -523.89135 0 765400 -523.89135 -523.89135 0.11752651 0.30867846 -0.10020268 0.14410377 -523.89135 0 765500 -523.89135 -523.89135 0.73235427 1.3209073 0.54110096 0.33505452 -523.89135 0 765600 -523.89135 -523.89135 0.0079775272 0.061217847 -0.040196413 0.0029111475 -523.89135 0 765700 -523.89135 -523.89135 -0.00081838854 0.0003025416 0.0065272628 -0.00928497 -523.89135 0 765800 -523.89135 -523.89135 -0.00013545755 -0.00063872433 0.00071757548 -0.0004852238 -523.89135 0 765831 -523.89135 -523.89135 2.0686866e-05 5.2447456e-05 -7.8946368e-05 8.8559512e-05 -523.89135 0 Loop time of 0.813394 on 1 procs for 939 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.888367642 -523.891352696 -523.891352696 Force two-norm initial, final = 0.64005 1.04002e-07 Force max component initial, final = 0.581879 7.05515e-08 Final line search alpha, max atom move = 1 7.05515e-08 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69701 | 0.69701 | 0.69701 | 0.0 | 85.69 Neigh | 0.029841 | 0.029841 | 0.029841 | 0.0 | 3.67 Comm | 0.022494 | 0.022494 | 0.022494 | 0.0 | 2.77 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.09 Other | | 0.0632 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 765831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765831 -523.98056 -523.98056 -313.20323 11.750222 -95.721859 -855.63804 -523.98056 0 765900 -523.98414 -523.98414 -1.0468337 -58.977125 44.32163 11.514994 -523.98414 0 766000 -523.98425 -523.98425 0.36753886 1.4848895 -1.1159519 0.73367899 -523.98425 0 766100 -523.98425 -523.98425 0.053762989 0.41179951 -0.57975661 0.32924607 -523.98425 0 766200 -523.98425 -523.98425 -1.1963103e-05 -0.004240964 0.0035508707 0.00065420404 -523.98425 0 766300 -523.98425 -523.98425 2.780368e-05 -0.00041657607 0.00054584711 -4.5859999e-05 -523.98425 0 766353 -523.98425 -523.98425 7.606843e-05 9.2590602e-05 5.0974788e-05 8.4639899e-05 -523.98425 0 Loop time of 0.466731 on 1 procs for 522 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.980561097 -523.984252472 -523.984252472 Force two-norm initial, final = 0.726245 1.08333e-07 Force max component initial, final = 0.681386 7.37017e-08 Final line search alpha, max atom move = 1 7.37017e-08 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38839 | 0.38839 | 0.38839 | 0.0 | 83.22 Neigh | 0.029652 | 0.029652 | 0.029652 | 0.0 | 6.35 Comm | 0.01341 | 0.01341 | 0.01341 | 0.0 | 2.87 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.01 Modify | 0.00038242 | 0.00038242 | 0.00038242 | 0.0 | 0.08 Other | | 0.03483 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 766353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766353 -524.08666 -524.08666 -299.24875 151.48253 -70.074646 -979.15413 -524.08666 0 766400 -524.09073 -524.09073 41.937579 52.790107 -2.7962875 75.818919 -524.09073 0 766500 -524.09104 -524.09104 0.31904055 2.4628297 1.2515571 -2.7572652 -524.09104 0 766600 -524.09105 -524.09105 1.0012029 1.6508844 6.6747554 -5.3220312 -524.09105 0 766700 -524.09105 -524.09105 -0.060687038 -0.048874607 0.00055867519 -0.13374518 -524.09105 0 766800 -524.09105 -524.09105 0.0036512026 0.0043036946 0.0036751511 0.0029747622 -524.09105 0 766844 -524.09105 -524.09105 0.020748631 0.019303852 0.016135825 0.026806215 -524.09105 0 Loop time of 0.454031 on 1 procs for 491 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 = -524.086661068 -524.091050504 -524.091050504 Force two-norm initial, final = 0.834812 2.92968e-05 Force max component initial, final = 0.779436 2.13401e-05 Final line search alpha, max atom move = 1 2.13401e-05 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36439 | 0.36439 | 0.36439 | 0.0 | 80.26 Neigh | 0.042721 | 0.042721 | 0.042721 | 0.0 | 9.41 Comm | 0.013644 | 0.013644 | 0.013644 | 0.0 | 3.01 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.01 Modify | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.07 Other | | 0.03289 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 110 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 766844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766844 -524.20144 -524.20144 -305.70078 222.75272 -43.439636 -1096.4154 -524.20144 0 766900 -524.20623 -524.20623 15.485594 27.244938 -16.226338 35.438182 -524.20623 0 767000 -524.20649 -524.20649 1.2861678 1.5233056 -3.3901946 5.7253923 -524.20649 0 767100 -524.20649 -524.20649 -0.77526795 -1.296145 -0.46816179 -0.56149704 -524.20649 0 767200 -524.20649 -524.20649 1.0452929 4.2931442 1.266848 -2.4241133 -524.20649 0 767300 -524.20649 -524.20649 0.017686977 -0.16389019 -0.013622333 0.23057345 -524.20649 0 767362 -524.20649 -524.20649 -0.0022485278 0.0038064 0.018563811 -0.029115795 -524.20649 0 Loop time of 0.463256 on 1 procs for 518 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.201442895 -524.206492504 -524.206492504 Force two-norm initial, final = 0.937737 2.81693e-05 Force max component initial, final = 0.872456 2.3171e-05 Final line search alpha, max atom move = 1 2.3171e-05 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38694 | 0.38694 | 0.38694 | 0.0 | 83.53 Neigh | 0.027945 | 0.027945 | 0.027945 | 0.0 | 6.03 Comm | 0.013294 | 0.013294 | 0.013294 | 0.0 | 2.87 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.01 Modify | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.09 Other | | 0.03462 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 767362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767362 -524.32018 -524.32018 -391.97079 121.76651 -53.627464 -1244.0514 -524.32018 0 767400 -524.32574 -524.32574 92.088628 8.2880425 192.57055 75.407291 -524.32574 0 767500 -524.32629 -524.32629 -33.900347 -29.296785 -7.2046812 -65.199575 -524.32629 0 767600 -524.32633 -524.32633 -4.5267005 -1.3330308 -19.052344 6.8052737 -524.32633 0 767700 -524.32634 -524.32634 5.8624251 4.3844492 10.35811 2.8447161 -524.32634 0 767800 -524.32634 -524.32634 -2.1894716 -1.3672765 -2.7805424 -2.4205959 -524.32634 0 767900 -524.32634 -524.32634 -0.002957907 -0.00077781494 0.0014884687 -0.0095843748 -524.32634 0 767938 -524.32634 -524.32634 -0.013031824 -0.003642557 -0.017000477 -0.018452438 -524.32634 0 Loop time of 0.541289 on 1 procs for 576 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.320182522 -524.326339301 -524.326339301 Force two-norm initial, final = 1.04571 2.07503e-05 Force max component initial, final = 0.989587 1.46795e-05 Final line search alpha, max atom move = 1 1.46795e-05 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42722 | 0.42722 | 0.42722 | 0.0 | 78.93 Neigh | 0.058445 | 0.058445 | 0.058445 | 0.0 | 10.80 Comm | 0.016756 | 0.016756 | 0.016756 | 0.0 | 3.10 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.07 Other | | 0.0384 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 153 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 : 767938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767938 -524.44374 -524.44374 -593.79452 -109.08191 -79.391782 -1592.9099 -524.44374 0 768000 -524.45215 -524.45215 5.6164235 -117.46563 34.551337 99.763564 -524.45215 0 768100 -524.45287 -524.45287 1.4367511 -10.006528 19.484558 -5.1677768 -524.45287 0 768200 -524.45288 -524.45288 -2.7192288 -4.5014771 0.13076966 -3.7869789 -524.45288 0 768300 -524.45288 -524.45288 -0.067173429 -3.2085984 2.6490449 0.35803321 -524.45288 0 768400 -524.45288 -524.45288 -0.00016036909 0.016886059 -0.00048437917 -0.016882787 -524.45288 0 768500 -524.45288 -524.45288 -0.00021329253 -0.00024155011 -0.00019703742 -0.00020129006 -524.45288 0 768539 -524.45288 -524.45288 -6.6208447e-06 2.0100577e-05 -1.9039198e-05 -2.0923914e-05 -524.45288 0 Loop time of 0.552661 on 1 procs for 601 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.443736105 -524.452883468 -524.452883468 Force two-norm initial, final = 1.32107 3.05702e-08 Force max component initial, final = 1.26657 1.66386e-08 Final line search alpha, max atom move = 1 1.66386e-08 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44651 | 0.44651 | 0.44651 | 0.0 | 80.79 Neigh | 0.048876 | 0.048876 | 0.048876 | 0.0 | 8.84 Comm | 0.016536 | 0.016536 | 0.016536 | 0.0 | 2.99 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.09 Other | | 0.04017 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 128 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 : 768539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768539 -524.57549 -524.57549 -656.28153 -145.60556 -64.411996 -1758.827 -524.57549 0 768600 -524.58454 -524.58454 -401.56602 -543.50222 -428.48491 -232.71093 -524.58454 0 768700 -524.5851 -524.5851 1.5048462 3.0845041 -5.2349527 6.6649873 -524.5851 0 768800 -524.58511 -524.58511 1.264056 1.2026565 1.9488389 0.64067266 -524.58511 0 768900 -524.58511 -524.58511 0.034342087 -0.22850237 0.96407896 -0.63255033 -524.58511 0 769000 -524.58511 -524.58511 0.18057247 0.26028733 0.35399541 -0.07256532 -524.58511 0 769094 -524.58511 -524.58511 0.0047162874 -0.0033149674 0.0011457037 0.016318126 -524.58511 0 Loop time of 0.513896 on 1 procs for 555 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 = -524.575493527 -524.585112122 -524.585112122 Force two-norm initial, final = 1.45053 3.13478e-05 Force max component initial, final = 1.39766 1.29688e-05 Final line search alpha, max atom move = 1 1.29688e-05 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41097 | 0.41097 | 0.41097 | 0.0 | 79.97 Neigh | 0.049747 | 0.049747 | 0.049747 | 0.0 | 9.68 Comm | 0.01562 | 0.01562 | 0.01562 | 0.0 | 3.04 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.01 Modify | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.08 Other | | 0.03709 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 130 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 : 769094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769094 -524.70398 -524.70398 -547.06431 -83.639429 -10.646486 -1546.907 -524.70398 0 769100 -524.70812 -524.70812 102.92307 148.0228 118.47444 42.271958 -524.70812 0 769200 -524.71101 -524.71101 2.9811446 20.933852 -18.167913 6.1774954 -524.71101 0 769300 -524.71105 -524.71105 -0.41295987 2.6117633 -2.7380025 -1.1126404 -524.71105 0 769400 -524.71105 -524.71105 1.2343138 4.0748471 1.4768789 -1.8487845 -524.71105 0 769500 -524.71105 -524.71105 0.25539922 1.5132275 -0.54786696 -0.19916288 -524.71105 0 769573 -524.71105 -524.71105 -0.072790664 -0.043808441 -0.049065972 -0.12549758 -524.71105 0 Loop time of 0.442563 on 1 procs for 479 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 = -524.703977866 -524.711051547 -524.711051547 Force two-norm initial, final = 1.27404 0.000116481 Force max component initial, final = 1.22852 9.9681e-05 Final line search alpha, max atom move = 1 9.9681e-05 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35703 | 0.35703 | 0.35703 | 0.0 | 80.67 Neigh | 0.038714 | 0.038714 | 0.038714 | 0.0 | 8.75 Comm | 0.013397 | 0.013397 | 0.013397 | 0.0 | 3.03 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.01 Modify | 0.00036836 | 0.00036836 | 0.00036836 | 0.0 | 0.08 Other | | 0.03299 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 100 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 : 769573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769573 -524.81181 -524.81181 -430.14506 -112.81368 40.469057 -1218.0906 -524.81181 0 769600 -524.81572 -524.81572 12.526337 -115.91409 -45.453223 198.94632 -524.81572 0 769700 -524.81609 -524.81609 5.9368444 -0.70483631 20.661136 -2.1457669 -524.81609 0 769800 -524.8161 -524.8161 1.0640116 0.87739325 0.37989785 1.9347436 -524.8161 0 769900 -524.8161 -524.8161 0.075616076 0.17314527 -0.068391615 0.12209457 -524.8161 0 770000 -524.8161 -524.8161 3.9846923e-05 0.0018454598 -0.0016168459 -0.00010907314 -524.8161 0 770100 -524.8161 -524.8161 7.6410632e-08 -8.5199672e-07 -1.7970436e-06 2.8782723e-06 -524.8161 0 770200 -524.8161 -524.8161 1.9432104e-07 5.481864e-07 3.1791158e-07 -2.8313486e-07 -524.8161 0 770223 -524.8161 -524.8161 -7.5477902e-08 -1.3040602e-08 -1.623857e-07 -5.10074e-08 -524.8161 0 Loop time of 0.564503 on 1 procs for 650 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.811808476 -524.816100373 -524.816100373 Force two-norm initial, final = 1.00854 1.38546e-10 Force max component initial, final = 0.966945 1.28859e-10 Final line search alpha, max atom move = 1 1.28859e-10 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48122 | 0.48122 | 0.48122 | 0.0 | 85.25 Neigh | 0.023299 | 0.023299 | 0.023299 | 0.0 | 4.13 Comm | 0.0158 | 0.0158 | 0.0158 | 0.0 | 2.80 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.09 Other | | 0.0436 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 770223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770223 -524.88857 -524.88857 -393.32407 -308.02387 21.527088 -893.47542 -524.88857 0 770300 -524.89084 -524.89084 3.4687035 24.097944 8.0158154 -21.707649 -524.89084 0 770400 -524.89088 -524.89088 0.078908636 -0.79046876 1.1636239 -0.13642922 -524.89088 0 770489 -524.89088 -524.89088 -0.089046824 -0.018973159 -0.20126121 -0.046906102 -524.89088 0 Loop time of 0.252131 on 1 procs for 266 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.888573802 -524.890881824 -524.890881824 Force two-norm initial, final = 0.777793 0.000194141 Force max component initial, final = 0.70903 0.000159663 Final line search alpha, max atom move = 1 0.000159663 Iterations, force evaluations = 266 532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19702 | 0.19702 | 0.19702 | 0.0 | 78.14 Neigh | 0.029191 | 0.029191 | 0.029191 | 0.0 | 11.58 Comm | 0.0078936 | 0.0078936 | 0.0078936 | 0.0 | 3.13 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.01 Modify | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.08 Other | | 0.01781 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 Neighbor list builds = 76 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 : 770489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770489 -524.93034 -524.93034 -313.14036 -457.32358 52.846629 -534.94413 -524.93034 0 770500 -524.93098 -524.93098 -32.93609 -23.624401 -35.792543 -39.391325 -524.93098 0 770600 -524.93117 -524.93117 -0.99876634 -0.69536439 -1.1978775 -1.1030572 -524.93117 0 770700 -524.93117 -524.93117 -0.26556634 0.2848209 0.086526763 -1.1680467 -524.93117 0 770800 -524.93117 -524.93117 0.021887481 0.15448146 -0.012574794 -0.076244223 -524.93117 0 770900 -524.93117 -524.93117 -0.0096543481 0.25805622 -0.31292977 0.025910507 -524.93117 0 771000 -524.93117 -524.93117 -3.965132e-05 -0.00014126794 0.00012289113 -0.00010057715 -524.93117 0 771018 -524.93117 -524.93117 -1.9804423e-05 -5.0223532e-05 -5.8936976e-06 -3.2960404e-06 -524.93117 0 Loop time of 0.458471 on 1 procs for 529 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 = -524.930337441 -524.931166405 -524.931166405 Force two-norm initial, final = 0.5736 1.67074e-07 Force max component initial, final = 0.4244 4.3366e-08 Final line search alpha, max atom move = 1 4.3366e-08 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39145 | 0.39145 | 0.39145 | 0.0 | 85.38 Neigh | 0.018691 | 0.018691 | 0.018691 | 0.0 | 4.08 Comm | 0.012691 | 0.012691 | 0.012691 | 0.0 | 2.77 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.02 Modify | 0.00039554 | 0.00039554 | 0.00039554 | 0.0 | 0.09 Other | | 0.03517 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19551 ave 19551 max 19551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19551 Ave neighs/atom = 168.543 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 : 771018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771018 -524.93533 -524.93533 -177.32069 -517.77037 142.11036 -156.30206 -524.93533 0 771100 -524.93544 -524.93544 5.2699219 -3.2493599 13.020572 6.0385539 -524.93544 0 771200 -524.93544 -524.93544 0.59021692 1.1205006 0.21160957 0.43854058 -524.93544 0 771300 -524.93544 -524.93544 0.34414673 0.010454126 0.50443599 0.51755007 -524.93544 0 771378 -524.93544 -524.93544 -0.00032644855 -0.00075647633 0.0029300823 -0.0031529516 -524.93544 0 Loop time of 0.307545 on 1 procs for 360 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.935332646 -524.935437264 -524.935437264 Force two-norm initial, final = 0.444801 7.70919e-06 Force max component initial, final = 0.410695 2.50073e-06 Final line search alpha, max atom move = 1 2.50073e-06 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26672 | 0.26672 | 0.26672 | 0.0 | 86.72 Neigh | 0.0085008 | 0.0085008 | 0.0085008 | 0.0 | 2.76 Comm | 0.0082734 | 0.0082734 | 0.0082734 | 0.0 | 2.69 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.01 Modify | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.09 Other | | 0.02375 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19559 ave 19559 max 19559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19559 Ave neighs/atom = 168.612 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 771378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771378 -524.90611 -524.90611 -34.329234 -525.17415 229.29343 192.89301 -524.90611 0 771400 -524.90628 -524.90628 -78.861293 -87.615102 -77.163167 -71.80561 -524.90628 0 771500 -524.90629 -524.90629 -0.95091345 -0.90419671 -0.18110859 -1.767435 -524.90629 0 771600 -524.9063 -524.9063 -0.4571823 -0.25921343 -0.91050541 -0.20182808 -524.9063 0 771700 -524.9063 -524.9063 -0.20083235 -0.41867955 -0.25009283 0.066275332 -524.9063 0 771800 -524.9063 -524.9063 -0.0077644084 -0.0070761377 -0.009515864 -0.0067012234 -524.9063 0 771893 -524.9063 -524.9063 1.2620716e-07 1.078755e-07 3.4094021e-07 -7.0194231e-08 -524.9063 0 Loop time of 0.429895 on 1 procs for 515 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 = -524.906107367 -524.906295086 -524.906295086 Force two-norm initial, final = 0.48247 3.72718e-10 Force max component initial, final = 0.416525 2.70366e-10 Final line search alpha, max atom move = 1 2.70366e-10 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37849 | 0.37849 | 0.37849 | 0.0 | 88.04 Neigh | 0.0053883 | 0.0053883 | 0.0053883 | 0.0 | 1.25 Comm | 0.011465 | 0.011465 | 0.011465 | 0.0 | 2.67 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.01 Modify | 0.00037146 | 0.00037146 | 0.00037146 | 0.0 | 0.09 Other | | 0.03412 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 771893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771893 -524.84983 -524.84983 102.7542 -470.32383 292.33637 486.25007 -524.84983 0 771900 -524.8504 -524.8504 -103.43085 80.848737 -343.6981 -47.443189 -524.8504 0 772000 -524.85061 -524.85061 4.2834514 -8.6930023 -3.66392 25.207277 -524.85061 0 772100 -524.85062 -524.85062 0.13647075 0.04069061 1.7668863 -1.3981646 -524.85062 0 772200 -524.85062 -524.85062 -0.62143458 1.4927241 -1.311026 -2.0460018 -524.85062 0 772300 -524.85062 -524.85062 -0.020520959 -0.022764904 -0.011065992 -0.027731981 -524.85062 0 772400 -524.85062 -524.85062 -0.00013203531 -0.00031894571 1.4893874e-05 -9.2054096e-05 -524.85062 0 772500 -524.85062 -524.85062 -9.2280717e-07 -1.4143052e-05 2.6525404e-06 8.7220898e-06 -524.85062 0 772522 -524.85062 -524.85062 -5.790661e-07 -4.693486e-07 -8.4264508e-07 -4.2520463e-07 -524.85062 0 Loop time of 0.549418 on 1 procs for 629 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.849831643 -524.850615414 -524.850615414 Force two-norm initial, final = 0.597595 1.06469e-09 Force max component initial, final = 0.38565 6.68271e-10 Final line search alpha, max atom move = 1 6.68271e-10 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46236 | 0.46236 | 0.46236 | 0.0 | 84.16 Neigh | 0.029208 | 0.029208 | 0.029208 | 0.0 | 5.32 Comm | 0.015618 | 0.015618 | 0.015618 | 0.0 | 2.84 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.01 Modify | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.08 Other | | 0.04171 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 772522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772522 -524.77689 -524.77689 237.64917 -329.36395 329.31998 712.99149 -524.77689 0 772600 -524.77843 -524.77843 3.1307902 -31.326845 87.168787 -46.449571 -524.77843 0 772700 -524.77845 -524.77845 2.3164793 -1.7143541 2.2897819 6.3740099 -524.77845 0 772800 -524.77845 -524.77845 -0.34094581 -0.35630015 -0.82894032 0.16240304 -524.77845 0 772900 -524.77845 -524.77845 -0.0039053288 0.010132793 0.0060878274 -0.027936607 -524.77845 0 773000 -524.77845 -524.77845 -1.0157779e-06 -3.5574321e-06 -2.8961603e-06 3.4062589e-06 -524.77845 0 773062 -524.77845 -524.77845 -8.8141368e-09 1.94579e-07 -1.602807e-07 -6.0740703e-08 -524.77845 0 Loop time of 0.461386 on 1 procs for 540 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.776894638 -524.77845124 -524.77845124 Force two-norm initial, final = 0.698456 2.07508e-10 Force max component initial, final = 0.565525 1.54388e-10 Final line search alpha, max atom move = 1 1.54388e-10 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39787 | 0.39787 | 0.39787 | 0.0 | 86.23 Neigh | 0.014634 | 0.014634 | 0.014634 | 0.0 | 3.17 Comm | 0.01264 | 0.01264 | 0.01264 | 0.0 | 2.74 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.08 Other | | 0.03579 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 773062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773062 -524.69936 -524.69936 370.66669 -100.81933 342.15546 870.66394 -524.69936 0 773100 -524.70149 -524.70149 2.3087085 9.5055119 -6.3901835 3.8107971 -524.70149 0 773200 -524.70161 -524.70161 1.6330229 0.78213934 4.3314126 -0.21448329 -524.70161 0 773300 -524.70161 -524.70161 0.75959527 1.7831736 -0.27566366 0.77127586 -524.70161 0 773400 -524.70161 -524.70161 0.3414549 0.17640929 0.68795096 0.16000445 -524.70161 0 773500 -524.70161 -524.70161 0.0040164153 0.19372332 -0.035496344 -0.14617773 -524.70161 0 773577 -524.70161 -524.70161 0.0038959563 0.0015915019 0.0050079552 0.0050884117 -524.70161 0 Loop time of 0.460416 on 1 procs for 515 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.69935531 -524.701614397 -524.701614397 Force two-norm initial, final = 0.775656 6.47694e-06 Force max component initial, final = 0.690702 4.03661e-06 Final line search alpha, max atom move = 1 4.03661e-06 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37901 | 0.37901 | 0.37901 | 0.0 | 82.32 Neigh | 0.032837 | 0.032837 | 0.032837 | 0.0 | 7.13 Comm | 0.013569 | 0.013569 | 0.013569 | 0.0 | 2.95 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.08 Other | | 0.03456 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 773577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773577 -524.62874 -524.62874 457.85232 109.17457 320.64891 943.73349 -524.62874 0 773600 -524.63103 -524.63103 32.314706 47.612616 7.3650137 41.966487 -524.63103 0 773700 -524.63134 -524.63134 -3.3821909 -0.54866183 -7.2499311 -2.3479798 -524.63134 0 773800 -524.63134 -524.63134 1.1204792 1.406561 1.5511235 0.40375295 -524.63134 0 773900 -524.63134 -524.63134 -0.19340854 -0.17862289 -0.45332372 0.051720982 -524.63134 0 774000 -524.63134 -524.63134 -0.0080155337 -0.0093435543 0.0018593308 -0.016562378 -524.63134 0 774100 -524.63134 -524.63134 -0.00011757095 -0.00024242287 -0.00037119196 0.00026090197 -524.63134 0 774200 -524.63134 -524.63134 -5.0072635e-07 -7.7371273e-07 -5.9220091e-07 -1.3626539e-07 -524.63134 0 774300 -524.63134 -524.63134 -6.770945e-08 -2.4064296e-08 -5.5601256e-08 -1.234628e-07 -524.63134 0 774380 -524.63134 -524.63134 -5.2543191e-08 -4.585288e-08 -6.9853309e-08 -4.1923385e-08 -524.63134 0 Loop time of 0.686771 on 1 procs for 803 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.628740602 -524.631343449 -524.631343449 Force two-norm initial, final = 0.825178 7.53109e-11 Force max component initial, final = 0.748867 5.5447e-11 Final line search alpha, max atom move = 1 5.5447e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59169 | 0.59169 | 0.59169 | 0.0 | 86.16 Neigh | 0.021129 | 0.021129 | 0.021129 | 0.0 | 3.08 Comm | 0.019079 | 0.019079 | 0.019079 | 0.0 | 2.78 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.09 Other | | 0.05417 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 774380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774380 -524.57161 -524.57161 420.45863 110.24177 247.86614 903.26798 -524.57161 0 774400 -524.5736 -524.5736 -14.126828 -98.883852 30.071852 26.431516 -524.5736 0 774500 -524.57388 -524.57388 -2.1173446 -2.314231 -3.5142401 -0.5235626 -524.57388 0 774600 -524.57389 -524.57389 -0.15347567 -0.78558703 0.21025463 0.11490539 -524.57389 0 774700 -524.57389 -524.57389 -0.069073343 0.15655541 -0.46966141 0.10588597 -524.57389 0 774800 -524.57389 -524.57389 -0.0035234649 -0.0050787849 -0.0068418988 0.001350289 -524.57389 0 774900 -524.57389 -524.57389 -7.8905288e-06 3.3202669e-05 -5.4472448e-05 -2.4018071e-06 -524.57389 0 774907 -524.57389 -524.57389 4.5661026e-06 -4.4077632e-05 1.6504614e-05 4.1271326e-05 -524.57389 0 Loop time of 0.464802 on 1 procs for 527 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.57160894 -524.573888284 -524.573888284 Force two-norm initial, final = 0.773184 5.24179e-08 Force max component initial, final = 0.716997 3.49987e-08 Final line search alpha, max atom move = 1 3.49987e-08 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38737 | 0.38737 | 0.38737 | 0.0 | 83.34 Neigh | 0.028693 | 0.028693 | 0.028693 | 0.0 | 6.17 Comm | 0.013339 | 0.013339 | 0.013339 | 0.0 | 2.87 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.02 Modify | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.08 Other | | 0.03495 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 774907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774907 -524.52993 -524.52993 404.071 174.71801 190.25107 847.24392 -524.52993 0 775000 -524.53181 -524.53181 -1.3650953 -3.6154202 -1.8934705 1.4136048 -524.53181 0 775100 -524.53182 -524.53182 0.50662254 0.93898564 0.7394565 -0.15857453 -524.53182 0 775200 -524.53182 -524.53182 0.60043919 1.7602189 -0.17513083 0.21622953 -524.53182 0 775300 -524.53182 -524.53182 0.035843307 0.057792508 0.28025725 -0.23051983 -524.53182 0 775400 -524.53182 -524.53182 -0.011793928 -0.0062625436 -0.0074270298 -0.021692209 -524.53182 0 775500 -524.53182 -524.53182 0.00022221779 0.0025793077 -0.00022807923 -0.0016845751 -524.53182 0 775502 -524.53182 -524.53182 0.00016230401 4.9161682e-05 2.107895e-05 0.00041667138 -524.53182 0 Loop time of 0.52085 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 = -524.529932627 -524.531818561 -524.531818561 Force two-norm initial, final = 0.721748 5.26605e-07 Force max component initial, final = 0.672745 3.30858e-07 Final line search alpha, max atom move = 1 3.30858e-07 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44179 | 0.44179 | 0.44179 | 0.0 | 84.82 Neigh | 0.024013 | 0.024013 | 0.024013 | 0.0 | 4.61 Comm | 0.014676 | 0.014676 | 0.014676 | 0.0 | 2.82 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.09 Other | | 0.03983 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 775502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775502 -524.50429 -524.50429 290.99219 29.904668 133.1222 709.94972 -524.50429 0 775600 -524.50543 -524.50543 3.0287658 9.1750199 7.612194 -7.7009164 -524.50543 0 775700 -524.50543 -524.50543 -1.3448277 -2.6997943 0.19110323 -1.5257922 -524.50543 0 775800 -524.50544 -524.50544 -0.37315925 -1.7208926 -1.2332292 1.834644 -524.50544 0 775900 -524.50544 -524.50544 -0.009132697 0.027256144 -0.027075483 -0.027578752 -524.50544 0 776000 -524.50544 -524.50544 0.0013090858 0.0032927511 0.00017649748 0.00045800874 -524.50544 0 776065 -524.50544 -524.50544 0.00011337254 0.00010096762 0.00018503476 5.4115261e-05 -524.50544 0 Loop time of 0.477672 on 1 procs for 563 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 = -524.504293741 -524.505435306 -524.505435306 Force two-norm initial, final = 0.584822 4.05957e-07 Force max component initial, final = 0.563912 1.47013e-07 Final line search alpha, max atom move = 1 1.47013e-07 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41319 | 0.41319 | 0.41319 | 0.0 | 86.50 Neigh | 0.013887 | 0.013887 | 0.013887 | 0.0 | 2.91 Comm | 0.01303 | 0.01303 | 0.01303 | 0.0 | 2.73 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.09 Other | | 0.03708 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 776065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776065 -524.49073 -524.49073 205.08983 -23.664887 76.717352 562.21702 -524.49073 0 776100 -524.4912 -524.4912 23.892492 37.863132 19.753857 14.060487 -524.4912 0 776200 -524.49133 -524.49133 1.2678672 4.1937794 2.2359769 -2.6261548 -524.49133 0 776300 -524.49133 -524.49133 2.4547118 3.8158359 0.53663181 3.0116677 -524.49133 0 776400 -524.49133 -524.49133 0.32674024 0.073227735 0.51096141 0.39603157 -524.49133 0 776500 -524.49133 -524.49133 0.070955042 -0.22656858 0.60267417 -0.16324047 -524.49133 0 776571 -524.49133 -524.49133 -0.021117396 -0.01565279 -0.022917083 -0.024782316 -524.49133 0 Loop time of 0.446602 on 1 procs for 506 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 = -524.490730413 -524.491331154 -524.491331154 Force two-norm initial, final = 0.455944 2.98888e-05 Force max component initial, final = 0.446678 1.96885e-05 Final line search alpha, max atom move = 1 1.96885e-05 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36864 | 0.36864 | 0.36864 | 0.0 | 82.54 Neigh | 0.03065 | 0.03065 | 0.03065 | 0.0 | 6.86 Comm | 0.013127 | 0.013127 | 0.013127 | 0.0 | 2.94 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.00035977 | 0.00035977 | 0.00035977 | 0.0 | 0.08 Other | | 0.03376 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 776571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776571 -524.48857 -524.48857 167.36676 74.670852 23.212037 404.2174 -524.48857 0 776600 -524.48877 -524.48877 14.531135 -2.6525424 52.699813 -6.4538647 -524.48877 0 776700 -524.48881 -524.48881 -0.27778404 -0.34402602 -0.11851909 -0.37080702 -524.48881 0 776800 -524.48881 -524.48881 -0.032290506 0.28629969 0.08546914 -0.46864035 -524.48881 0 776865 -524.48881 -524.48881 0.00063016548 0.0029202448 0.0020941708 -0.0031239191 -524.48881 0 Loop time of 0.255725 on 1 procs for 294 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.488573125 -524.4888112 -524.4888112 Force two-norm initial, final = 0.329003 8.7944e-06 Force max component initial, final = 0.321208 2.48232e-06 Final line search alpha, max atom move = 1 2.48232e-06 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21389 | 0.21389 | 0.21389 | 0.0 | 83.64 Neigh | 0.014638 | 0.014638 | 0.014638 | 0.0 | 5.72 Comm | 0.0073743 | 0.0073743 | 0.0073743 | 0.0 | 2.88 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.01 Modify | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.08 Other | | 0.01957 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 776865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776865 -524.49692 -524.49692 84.75119 109.09405 -40.655291 185.81481 -524.49692 0 776900 -524.49698 -524.49698 7.1516527 6.0502771 -13.402315 28.806996 -524.49698 0 777000 -524.49699 -524.49699 0.3041818 1.0830459 0.76849658 -0.93899711 -524.49699 0 777100 -524.49699 -524.49699 0.037547971 0.016447201 0.073906088 0.022290623 -524.49699 0 777139 -524.49699 -524.49699 0.0035464856 0.0035791979 0.00025151459 0.0068087444 -524.49699 0 Loop time of 0.230729 on 1 procs for 274 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 = -524.496921645 -524.496989703 -524.496989703 Force two-norm initial, final = 0.178691 1.09178e-05 Force max component initial, final = 0.147674 5.4111e-06 Final line search alpha, max atom move = 1 5.4111e-06 Iterations, force evaluations = 274 548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19908 | 0.19908 | 0.19908 | 0.0 | 86.28 Neigh | 0.0069067 | 0.0069067 | 0.0069067 | 0.0 | 2.99 Comm | 0.0063751 | 0.0063751 | 0.0063751 | 0.0 | 2.76 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.02 Modify | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.08 Other | | 0.01814 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 777139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777139 -524.51677 -524.51677 -94.954352 -95.411129 -109.4361 -80.015829 -524.51677 0 777200 -524.51705 -524.51705 1.2877226 0.25522206 1.2493466 2.3585991 -524.51705 0 777300 -524.51705 -524.51705 1.3557262 2.0765316 -0.0082498654 1.9988969 -524.51705 0 777400 -524.51705 -524.51705 0.46549249 0.25576634 0.19149032 0.94922081 -524.51705 0 777500 -524.51705 -524.51705 0.052241305 0.051796625 0.050748092 0.054179197 -524.51705 0 777586 -524.51705 -524.51705 8.3014083e-06 8.9621576e-05 -0.00014827654 8.3559187e-05 -524.51705 0 Loop time of 0.371 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 = -524.516771341 -524.517053907 -524.517053907 Force two-norm initial, final = 0.159814 7.57399e-07 Force max component initial, final = 0.0869774 1.64727e-07 Final line search alpha, max atom move = 1 1.64727e-07 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32415 | 0.32415 | 0.32415 | 0.0 | 87.37 Neigh | 0.0062113 | 0.0062113 | 0.0062113 | 0.0 | 1.67 Comm | 0.010169 | 0.010169 | 0.010169 | 0.0 | 2.74 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.00034547 | 0.00034547 | 0.00034547 | 0.0 | 0.09 Other | | 0.03008 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 777586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777586 -524.55029 -524.55029 -167.02579 -113.06666 -159.90558 -228.10512 -524.55029 0 777600 -524.55088 -524.55088 85.281329 132.49722 37.72655 85.62022 -524.55088 0 777700 -524.55094 -524.55094 -8.7378722 -25.86476 8.9767529 -9.3256099 -524.55094 0 777800 -524.55095 -524.55095 1.8976013 1.9687673 0.88366929 2.8403673 -524.55095 0 777900 -524.55095 -524.55095 -0.63558388 -0.16231717 -1.2918806 -0.45255385 -524.55095 0 778000 -524.55095 -524.55095 -0.0097985485 -0.079607945 0.035945524 0.014266776 -524.55095 0 778100 -524.55095 -524.55095 0.005148745 -0.0086925832 0.01586348 0.0082753377 -524.55095 0 778114 -524.55095 -524.55095 -0.0065902474 -0.013843977 -0.0014594178 -0.0044673475 -524.55095 0 Loop time of 0.466072 on 1 procs for 528 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 = -524.550293917 -524.550947086 -524.550947086 Force two-norm initial, final = 0.270388 1.727e-05 Force max component initial, final = 0.181278 1.10008e-05 Final line search alpha, max atom move = 1 1.10008e-05 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38353 | 0.38353 | 0.38353 | 0.0 | 82.29 Neigh | 0.032555 | 0.032555 | 0.032555 | 0.0 | 6.98 Comm | 0.013885 | 0.013885 | 0.013885 | 0.0 | 2.98 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 0.08 Other | | 0.03567 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 82 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 778114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778114 -524.59613 -524.59613 -214.24865 -116.12162 -213.86185 -312.76247 -524.59613 0 778200 -524.59712 -524.59712 -4.3575348 5.7932004 -12.15783 -6.7079748 -524.59712 0 778300 -524.59715 -524.59715 -1.4432639 5.3927116 -2.0023919 -7.7201114 -524.59715 0 778400 -524.59716 -524.59716 -0.097148706 -0.25003281 0.11457897 -0.15599228 -524.59716 0 778416 -524.59716 -524.59716 -0.049949041 -0.13527289 -0.10286072 0.088286492 -524.59716 0 Loop time of 0.277062 on 1 procs for 302 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 = -524.596126778 -524.597155151 -524.597155151 Force two-norm initial, final = 0.349989 0.000157162 Force max component initial, final = 0.248521 0.000107469 Final line search alpha, max atom move = 1 0.000107469 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21973 | 0.21973 | 0.21973 | 0.0 | 79.31 Neigh | 0.027928 | 0.027928 | 0.027928 | 0.0 | 10.08 Comm | 0.008662 | 0.008662 | 0.008662 | 0.0 | 3.13 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.01 Modify | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.09 Other | | 0.02047 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 778416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778416 -524.65231 -524.65231 -210.16371 -44.211199 -244.19919 -342.08074 -524.65231 0 778500 -524.65349 -524.65349 -18.242137 -7.8686387 -21.825253 -25.032519 -524.65349 0 778600 -524.6535 -524.6535 0.46935053 -0.083076846 2.2371251 -0.74599665 -524.6535 0 778700 -524.6535 -524.6535 -0.058545976 -0.2023848 0.65124619 -0.62449931 -524.6535 0 778800 -524.6535 -524.6535 -0.016500652 -0.011538768 -0.018186844 -0.019776344 -524.6535 0 778874 -524.6535 -524.6535 -0.00049583827 0.0023328152 -0.00344207 -0.00037826 -524.6535 0 Loop time of 0.392072 on 1 procs for 458 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.652310492 -524.653498527 -524.653498527 Force two-norm initial, final = 0.372787 5.44661e-06 Force max component initial, final = 0.271763 2.7341e-06 Final line search alpha, max atom move = 1 2.7341e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33329 | 0.33329 | 0.33329 | 0.0 | 85.01 Neigh | 0.016877 | 0.016877 | 0.016877 | 0.0 | 4.30 Comm | 0.011024 | 0.011024 | 0.011024 | 0.0 | 2.81 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.09 Other | | 0.03048 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 778874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778874 -524.71165 -524.71165 -119.11002 176.36121 -233.39855 -300.29271 -524.71165 0 778900 -524.71249 -524.71249 -33.075666 -19.234767 -41.849904 -38.142327 -524.71249 0 779000 -524.71256 -524.71256 0.63359961 1.1424881 1.9064288 -1.1481181 -524.71256 0 779100 -524.71256 -524.71256 0.99739339 1.6174964 -0.27409149 1.6487753 -524.71256 0 779200 -524.71256 -524.71256 0.16543928 0.12465194 -0.2792303 0.65089621 -524.71256 0 779300 -524.71256 -524.71256 0.06792344 0.016864572 0.098029971 0.088875775 -524.71256 0 779400 -524.71256 -524.71256 0.0023174482 0.0021082119 0.0003032993 0.0045408334 -524.71256 0 779431 -524.71256 -524.71256 0.00013091832 5.7332197e-05 0.00024228146 9.3141304e-05 -524.71256 0 Loop time of 0.473449 on 1 procs for 557 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.711653631 -524.712562886 -524.712562886 Force two-norm initial, final = 0.362424 2.12843e-07 Force max component initial, final = 0.238514 1.92428e-07 Final line search alpha, max atom move = 1 1.92428e-07 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40452 | 0.40452 | 0.40452 | 0.0 | 85.44 Neigh | 0.017793 | 0.017793 | 0.017793 | 0.0 | 3.76 Comm | 0.013161 | 0.013161 | 0.013161 | 0.0 | 2.78 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.09 Other | | 0.03749 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 779431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779431 -524.76358 -524.76358 -36.829001 345.93379 -200.94577 -255.47502 -524.76358 0 779500 -524.76412 -524.76412 -13.746985 -10.020096 -8.1794498 -23.04141 -524.76412 0 779600 -524.76413 -524.76413 1.9951547 2.9446655 2.4953248 0.54547384 -524.76413 0 779700 -524.76413 -524.76413 2.3384206 0.95091746 4.5988569 1.4654874 -524.76413 0 779800 -524.76414 -524.76414 -0.42575144 -0.65720386 0.040334396 -0.66038486 -524.76414 0 779900 -524.76414 -524.76414 -0.1617799 0.066966616 -0.65713975 0.10483342 -524.76414 0 780000 -524.76414 -524.76414 -0.031976139 -0.018371556 -0.011369789 -0.066187074 -524.76414 0 780012 -524.76414 -524.76414 -0.0027122732 -0.0074061903 0.00350411 -0.0042347393 -524.76414 0 Loop time of 0.498257 on 1 procs for 581 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 = -524.763577324 -524.764135474 -524.764135474 Force two-norm initial, final = 0.392288 9.76369e-06 Force max component initial, final = 0.274727 5.88031e-06 Final line search alpha, max atom move = 1 5.88031e-06 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42269 | 0.42269 | 0.42269 | 0.0 | 84.83 Neigh | 0.022352 | 0.022352 | 0.022352 | 0.0 | 4.49 Comm | 0.01408 | 0.01408 | 0.01408 | 0.0 | 2.83 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.09 Other | | 0.03862 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 780012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780012 -524.79867 -524.79867 -22.363705 392.64667 -156.04067 -303.69711 -524.79867 0 780100 -524.79903 -524.79903 1.1128626 -2.5693203 -1.4380306 7.3459386 -524.79903 0 780200 -524.79904 -524.79904 -0.085133502 -0.10903869 0.023251874 -0.16961369 -524.79904 0 780260 -524.79904 -524.79904 -0.052484935 -0.063229251 -0.043371421 -0.050854133 -524.79904 0 Loop time of 0.220013 on 1 procs for 248 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.798673771 -524.799036421 -524.799036421 Force two-norm initial, final = 0.418847 8.48358e-05 Force max component initial, final = 0.311803 5.01982e-05 Final line search alpha, max atom move = 1 5.01982e-05 Iterations, force evaluations = 248 496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17865 | 0.17865 | 0.17865 | 0.0 | 81.20 Neigh | 0.017956 | 0.017956 | 0.017956 | 0.0 | 8.16 Comm | 0.0066562 | 0.0066562 | 0.0066562 | 0.0 | 3.03 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.01 Modify | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.08 Other | | 0.01656 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 780260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780260 -524.81091 -524.81091 -6.1722769 377.97495 -98.210487 -298.2813 -524.81091 0 780300 -524.81108 -524.81108 6.8927743 14.974672 -5.2989459 11.002597 -524.81108 0 780400 -524.8111 -524.8111 0.089766122 1.0209767 0.0024395931 -0.75411791 -524.8111 0 780500 -524.8111 -524.8111 -0.48928298 0.23166134 -0.78656482 -0.91294546 -524.8111 0 780600 -524.8111 -524.8111 -0.030576028 -0.18495054 0.12179433 -0.028571865 -524.8111 0 780700 -524.8111 -524.8111 -0.000479128 0.0021858983 -0.0055284607 0.0019051783 -524.8111 0 780784 -524.8111 -524.8111 3.7537992e-06 3.2701882e-06 -4.2102627e-05 5.0093836e-05 -524.8111 0 Loop time of 0.437106 on 1 procs for 524 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.810913482 -524.81109622 -524.81109622 Force two-norm initial, final = 0.391114 7.86242e-08 Force max component initial, final = 0.300134 3.97817e-08 Final line search alpha, max atom move = 1 3.97817e-08 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37719 | 0.37719 | 0.37719 | 0.0 | 86.29 Neigh | 0.012703 | 0.012703 | 0.012703 | 0.0 | 2.91 Comm | 0.012123 | 0.012123 | 0.012123 | 0.0 | 2.77 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Modify | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.09 Other | | 0.03465 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 34 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 780784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780784 -524.79628 -524.79628 80.158468 352.16294 -33.644577 -78.042958 -524.79628 0 780800 -524.79642 -524.79642 6.6068092 7.2816172 5.8880612 6.6507493 -524.79642 0 780900 -524.79642 -524.79642 -0.94993616 -1.3195049 -0.20952103 -1.3207826 -524.79642 0 781000 -524.79642 -524.79642 0.3214445 0.47705529 0.45380239 0.033475831 -524.79642 0 781100 -524.79642 -524.79642 -0.0051768044 0.043405426 -0.069734067 0.010798229 -524.79642 0 781123 -524.79642 -524.79642 0.06259979 0.0011916525 0.087024814 0.099582903 -524.79642 0 Loop time of 0.277718 on 1 procs for 339 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 = -524.796282316 -524.79641695 -524.79641695 Force two-norm initial, final = 0.294726 0.000120959 Force max component initial, final = 0.279626 7.90786e-05 Final line search alpha, max atom move = 1 7.90786e-05 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24436 | 0.24436 | 0.24436 | 0.0 | 87.99 Neigh | 0.0030332 | 0.0030332 | 0.0030332 | 0.0 | 1.09 Comm | 0.0076041 | 0.0076041 | 0.0076041 | 0.0 | 2.74 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.02 Modify | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.09 Other | | 0.02242 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 781123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781123 -524.75248 -524.75248 161.46001 254.19548 -4.9362454 235.12079 -524.75248 0 781200 -524.75323 -524.75323 5.448259 42.673352 -20.985767 -5.3428078 -524.75323 0 781300 -524.75324 -524.75324 0.24510106 -0.42815533 1.5939094 -0.43045087 -524.75324 0 781400 -524.75324 -524.75324 0.16086188 -0.94082708 0.55652647 0.86688625 -524.75324 0 781500 -524.75324 -524.75324 0.066790364 0.079395849 0.058481238 0.062494006 -524.75324 0 781531 -524.75324 -524.75324 -0.0012745485 0.0057936313 -0.0084170871 -0.0012001898 -524.75324 0 Loop time of 0.347266 on 1 procs for 408 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.752483845 -524.753241521 -524.753241521 Force two-norm initial, final = 0.30782 9.78382e-06 Force max component initial, final = 0.201848 6.68482e-06 Final line search alpha, max atom move = 1 6.68482e-06 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29429 | 0.29429 | 0.29429 | 0.0 | 84.74 Neigh | 0.015268 | 0.015268 | 0.015268 | 0.0 | 4.40 Comm | 0.0099423 | 0.0099423 | 0.0099423 | 0.0 | 2.86 Output | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.01 Modify | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.09 Other | | 0.02741 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 781531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781531 -524.67998 -524.67998 175.99323 62.044162 -35.285069 501.22061 -524.67998 0 781600 -524.6818 -524.6818 10.352364 13.510505 11.283776 6.2628105 -524.6818 0 781700 -524.68183 -524.68183 0.57972382 0.90296827 0.59771043 0.23849274 -524.68183 0 781800 -524.68183 -524.68183 0.040936606 0.0056762177 0.050885886 0.066247714 -524.68183 0 781900 -524.68183 -524.68183 9.5558985e-06 0.00034141651 0.00035235151 -0.00066510033 -524.68183 0 782000 -524.68183 -524.68183 6.9633462e-07 6.2398103e-07 7.6395359e-07 7.0106923e-07 -524.68183 0 782065 -524.68183 -524.68183 3.6217368e-09 -8.3259903e-09 3.5764179e-10 1.8833559e-08 -524.68183 0 Loop time of 0.457788 on 1 procs for 534 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 = -524.679975476 -524.681834722 -524.681834722 Force two-norm initial, final = 0.450032 3.05756e-11 Force max component initial, final = 0.398062 1.49567e-11 Final line search alpha, max atom move = 1 1.49567e-11 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38443 | 0.38443 | 0.38443 | 0.0 | 83.98 Neigh | 0.023618 | 0.023618 | 0.023618 | 0.0 | 5.16 Comm | 0.013328 | 0.013328 | 0.013328 | 0.0 | 2.91 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.08 Other | | 0.03596 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 782065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782065 -524.58296 -524.58296 231.44652 -31.383314 -10.058133 735.781 -524.58296 0 782100 -524.58606 -524.58606 94.259428 101.37286 117.3385 64.066918 -524.58606 0 782200 -524.58628 -524.58628 -5.1394658 -7.0529365 2.7557278 -11.121189 -524.58628 0 782300 -524.58629 -524.58629 0.047500163 0.069113051 0.2485769 -0.17518946 -524.58629 0 782400 -524.58629 -524.58629 0.10571189 0.092529865 0.17985712 0.044748684 -524.58629 0 782432 -524.58629 -524.58629 0.00077162699 -0.0036661345 0.0036149911 0.0023660244 -524.58629 0 Loop time of 0.33051 on 1 procs for 367 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 = -524.582960642 -524.586289625 -524.586289625 Force two-norm initial, final = 0.641435 2.63373e-05 Force max component initial, final = 0.584466 7.93423e-06 Final line search alpha, max atom move = 1 7.93423e-06 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26604 | 0.26604 | 0.26604 | 0.0 | 80.49 Neigh | 0.02958 | 0.02958 | 0.02958 | 0.0 | 8.95 Comm | 0.010056 | 0.010056 | 0.010056 | 0.0 | 3.04 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.08 Other | | 0.02452 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 782432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782432 -524.47053 -524.47053 294.67258 -40.609437 20.676929 903.95025 -524.47053 0 782500 -524.47503 -524.47503 -179.45474 -312.33428 -190.0648 -35.965133 -524.47503 0 782600 -524.47513 -524.47513 4.432394 9.3149401 4.9371755 -0.95493372 -524.47513 0 782700 -524.47513 -524.47513 -0.25276435 2.405128 -1.9057685 -1.2576526 -524.47513 0 782800 -524.47513 -524.47513 0.0036551693 0.3562886 0.070952303 -0.4162754 -524.47513 0 782900 -524.47513 -524.47513 0.0097154347 0.0058282818 0.0034764002 0.019841622 -524.47513 0 783000 -524.47513 -524.47513 -3.4653239e-05 0.00019908845 -0.00029992709 -3.1210794e-06 -524.47513 0 783064 -524.47513 -524.47513 -9.6817984e-06 -1.1291267e-06 -2.1872525e-05 -6.0437434e-06 -524.47513 0 Loop time of 0.552973 on 1 procs for 632 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.470532855 -524.47513337 -524.47513337 Force two-norm initial, final = 0.783061 3.89563e-08 Force max component initial, final = 0.718253 1.73844e-08 Final line search alpha, max atom move = 1 1.73844e-08 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45565 | 0.45565 | 0.45565 | 0.0 | 82.40 Neigh | 0.038437 | 0.038437 | 0.038437 | 0.0 | 6.95 Comm | 0.01637 | 0.01637 | 0.01637 | 0.0 | 2.96 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.08 Other | | 0.04198 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 102 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 783064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783064 -524.3522 -524.3522 361.72919 7.3540719 62.494886 1015.3386 -524.3522 0 783100 -524.35725 -524.35725 21.463794 100.32938 -25.347755 -10.590246 -524.35725 0 783200 -524.35758 -524.35758 0.88537538 -3.2612753 -0.373812 6.2912134 -524.35758 0 783300 -524.35758 -524.35758 -0.30787381 -0.83678553 2.2693653 -2.3562012 -524.35758 0 783400 -524.35758 -524.35758 -0.53554226 -0.31228397 -0.93172956 -0.36261325 -524.35758 0 783500 -524.35758 -524.35758 0.013696486 0.10156016 0.020491127 -0.080961824 -524.35758 0 783549 -524.35758 -524.35758 4.0293161e-05 0.00068847812 0.00030396057 -0.0008715592 -524.35758 0 Loop time of 0.412443 on 1 procs for 485 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.352195634 -524.357584162 -524.357584162 Force two-norm initial, final = 0.875698 1.69297e-06 Force max component initial, final = 0.807012 6.92711e-07 Final line search alpha, max atom move = 1 6.92711e-07 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35155 | 0.35155 | 0.35155 | 0.0 | 85.24 Neigh | 0.016568 | 0.016568 | 0.016568 | 0.0 | 4.02 Comm | 0.011634 | 0.011634 | 0.011634 | 0.0 | 2.82 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.09 Other | | 0.03227 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 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 : 783549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783549 -524.23547 -524.23547 300.94521 -98.648864 23.333656 978.15083 -524.23547 0 783600 -524.24051 -524.24051 -79.71761 -47.606651 -112.91892 -78.627261 -524.24051 0 783700 -524.24067 -524.24067 2.7055763 5.7518913 -1.9339554 4.298793 -524.24067 0 783800 -524.24067 -524.24067 0.75920475 -0.58385625 1.1038357 1.7576348 -524.24067 0 783900 -524.24067 -524.24067 -0.0036644135 -0.0080119734 -0.0048057084 0.0018244412 -524.24067 0 783971 -524.24067 -524.24067 -2.7644761e-05 0.00016440865 -0.00022014523 -2.7197708e-05 -524.24067 0 Loop time of 0.373613 on 1 procs for 422 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 = -524.235465907 -524.240670715 -524.240670715 Force two-norm initial, final = 0.848962 8.33017e-07 Force max component initial, final = 0.777759 1.75101e-07 Final line search alpha, max atom move = 1 1.75101e-07 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30948 | 0.30948 | 0.30948 | 0.0 | 82.84 Neigh | 0.024775 | 0.024775 | 0.024775 | 0.0 | 6.63 Comm | 0.010873 | 0.010873 | 0.010873 | 0.0 | 2.91 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.08 Other | | 0.02814 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 783971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783971 -524.2777 -524.2777 -133.8913 -55.677791 67.940715 -413.93683 -524.2777 0 784000 -524.27824 -524.27824 -20.317943 -39.487447 67.567989 -89.034373 -524.27824 0 784100 -524.27831 -524.27831 5.8417557 5.9449989 7.3120054 4.2682626 -524.27831 0 784200 -524.27832 -524.27832 1.0358128 3.1150132 0.33772954 -0.34530443 -524.27832 0 784300 -524.27832 -524.27832 1.112259 1.1308386 0.75518671 1.4507517 -524.27832 0 784400 -524.27832 -524.27832 -0.10345363 -0.77682368 -0.54495124 1.011414 -524.27832 0 784500 -524.27832 -524.27832 0.18029632 0.18389447 0.23703792 0.11995657 -524.27832 0 784565 -524.27832 -524.27832 -0.034889993 0.0030051029 -0.028628602 -0.07904648 -524.27832 0 Loop time of 0.506036 on 1 procs for 594 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.277697294 -524.278315808 -524.278315808 Force two-norm initial, final = 0.351217 7.18694e-05 Force max component initial, final = 0.32925 6.28764e-05 Final line search alpha, max atom move = 1 6.28764e-05 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43195 | 0.43195 | 0.43195 | 0.0 | 85.36 Neigh | 0.01995 | 0.01995 | 0.01995 | 0.0 | 3.94 Comm | 0.014175 | 0.014175 | 0.014175 | 0.0 | 2.80 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.09 Other | | 0.03944 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 784565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784565 -524.16211 -524.16211 258.86908 -206.54355 31.640089 951.51069 -524.16211 0 784600 -524.16621 -524.16621 100.60414 156.3935 232.94171 -87.522793 -524.16621 0 784700 -524.16651 -524.16651 -5.0334446 25.849974 -14.343857 -26.606451 -524.16651 0 784800 -524.16652 -524.16652 5.8659891 0.54896924 11.485764 5.5632338 -524.16652 0 784900 -524.16652 -524.16652 -0.73394564 1.4129268 -1.7534931 -1.8612706 -524.16652 0 785000 -524.16652 -524.16652 0.079555664 0.13391649 0.11365755 -0.008907056 -524.16652 0 785100 -524.16652 -524.16652 0.1703671 0.26315017 0.025735698 0.22221544 -524.16652 0 785200 -524.16652 -524.16652 0.38559174 0.22199272 0.34416384 0.59061865 -524.16652 0 785300 -524.16652 -524.16652 0.00081384181 0.000914168 0.0031982739 -0.0016709165 -524.16652 0 785322 -524.16652 -524.16652 0.0029699031 0.0087909752 0.0013686454 -0.0012499115 -524.16652 0 Loop time of 0.671398 on 1 procs for 757 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.162110699 -524.166524287 -524.166524287 Force two-norm initial, final = 0.8318 1.33521e-05 Force max component initial, final = 0.75674 6.99444e-06 Final line search alpha, max atom move = 1 6.99444e-06 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55573 | 0.55573 | 0.55573 | 0.0 | 82.77 Neigh | 0.045416 | 0.045416 | 0.045416 | 0.0 | 6.76 Comm | 0.019452 | 0.019452 | 0.019452 | 0.0 | 2.90 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.01 Modify | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.08 Other | | 0.05017 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 116 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 : 785322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785322 -524.05595 -524.05595 231.0495 -218.01851 23.211008 887.95601 -524.05595 0 785400 -524.05978 -524.05978 -47.380303 -81.068862 -25.861804 -35.210244 -524.05978 0 785500 -524.05982 -524.05982 1.5679247 9.6341861 5.6207101 -10.551122 -524.05982 0 785600 -524.05982 -524.05982 -0.25554415 -0.27425894 0.082221153 -0.57459467 -524.05982 0 785615 -524.05982 -524.05982 -0.063740891 -0.072890446 -0.056073682 -0.062258545 -524.05982 0 Loop time of 0.279611 on 1 procs for 293 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.055946671 -524.05982433 -524.05982433 Force two-norm initial, final = 0.779299 0.000103674 Force max component initial, final = 0.706408 5.80109e-05 Final line search alpha, max atom move = 1 5.80109e-05 Iterations, force evaluations = 293 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21553 | 0.21553 | 0.21553 | 0.0 | 77.08 Neigh | 0.035295 | 0.035295 | 0.035295 | 0.0 | 12.62 Comm | 0.0089071 | 0.0089071 | 0.0089071 | 0.0 | 3.19 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.02 Modify | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.07 Other | | 0.01964 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 91 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 : 785615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785615 -523.95993 -523.95993 253.48367 -98.72171 30.171995 829.00071 -523.95993 0 785700 -523.96328 -523.96328 -79.913713 -56.274384 -86.924482 -96.542274 -523.96328 0 785800 -523.9633 -523.9633 0.2793985 1.820609 2.9940278 -3.9764413 -523.9633 0 785900 -523.9633 -523.9633 -1.6864583 -2.2389149 -1.1217413 -1.6987187 -523.9633 0 786000 -523.9633 -523.9633 0.067751244 0.12313412 0.19974325 -0.11962363 -523.9633 0 786100 -523.9633 -523.9633 0.018758692 0.097981925 -0.037870368 -0.0038354818 -523.9633 0 786200 -523.9633 -523.9633 0.015769551 0.040883644 0.001132717 0.005292293 -523.9633 0 786248 -523.9633 -523.9633 0.011334679 0.0054301865 0.0033791012 0.025194749 -523.9633 0 Loop time of 0.554774 on 1 procs for 633 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.959932204 -523.963302892 -523.963302892 Force two-norm initial, final = 0.711624 2.19398e-05 Force max component initial, final = 0.659702 2.00488e-05 Final line search alpha, max atom move = 1 2.00488e-05 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46592 | 0.46592 | 0.46592 | 0.0 | 83.98 Neigh | 0.02946 | 0.02946 | 0.02946 | 0.0 | 5.31 Comm | 0.016058 | 0.016058 | 0.016058 | 0.0 | 2.89 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.01 Modify | 0.00048518 | 0.00048518 | 0.00048518 | 0.0 | 0.09 Other | | 0.04278 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 786248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786248 -523.87973 -523.87973 266.99468 63.135119 -3.659741 741.50865 -523.87973 0 786300 -523.88236 -523.88236 -7.9949976 30.528984 5.1915267 -59.705504 -523.88236 0 786400 -523.88246 -523.88246 0.74072659 3.3960503 -1.5495255 0.37565499 -523.88246 0 786500 -523.88246 -523.88246 -0.15361664 0.045766062 -0.43963842 -0.066977555 -523.88246 0 786600 -523.88246 -523.88246 -0.0016960378 -0.0034437209 -0.0010475106 -0.000596882 -523.88246 0 786688 -523.88246 -523.88246 -5.3894188e-06 -3.5851305e-06 -7.1702069e-06 -5.412919e-06 -523.88246 0 Loop time of 0.388248 on 1 procs for 440 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.879732506 -523.882458765 -523.882458765 Force two-norm initial, final = 0.631912 7.98894e-09 Force max component initial, final = 0.590268 5.7098e-09 Final line search alpha, max atom move = 1 5.7098e-09 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32303 | 0.32303 | 0.32303 | 0.0 | 83.20 Neigh | 0.023549 | 0.023549 | 0.023549 | 0.0 | 6.07 Comm | 0.011251 | 0.011251 | 0.011251 | 0.0 | 2.90 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.01 Modify | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.08 Other | | 0.03006 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 786688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786688 -523.82055 -523.82055 266.49309 221.73569 -51.479081 629.22267 -523.82055 0 786700 -523.82194 -523.82194 -32.693226 -41.082531 -65.03044 8.033294 -523.82194 0 786800 -523.82252 -523.82252 -0.57125234 -11.101664 -23.30461 32.692517 -523.82252 0 786900 -523.82253 -523.82253 -2.1908412 -1.1663815 -5.1592562 -0.24688592 -523.82253 0 787000 -523.82253 -523.82253 -0.0020442244 0.0113116 -0.010188703 -0.0072555694 -523.82253 0 787100 -523.82253 -523.82253 4.0296455e-06 -5.4552129e-05 -0.00012793125 0.00019457231 -523.82253 0 787117 -523.82253 -523.82253 -1.6121485e-06 -2.3788897e-06 -7.5774672e-07 -1.6998091e-06 -523.82253 0 Loop time of 0.383022 on 1 procs for 429 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 = -523.820548589 -523.822529021 -523.822529021 Force two-norm initial, final = 0.561828 3.31655e-09 Force max component initial, final = 0.501054 1.89478e-09 Final line search alpha, max atom move = 1 1.89478e-09 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31774 | 0.31774 | 0.31774 | 0.0 | 82.96 Neigh | 0.024749 | 0.024749 | 0.024749 | 0.0 | 6.46 Comm | 0.011183 | 0.011183 | 0.011183 | 0.0 | 2.92 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.02 Modify | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.08 Other | | 0.02896 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19566 ave 19566 max 19566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19566 Ave neighs/atom = 168.672 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 787117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787117 -523.78405 -523.78405 172.93221 145.23634 -72.262263 445.82255 -523.78405 0 787200 -523.785 -523.785 5.2637177 3.3628256 7.4045805 5.023747 -523.785 0 787300 -523.78502 -523.78502 -0.65913258 -0.65628601 -0.79130327 -0.52980845 -523.78502 0 787400 -523.78502 -523.78502 -0.10457121 -0.1773979 -0.083050542 -0.053265174 -523.78502 0 787491 -523.78502 -523.78502 0.0015145732 0.0013469324 0.001838142 0.0013586454 -523.78502 0 Loop time of 0.332241 on 1 procs for 374 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.784054579 -523.785017138 -523.785017138 Force two-norm initial, final = 0.395881 3.18584e-06 Force max component initial, final = 0.35513 1.46463e-06 Final line search alpha, max atom move = 1 1.46463e-06 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27488 | 0.27488 | 0.27488 | 0.0 | 82.73 Neigh | 0.02247 | 0.02247 | 0.02247 | 0.0 | 6.76 Comm | 0.0097265 | 0.0097265 | 0.0097265 | 0.0 | 2.93 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.01 Modify | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.09 Other | | 0.02484 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 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 : 787491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787491 -523.76541 -523.76541 43.435637 -50.590881 -60.785344 241.68314 -523.76541 0 787500 -523.76556 -523.76556 -60.13885 -26.923262 -32.212399 -121.28089 -523.76556 0 787600 -523.76565 -523.76565 -2.1529064 -1.4176228 -1.8271165 -3.21398 -523.76565 0 787700 -523.76565 -523.76565 -0.055270089 0.52318909 -0.014644276 -0.67435508 -523.76565 0 787782 -523.76565 -523.76565 -0.0052815773 -0.0049460205 0.00013930581 -0.011038017 -523.76565 0 Loop time of 0.258093 on 1 procs for 291 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 = -523.765408848 -523.765654886 -523.765654886 Force two-norm initial, final = 0.209621 1.54743e-05 Force max component initial, final = 0.192564 8.79436e-06 Final line search alpha, max atom move = 1 8.79436e-06 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2139 | 0.2139 | 0.2139 | 0.0 | 82.88 Neigh | 0.017092 | 0.017092 | 0.017092 | 0.0 | 6.62 Comm | 0.0075111 | 0.0075111 | 0.0075111 | 0.0 | 2.91 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.01 Modify | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.08 Other | | 0.01935 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 787782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787782 -523.76269 -523.76269 38.832964 18.109488 -26.521709 124.91111 -523.76269 0 787800 -523.76271 -523.76271 -14.88273 -7.0273505 0.66700644 -38.287846 -523.76271 0 787900 -523.76273 -523.76273 -0.1485298 -0.077958595 -0.17189186 -0.19573896 -523.76273 0 788000 -523.76273 -523.76273 0.0032172523 -0.0037233216 0.013589599 -0.00021452028 -523.76273 0 788042 -523.76273 -523.76273 0.0022583502 0.00015880281 0.0054596029 0.001156645 -523.76273 0 Loop time of 0.226994 on 1 procs for 260 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 = -523.762687623 -523.762726503 -523.762726503 Force two-norm initial, final = 0.10375 6.01704e-06 Force max component initial, final = 0.0995347 4.35077e-06 Final line search alpha, max atom move = 1 4.35077e-06 Iterations, force evaluations = 260 520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19375 | 0.19375 | 0.19375 | 0.0 | 85.35 Neigh | 0.0093627 | 0.0093627 | 0.0093627 | 0.0 | 4.12 Comm | 0.0063548 | 0.0063548 | 0.0063548 | 0.0 | 2.80 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.02 Modify | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.08 Other | | 0.01732 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 788042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788042 -523.77625 -523.77625 39.31834 102.743 9.7316871 5.4803272 -523.77625 0 788100 -523.77627 -523.77627 -0.72137717 -0.049070576 -0.85766705 -1.2573939 -523.77627 0 788200 -523.77627 -523.77627 0.25504016 0.28513714 0.15424292 0.32574042 -523.77627 0 788300 -523.77627 -523.77627 0.043771766 0.05646044 0.043291867 0.031562992 -523.77627 0 788400 -523.77627 -523.77627 -0.22461301 -0.15375168 -0.30442134 -0.21566602 -523.77627 0 788431 -523.77627 -523.77627 -6.236037e-05 -0.0061334957 0.0047521274 0.0011942872 -523.77627 0 Loop time of 0.325351 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 = -523.776245855 -523.7762743 -523.7762743 Force two-norm initial, final = 0.087095 8.33247e-06 Force max component initial, final = 0.0818747 4.88757e-06 Final line search alpha, max atom move = 1 4.88757e-06 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2885 | 0.2885 | 0.2885 | 0.0 | 88.67 Neigh | 0.0023506 | 0.0023506 | 0.0023506 | 0.0 | 0.72 Comm | 0.0084634 | 0.0084634 | 0.0084634 | 0.0 | 2.60 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.01 Modify | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.09 Other | | 0.02571 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 788431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788431 -523.80645 -523.80645 -48.281837 21.546924 23.618509 -190.01094 -523.80645 0 788500 -523.8068 -523.8068 -11.853528 -3.6522808 -6.8442339 -25.06407 -523.8068 0 788600 -523.80684 -523.80684 -0.045152549 -1.2202826 1.3932109 -0.30838596 -523.80684 0 788700 -523.80684 -523.80684 -0.25151853 -0.4505266 -0.12767425 -0.17635474 -523.80684 0 788800 -523.80684 -523.80684 0.0017179522 0.002748607 0.0023053672 9.9882293e-05 -523.80684 0 788839 -523.80684 -523.80684 -0.0027269319 -0.0025260461 -0.0027631644 -0.0028915852 -523.80684 0 Loop time of 0.396917 on 1 procs for 408 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.806452846 -523.806836799 -523.806836799 Force two-norm initial, final = 0.173465 3.78222e-06 Force max component initial, final = 0.151418 2.30429e-06 Final line search alpha, max atom move = 1 2.30429e-06 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30259 | 0.30259 | 0.30259 | 0.0 | 76.24 Neigh | 0.053915 | 0.053915 | 0.053915 | 0.0 | 13.58 Comm | 0.012674 | 0.012674 | 0.012674 | 0.0 | 3.19 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.07 Other | | 0.0274 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 138 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 : 788839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788839 -523.85721 -523.85721 -220.20762 -194.56891 -1.014266 -465.03967 -523.85721 0 788900 -523.85867 -523.85867 -17.699806 -96.433368 68.681162 -25.347212 -523.85867 0 789000 -523.85872 -523.85872 -0.70804775 -1.1240945 -1.3583641 0.35831531 -523.85872 0 789100 -523.85872 -523.85872 0.059756342 0.6025155 -0.43130283 0.0080563557 -523.85872 0 789200 -523.85872 -523.85872 0.0038515137 0.010919003 -0.00079428065 0.0014298189 -523.85872 0 789300 -523.85872 -523.85872 -6.5358893e-05 -0.00025570054 0.00034329044 -0.00028366659 -523.85872 0 789353 -523.85872 -523.85872 6.2607063e-06 0.00016799059 -0.00011203418 -3.7174284e-05 -523.85872 0 Loop time of 0.45195 on 1 procs for 514 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.857211974 -523.858721499 -523.858721499 Force two-norm initial, final = 0.428308 1.67268e-07 Force max component initial, final = 0.370537 1.3382e-07 Final line search alpha, max atom move = 1 1.3382e-07 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38347 | 0.38347 | 0.38347 | 0.0 | 84.85 Neigh | 0.020416 | 0.020416 | 0.020416 | 0.0 | 4.52 Comm | 0.012786 | 0.012786 | 0.012786 | 0.0 | 2.83 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.01 Modify | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.09 Other | | 0.03482 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 789353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789353 -523.9305 -523.9305 -276.96516 -122.86107 -48.802103 -659.23231 -523.9305 0 789400 -523.93282 -523.93282 -31.306523 -53.463353 -83.966104 43.509889 -523.93282 0 789500 -523.93306 -523.93306 -4.5550523 -2.6056177 -8.0016437 -3.0578955 -523.93306 0 789600 -523.93306 -523.93306 1.3804125 -0.34136581 1.792042 2.6905614 -523.93306 0 789700 -523.93306 -523.93306 -0.14783712 -0.1441231 -0.19345275 -0.10593551 -523.93306 0 789800 -523.93306 -523.93306 0.0010471703 0.00068779685 0.001625403 0.00082831115 -523.93306 0 789874 -523.93306 -523.93306 5.8236001e-06 6.4355276e-05 -1.9794528e-05 -2.7089948e-05 -523.93306 0 Loop time of 0.467016 on 1 procs for 521 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.930502146 -523.933064588 -523.933064588 Force two-norm initial, final = 0.570565 5.96626e-08 Force max component initial, final = 0.525098 5.12433e-08 Final line search alpha, max atom move = 1 5.12433e-08 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38649 | 0.38649 | 0.38649 | 0.0 | 82.76 Neigh | 0.031422 | 0.031422 | 0.031422 | 0.0 | 6.73 Comm | 0.013574 | 0.013574 | 0.013574 | 0.0 | 2.91 Output | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.01 Modify | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.08 Other | | 0.03512 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 789874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789874 -524.02228 -524.02228 -280.97395 40.316029 -78.526191 -804.71167 -524.02228 0 789900 -524.02531 -524.02531 71.205578 -17.709692 134.9209 96.405527 -524.02531 0 790000 -524.02566 -524.02566 4.2850128 1.9591738 2.1785365 8.7173282 -524.02566 0 790100 -524.02567 -524.02567 -1.0017549 1.508197 -1.8048368 -2.708625 -524.02567 0 790200 -524.02567 -524.02567 -0.036602015 0.62825063 -0.74986112 0.011804438 -524.02567 0 790300 -524.02567 -524.02567 0.001770087 0.13350387 -0.032609632 -0.095583974 -524.02567 0 790400 -524.02567 -524.02567 -0.032724351 -0.019735439 -0.063680949 -0.014756666 -524.02567 0 790500 -524.02567 -524.02567 0.021988333 0.019563731 0.004779569 0.041621699 -524.02567 0 790532 -524.02567 -524.02567 -0.040348442 -0.027592617 -0.039245791 -0.054206917 -524.02567 0 Loop time of 0.575136 on 1 procs for 658 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.022280882 -524.025669495 -524.025669495 Force two-norm initial, final = 0.685102 5.83376e-05 Force max component initial, final = 0.640736 4.31624e-05 Final line search alpha, max atom move = 1 4.31624e-05 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48734 | 0.48734 | 0.48734 | 0.0 | 84.74 Neigh | 0.027343 | 0.027343 | 0.027343 | 0.0 | 4.75 Comm | 0.01605 | 0.01605 | 0.01605 | 0.0 | 2.79 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.01 Modify | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 0.08 Other | | 0.04385 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 790532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790532 -524.12706 -524.12706 -276.63352 170.50387 -69.491695 -930.91274 -524.12706 0 790600 -524.13107 -524.13107 -2.7165667 7.1268486 -88.382107 73.105558 -524.13107 0 790700 -524.13114 -524.13114 -2.199741 2.8923786 -6.340563 -3.1510385 -524.13114 0 790800 -524.13115 -524.13115 -2.3882502 -5.2973289 -7.2834021 5.4159803 -524.13115 0 790900 -524.13115 -524.13115 -5.0471666 -7.4856106 -3.1306116 -4.5252775 -524.13115 0 791000 -524.13115 -524.13115 0.50917746 0.80386617 1.094131 -0.37046482 -524.13115 0 791100 -524.13115 -524.13115 0.043150581 0.066877422 0.1145091 -0.051934774 -524.13115 0 791179 -524.13115 -524.13115 -0.014286804 -0.0107877 -0.0099681359 -0.022104575 -524.13115 0 Loop time of 0.622532 on 1 procs for 647 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.127064608 -524.131154783 -524.131154783 Force two-norm initial, final = 0.7989 2.30549e-05 Force max component initial, final = 0.740947 1.75952e-05 Final line search alpha, max atom move = 1 1.75952e-05 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51504 | 0.51504 | 0.51504 | 0.0 | 82.73 Neigh | 0.046646 | 0.046646 | 0.046646 | 0.0 | 7.49 Comm | 0.017273 | 0.017273 | 0.017273 | 0.0 | 2.77 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00048637 | 0.00048637 | 0.00048637 | 0.0 | 0.08 Other | | 0.04302 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 120 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 : 791179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791179 -524.23939 -524.23939 -291.77574 225.74525 -52.479866 -1048.5926 -524.23939 0 791200 -524.24332 -524.24332 253.20503 -56.742804 492.56379 323.79411 -524.24332 0 791300 -524.24411 -524.24411 -4.5583231 -12.153857 -1.5241716 0.0030596953 -524.24411 0 791400 -524.24413 -524.24413 2.7751002 0.11746632 7.4511392 0.75669516 -524.24413 0 791500 -524.24413 -524.24413 -0.79074525 -1.6993758 -0.608123 -0.064736919 -524.24413 0 791600 -524.24413 -524.24413 -0.0020052153 -0.024258646 0.0054088076 0.012834192 -524.24413 0 791638 -524.24413 -524.24413 -0.038110846 0.040551466 -0.085218497 -0.069665506 -524.24413 0 Loop time of 0.424868 on 1 procs for 459 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.239390995 -524.244130274 -524.244130274 Force two-norm initial, final = 0.900412 9.78583e-05 Force max component initial, final = 0.83432 6.77844e-05 Final line search alpha, max atom move = 1 6.77844e-05 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34119 | 0.34119 | 0.34119 | 0.0 | 80.30 Neigh | 0.039762 | 0.039762 | 0.039762 | 0.0 | 9.36 Comm | 0.012768 | 0.012768 | 0.012768 | 0.0 | 3.01 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.0003345 | 0.0003345 | 0.0003345 | 0.0 | 0.08 Other | | 0.03075 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 101 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 791638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791638 -524.35554 -524.35554 -420.12969 51.768977 -90.453717 -1221.7043 -524.35554 0 791700 -524.36131 -524.36131 21.210098 -39.607167 8.6546761 94.582785 -524.36131 0 791800 -524.36156 -524.36156 -0.68967986 0.3003815 -1.1386035 -1.2308176 -524.36156 0 791900 -524.36156 -524.36156 -1.4720873 -3.0689281 -1.2478659 -0.099467978 -524.36156 0 792000 -524.36156 -524.36156 1.1061748 1.6028093 0.27045516 1.4452598 -524.36156 0 792100 -524.36156 -524.36156 -0.00050038436 0.035794022 0.027863943 -0.065159118 -524.36156 0 792200 -524.36156 -524.36156 0.086395713 -0.15843355 0.23037679 0.18724389 -524.36156 0 792300 -524.36156 -524.36156 0.036199773 0.05399537 0.019919856 0.034684094 -524.36156 0 792364 -524.36156 -524.36156 0.003422541 0.0033821169 0.0035354441 0.0033500619 -524.36156 0 Loop time of 0.632703 on 1 procs for 726 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 = -524.355541741 -524.361558659 -524.361558659 Force two-norm initial, final = 1.02542 6.29521e-06 Force max component initial, final = 0.971727 2.81091e-06 Final line search alpha, max atom move = 1 2.81091e-06 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53672 | 0.53672 | 0.53672 | 0.0 | 84.83 Neigh | 0.029702 | 0.029702 | 0.029702 | 0.0 | 4.69 Comm | 0.017618 | 0.017618 | 0.017618 | 0.0 | 2.78 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.08 Other | | 0.04804 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 792364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792364 -524.47665 -524.47665 -570.46266 -97.717917 -81.786667 -1531.8834 -524.47665 0 792400 -524.48412 -524.48412 -93.00783 -57.080722 -23.658374 -198.28439 -524.48412 0 792500 -524.48501 -524.48501 -37.168535 -46.43055 -60.509094 -4.5659611 -524.48501 0 792600 -524.48507 -524.48507 3.8397235 -0.59161631 7.8050285 4.3057583 -524.48507 0 792700 -524.48508 -524.48508 1.9002762 0.67893976 5.1127762 -0.090887277 -524.48508 0 792800 -524.48508 -524.48508 -0.036716993 -0.25777714 0.015987064 0.1316391 -524.48508 0 792900 -524.48508 -524.48508 0.041139661 -0.0046945501 0.11494831 0.013165221 -524.48508 0 792959 -524.48508 -524.48508 -0.0032801483 0.012422469 0.0071644462 -0.02942736 -524.48508 0 Loop time of 0.552641 on 1 procs for 595 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.476650384 -524.485076477 -524.485076477 Force two-norm initial, final = 1.2701 2.91255e-05 Force max component initial, final = 1.21791 2.33981e-05 Final line search alpha, max atom move = 1 2.33981e-05 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44136 | 0.44136 | 0.44136 | 0.0 | 79.86 Neigh | 0.054147 | 0.054147 | 0.054147 | 0.0 | 9.80 Comm | 0.016782 | 0.016782 | 0.016782 | 0.0 | 3.04 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.01 Modify | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.07 Other | | 0.03986 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 141 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 : 792959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792959 -524.60264 -524.60264 -592.19562 -97.202239 -31.663998 -1647.7206 -524.60264 0 793000 -524.61031 -524.61031 -130.30438 -83.535952 -62.774364 -244.60281 -524.61031 0 793100 -524.611 -524.611 24.570913 9.8641464 37.49107 26.357523 -524.611 0 793200 -524.61102 -524.61102 0.67960744 1.9113699 -2.0670765 2.194529 -524.61102 0 793300 -524.61102 -524.61102 0.083060383 -0.35240232 0.09578226 0.50580121 -524.61102 0 793368 -524.61102 -524.61102 0.00027834702 -0.0006124122 0.0010227339 0.0004247194 -524.61102 0 Loop time of 0.380176 on 1 procs for 409 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.602636165 -524.611022903 -524.611022903 Force two-norm initial, final = 1.35547 2.66554e-06 Force max component initial, final = 1.30926 8.12187e-07 Final line search alpha, max atom move = 1 8.12187e-07 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3031 | 0.3031 | 0.3031 | 0.0 | 79.73 Neigh | 0.037811 | 0.037811 | 0.037811 | 0.0 | 9.95 Comm | 0.011649 | 0.011649 | 0.011649 | 0.0 | 3.06 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.01 Modify | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.07 Other | | 0.02729 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 99 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 : 793368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793368 -524.72086 -524.72086 -478.3527 -50.499316 34.114542 -1418.6733 -524.72086 0 793400 -524.72602 -524.72602 -72.78187 -23.832909 -60.186008 -134.32669 -524.72602 0 793500 -524.72666 -524.72666 18.931009 39.014508 15.278628 2.4998909 -524.72666 0 793600 -524.72668 -524.72668 -6.0083068 -12.092922 5.7836495 -11.715648 -524.72668 0 793700 -524.72669 -524.72669 -0.3311024 -1.5710485 0.76735009 -0.18960877 -524.72669 0 793800 -524.72669 -524.72669 2.8018411 3.1507699 2.3843823 2.8703711 -524.72669 0 793900 -524.72669 -524.72669 0.057818893 0.051284283 0.045541762 0.076630634 -524.72669 0 794000 -524.72669 -524.72669 -0.1344933 -0.10532376 -0.1550957 -0.14306045 -524.72669 0 794005 -524.72669 -524.72669 0.022945099 0.021960741 0.025171301 0.021703254 -524.72669 0 Loop time of 0.618115 on 1 procs for 637 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 = -524.720862103 -524.726692698 -524.726692698 Force two-norm initial, final = 1.16645 3.88422e-05 Force max component initial, final = 1.12665 1.99814e-05 Final line search alpha, max atom move = 1 1.99814e-05 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48584 | 0.48584 | 0.48584 | 0.0 | 78.60 Neigh | 0.069324 | 0.069324 | 0.069324 | 0.0 | 11.22 Comm | 0.019007 | 0.019007 | 0.019007 | 0.0 | 3.07 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.07 Other | | 0.04342 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 178 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 : 794005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794005 -524.81502 -524.81502 -357.99965 -76.291326 77.273861 -1074.9815 -524.81502 0 794100 -524.81815 -524.81815 -14.878026 -46.346365 15.309394 -13.597107 -524.81815 0 794200 -524.81827 -524.81827 -2.9160107 -0.98406242 -6.3741698 -1.3897998 -524.81827 0 794300 -524.81827 -524.81827 -2.2480059 -0.28428767 -2.7896944 -3.6700358 -524.81827 0 794400 -524.81827 -524.81827 1.6267144 3.0507448 0.31465151 1.5147469 -524.81827 0 794500 -524.81827 -524.81827 0.094345142 0.22056349 0.17321714 -0.11074521 -524.81827 0 794560 -524.81827 -524.81827 0.021415149 0.046139679 0.011709058 0.0063967107 -524.81827 0 Loop time of 0.507007 on 1 procs for 555 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.815015433 -524.818268246 -524.818268246 Force two-norm initial, final = 0.888703 4.27341e-05 Force max component initial, final = 0.85337 3.66153e-05 Final line search alpha, max atom move = 1 3.66153e-05 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41268 | 0.41268 | 0.41268 | 0.0 | 81.39 Neigh | 0.041121 | 0.041121 | 0.041121 | 0.0 | 8.11 Comm | 0.015189 | 0.015189 | 0.015189 | 0.0 | 3.00 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.08 Other | | 0.03755 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 106 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 : 794560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794560 -524.87512 -524.87512 -300.72043 -235.56055 62.934845 -729.53559 -524.87512 0 794600 -524.87651 -524.87651 25.901635 18.410499 18.0433 41.251108 -524.87651 0 794700 -524.87659 -524.87659 -2.2807683 2.2960937 -4.1992106 -4.9391878 -524.87659 0 794800 -524.8766 -524.8766 -1.3404917 -4.1600128 -1.2094118 1.3479496 -524.8766 0 794900 -524.8766 -524.8766 -0.19851818 -0.07189644 -0.066072147 -0.45758596 -524.8766 0 795000 -524.8766 -524.8766 0.00057868937 0.00035845848 0.0076596465 -0.0062820369 -524.8766 0 795094 -524.8766 -524.8766 2.1627017e-05 6.4629359e-05 1.4500011e-06 -1.1983085e-06 -524.8766 0 Loop time of 0.47812 on 1 procs for 534 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.875117595 -524.876597673 -524.876597673 Force two-norm initial, final = 0.631401 5.25948e-08 Force max component initial, final = 0.578983 5.12824e-08 Final line search alpha, max atom move = 1 5.12824e-08 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39442 | 0.39442 | 0.39442 | 0.0 | 82.49 Neigh | 0.033844 | 0.033844 | 0.033844 | 0.0 | 7.08 Comm | 0.013949 | 0.013949 | 0.013949 | 0.0 | 2.92 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.01 Modify | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.08 Other | | 0.03548 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 88 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 : 795094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795094 -524.89875 -524.89875 -264.95039 -433.54853 32.326061 -393.62869 -524.89875 0 795100 -524.89902 -524.89902 51.330676 82.187949 42.827507 28.976573 -524.89902 0 795200 -524.89918 -524.89918 0.36880165 0.32668622 2.3038916 -1.5241729 -524.89918 0 795300 -524.89918 -524.89918 0.89569074 -0.014156874 1.7634275 0.93780162 -524.89918 0 795400 -524.89918 -524.89918 0.21969735 0.72141463 -0.12673134 0.064408752 -524.89918 0 795500 -524.89918 -524.89918 0.12417431 0.064465911 0.16085764 0.14719936 -524.89918 0 795546 -524.89918 -524.89918 0.013999401 0.01830741 -0.0076464269 0.031337221 -524.89918 0 Loop time of 0.390796 on 1 procs for 452 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.898748566 -524.899180682 -524.899180682 Force two-norm initial, final = 0.473261 3.1052e-05 Force max component initial, final = 0.344007 2.48637e-05 Final line search alpha, max atom move = 1 2.48637e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33507 | 0.33507 | 0.33507 | 0.0 | 85.74 Neigh | 0.014601 | 0.014601 | 0.014601 | 0.0 | 3.74 Comm | 0.010727 | 0.010727 | 0.010727 | 0.0 | 2.75 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.01 Modify | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.07 Other | | 0.03005 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 795546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795546 -524.88693 -524.88693 -158.45024 -519.2262 79.869288 -35.993797 -524.88693 0 795600 -524.88697 -524.88697 0.30646834 0.8144698 -1.1153487 1.220284 -524.88697 0 795700 -524.88697 -524.88697 -0.10333623 -0.15977249 -0.43687893 0.28664273 -524.88697 0 795800 -524.88697 -524.88697 0.32298431 0.15852477 0.33729684 0.47313133 -524.88697 0 795900 -524.88697 -524.88697 -0.0045874996 -0.0078202428 -0.0028021934 -0.0031400627 -524.88697 0 795903 -524.88697 -524.88697 -0.00010243919 -0.0082033501 -0.010385028 0.01828106 -524.88697 0 Loop time of 0.298856 on 1 procs for 357 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 = -524.886926484 -524.886970704 -524.886970704 Force two-norm initial, final = 0.417756 2.41882e-05 Force max component initial, final = 0.411922 1.45016e-05 Final line search alpha, max atom move = 1 1.45016e-05 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26622 | 0.26622 | 0.26622 | 0.0 | 89.08 Neigh | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.26 Comm | 0.0077469 | 0.0077469 | 0.0077469 | 0.0 | 2.59 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.02 Modify | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.09 Other | | 0.0238 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 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 : 795903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795903 -524.84368 -524.84368 -21.377918 -520.27059 155.5392 300.59764 -524.84368 0 796000 -524.84404 -524.84404 0.54848099 2.6067934 -0.61050604 -0.35084436 -524.84404 0 796100 -524.84404 -524.84404 1.2099791 1.4840236 0.32313378 1.8227798 -524.84404 0 796200 -524.84404 -524.84404 0.047599425 0.06161948 0.059928377 0.021250419 -524.84404 0 796300 -524.84404 -524.84404 0.0023660111 -0.0023321109 -0.0042877307 0.013717875 -524.84404 0 796400 -524.84404 -524.84404 1.862509e-06 9.2460352e-06 5.0887559e-06 -8.747264e-06 -524.84404 0 796424 -524.84404 -524.84404 1.2563595e-06 -2.0341083e-05 -6.8756845e-06 3.0985846e-05 -524.84404 0 Loop time of 0.446331 on 1 procs for 521 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 = -524.843679315 -524.844037339 -524.844037339 Force two-norm initial, final = 0.498955 3.66065e-08 Force max component initial, final = 0.412715 2.45772e-08 Final line search alpha, max atom move = 1 2.45772e-08 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38494 | 0.38494 | 0.38494 | 0.0 | 86.25 Neigh | 0.013983 | 0.013983 | 0.013983 | 0.0 | 3.13 Comm | 0.012233 | 0.012233 | 0.012233 | 0.0 | 2.74 Output | 5.9605e-05 | 5.9605e-05 | 5.9605e-05 | 0.0 | 0.01 Modify | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.09 Other | | 0.03473 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 796424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796424 -524.77691 -524.77691 118.8405 -446.58404 220.98238 582.12316 -524.77691 0 796500 -524.77801 -524.77801 4.458141 -15.051536 14.971376 13.454583 -524.77801 0 796600 -524.77801 -524.77801 -0.50064032 0.19238912 -1.6061766 -0.088133482 -524.77801 0 796700 -524.77801 -524.77801 0.3476096 -0.14193382 -0.017948903 1.2027115 -524.77801 0 796800 -524.77801 -524.77801 0.00071115197 0.0125273 0.0077755172 -0.018169361 -524.77801 0 796834 -524.77801 -524.77801 -0.0099726796 -0.0064738366 -0.012393823 -0.011050379 -524.77801 0 Loop time of 0.357409 on 1 procs for 410 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 = -524.77690601 -524.778010287 -524.778010287 Force two-norm initial, final = 0.625669 1.42515e-05 Force max component initial, final = 0.461784 9.83163e-06 Final line search alpha, max atom move = 1 9.83163e-06 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30221 | 0.30221 | 0.30221 | 0.0 | 84.55 Neigh | 0.017762 | 0.017762 | 0.017762 | 0.0 | 4.97 Comm | 0.010032 | 0.010032 | 0.010032 | 0.0 | 2.81 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.01 Modify | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.09 Other | | 0.02704 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 796834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796834 -524.69733 -524.69733 257.45711 -286.59107 265.25998 793.70241 -524.69733 0 796900 -524.69926 -524.69926 13.800727 3.6739219 14.844582 22.883677 -524.69926 0 797000 -524.69929 -524.69929 -3.2108538 -4.835942 -2.70843 -2.0881895 -524.69929 0 797100 -524.69929 -524.69929 0.8195731 2.3169166 -0.13893027 0.28073297 -524.69929 0 797200 -524.69929 -524.69929 -0.26919078 0.3377471 -0.89861405 -0.24670538 -524.69929 0 797300 -524.69929 -524.69929 0.0082494536 0.012414907 0.0031107922 0.0092226614 -524.69929 0 797366 -524.69929 -524.69929 4.157568e-06 -3.5252885e-05 -4.9250244e-05 9.6975833e-05 -524.69929 0 Loop time of 0.469824 on 1 procs for 532 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 = -524.69733134 -524.699287765 -524.699287765 Force two-norm initial, final = 0.728883 2.63194e-07 Force max component initial, final = 0.629687 7.69307e-08 Final line search alpha, max atom move = 1 7.69307e-08 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3921 | 0.3921 | 0.3921 | 0.0 | 83.46 Neigh | 0.028255 | 0.028255 | 0.028255 | 0.0 | 6.01 Comm | 0.0136 | 0.0136 | 0.0136 | 0.0 | 2.89 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.08 Other | | 0.03542 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 72 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 797366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797366 -524.61689 -524.61689 385.68458 -61.298959 285.11045 933.24226 -524.61689 0 797400 -524.61938 -524.61938 -25.004153 50.941179 -18.521279 -107.43236 -524.61938 0 797500 -524.61955 -524.61955 -0.39339183 0.5668253 -0.045255769 -1.701745 -524.61955 0 797600 -524.61955 -524.61955 -0.40448219 -1.1859033 0.39691927 -0.4244625 -524.61955 0 797700 -524.61955 -524.61955 -0.38231596 0.015744589 -0.4830926 -0.67959988 -524.61955 0 797800 -524.61955 -524.61955 -0.069442759 -0.02621647 -0.0031164225 -0.17899538 -524.61955 0 797900 -524.61955 -524.61955 -0.012632207 -0.00098479561 -0.016587891 -0.020323933 -524.61955 0 797945 -524.61955 -524.61955 0.0036894816 0.0006053523 -0.0041412153 0.014604308 -524.61955 0 Loop time of 0.502245 on 1 procs for 579 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 = -524.616892196 -524.619552424 -524.619552424 Force two-norm initial, final = 0.807677 1.21106e-05 Force max component initial, final = 0.740539 1.15885e-05 Final line search alpha, max atom move = 1 1.15885e-05 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42599 | 0.42599 | 0.42599 | 0.0 | 84.82 Neigh | 0.022623 | 0.022623 | 0.022623 | 0.0 | 4.50 Comm | 0.01421 | 0.01421 | 0.01421 | 0.0 | 2.83 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.01 Modify | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.08 Other | | 0.03898 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 797945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797945 -524.54587 -524.54587 435.18969 72.468187 259.66791 973.43296 -524.54587 0 798000 -524.54862 -524.54862 -6.8289355 -6.197074 -13.872898 -0.41683408 -524.54862 0 798100 -524.5487 -524.5487 -1.3256864 -1.340394 -1.4013042 -1.235361 -524.5487 0 798200 -524.5487 -524.5487 -0.71140105 -3.5075143 -2.682412 4.0557232 -524.5487 0 798300 -524.5487 -524.5487 0.1860346 0.21723794 0.27095946 0.069906406 -524.5487 0 798400 -524.5487 -524.5487 -0.012792458 -0.012686323 -0.009716959 -0.01597409 -524.5487 0 798417 -524.5487 -524.5487 -0.0023478644 0.0018782745 -0.0086284217 -0.000293446 -524.5487 0 Loop time of 0.42197 on 1 procs for 472 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 = -524.545874605 -524.548704734 -524.548704734 Force two-norm initial, final = 0.831973 1.12287e-05 Force max component initial, final = 0.772661 6.85109e-06 Final line search alpha, max atom move = 1 6.85109e-06 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3511 | 0.3511 | 0.3511 | 0.0 | 83.20 Neigh | 0.025864 | 0.025864 | 0.025864 | 0.0 | 6.13 Comm | 0.012287 | 0.012287 | 0.012287 | 0.0 | 2.91 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.09 Other | | 0.03229 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 798417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798417 -524.48865 -524.48865 393.68586 63.337915 194.81053 922.90914 -524.48865 0 798500 -524.49104 -524.49104 -7.0444407 -7.0638701 -26.009445 11.939994 -524.49104 0 798600 -524.49108 -524.49108 -0.26281758 3.9909757 -4.5185813 -0.26084723 -524.49108 0 798700 -524.49108 -524.49108 -2.1698519 -1.3410107 -0.22668098 -4.941864 -524.49108 0 798800 -524.49108 -524.49108 0.10586978 0.094746853 0.32752808 -0.1046656 -524.49108 0 798900 -524.49108 -524.49108 0.00046402596 0.0008775252 0.0012129015 -0.00069834883 -524.49108 0 798955 -524.49108 -524.49108 -0.00025751428 -8.7270354e-05 -0.00036396827 -0.00032130422 -524.49108 0 Loop time of 0.483168 on 1 procs for 538 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.48864768 -524.491080422 -524.491080422 Force two-norm initial, final = 0.775148 4.0009e-07 Force max component initial, final = 0.732813 2.891e-07 Final line search alpha, max atom move = 1 2.891e-07 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39635 | 0.39635 | 0.39635 | 0.0 | 82.03 Neigh | 0.036397 | 0.036397 | 0.036397 | 0.0 | 7.53 Comm | 0.014261 | 0.014261 | 0.014261 | 0.0 | 2.95 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.08 Other | | 0.0357 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 94 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 798955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798955 -524.44805 -524.44805 411.82855 199.26966 161.20541 875.01059 -524.44805 0 799000 -524.44999 -524.44999 8.8456049 17.236376 15.27531 -5.9748719 -524.44999 0 799100 -524.45011 -524.45011 -0.77744593 6.6881997 -4.190303 -4.8302345 -524.45011 0 799200 -524.45012 -524.45012 0.24151249 0.19072799 0.44207731 0.091732168 -524.45012 0 799300 -524.45012 -524.45012 0.037851562 -0.062796583 0.086274215 0.090077054 -524.45012 0 799323 -524.45012 -524.45012 -0.0022797461 -0.0036275748 0.0015556306 -0.004767294 -524.45012 0 Loop time of 0.334754 on 1 procs for 368 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 = -524.448052822 -524.450116569 -524.450116569 Force two-norm initial, final = 0.742786 2.11999e-05 Force max component initial, final = 0.695013 4.73362e-06 Final line search alpha, max atom move = 1 4.73362e-06 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27213 | 0.27213 | 0.27213 | 0.0 | 81.29 Neigh | 0.027762 | 0.027762 | 0.027762 | 0.0 | 8.29 Comm | 0.0099528 | 0.0099528 | 0.0099528 | 0.0 | 2.97 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.08 Other | | 0.0246 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 799323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799323 -524.42471 -524.42471 284.22366 43.305659 110.25532 699.11 -524.42471 0 799400 -524.42584 -524.42584 6.2238464 6.1846539 10.16547 2.3214157 -524.42584 0 799500 -524.42584 -524.42584 -0.15957174 -2.6214701 4.2280434 -2.0852886 -524.42584 0 799600 -524.42584 -524.42584 -1.0735114 0.94621241 -1.6297807 -2.536966 -524.42584 0 799700 -524.42584 -524.42584 0.24731178 0.27439099 0.18380882 0.28373552 -524.42584 0 799730 -524.42584 -524.42584 0.038373546 0.038327025 0.035766524 0.04102709 -524.42584 0 Loop time of 0.361129 on 1 procs for 407 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.42471489 -524.425842046 -524.425842046 Force two-norm initial, final = 0.573983 6.58716e-05 Force max component initial, final = 0.555494 3.25978e-05 Final line search alpha, max atom move = 1 3.25978e-05 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29945 | 0.29945 | 0.29945 | 0.0 | 82.92 Neigh | 0.02386 | 0.02386 | 0.02386 | 0.0 | 6.61 Comm | 0.010467 | 0.010467 | 0.010467 | 0.0 | 2.90 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.01 Modify | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.08 Other | | 0.02703 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 799730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799730 -524.41359 -524.41359 180.44877 -16.270279 61.841865 495.77474 -524.41359 0 799800 -524.41401 -524.41401 5.3496226 4.5725297 5.0410706 6.4352676 -524.41401 0 799900 -524.41403 -524.41403 1.4071347 0.70010342 2.5968654 0.92443539 -524.41403 0 800000 -524.41403 -524.41403 -0.093357573 0.10188144 -0.15363955 -0.22831461 -524.41403 0 800100 -524.41403 -524.41403 -0.0014243973 -0.0033421826 0.0023593407 -0.0032903501 -524.41403 0 800200 -524.41403 -524.41403 -0.0026852298 -0.0035565513 -0.0016764241 -0.002822714 -524.41403 0 800205 -524.41403 -524.41403 7.1158386e-05 9.5276213e-05 7.3233293e-05 4.4965652e-05 -524.41403 0 Loop time of 0.412289 on 1 procs for 475 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 = -524.413589533 -524.414028938 -524.414028938 Force two-norm initial, final = 0.401649 3.77535e-07 Force max component initial, final = 0.394023 9.53434e-08 Final line search alpha, max atom move = 1 9.53434e-08 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34632 | 0.34632 | 0.34632 | 0.0 | 84.00 Neigh | 0.022282 | 0.022282 | 0.022282 | 0.0 | 5.40 Comm | 0.011823 | 0.011823 | 0.011823 | 0.0 | 2.87 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.01 Modify | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.08 Other | | 0.03146 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 800205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800205 -524.41344 -524.41344 117.57352 65.522892 7.9948385 279.20282 -524.41344 0 800300 -524.41355 -524.41355 -0.42621764 -0.62411067 -0.09125665 -0.5632856 -524.41355 0 800400 -524.41355 -524.41355 -0.31811568 -1.4265355 -0.21319595 0.6853844 -524.41355 0 800500 -524.41355 -524.41355 -0.22914487 -0.26924607 0.089108785 -0.50729733 -524.41355 0 800600 -524.41355 -524.41355 -0.00015361564 0.0012675524 0.00097357538 -0.0027019747 -524.41355 0 800700 -524.41355 -524.41355 -9.1726404e-06 -0.00023869003 9.3450071e-05 0.00011772204 -524.41355 0 800800 -524.41355 -524.41355 2.0405537e-07 4.4066372e-07 5.6254164e-07 -3.9103924e-07 -524.41355 0 800867 -524.41355 -524.41355 1.0602264e-08 1.5556805e-08 -1.6022779e-08 3.2272767e-08 -524.41355 0 Loop time of 0.556479 on 1 procs for 662 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.413436036 -524.413546131 -524.413546131 Force two-norm initial, final = 0.229266 3.97916e-11 Force max component initial, final = 0.221932 2.56525e-11 Final line search alpha, max atom move = 1 2.56525e-11 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48229 | 0.48229 | 0.48229 | 0.0 | 86.67 Neigh | 0.014576 | 0.014576 | 0.014576 | 0.0 | 2.62 Comm | 0.015244 | 0.015244 | 0.015244 | 0.0 | 2.74 Output | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.01 Modify | 0.0004878 | 0.0004878 | 0.0004878 | 0.0 | 0.09 Other | | 0.04381 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 800867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800867 -524.42353 -524.42353 41.305049 93.691001 -38.296845 68.520992 -524.42353 0 800900 -524.42359 -524.42359 -5.1255212 -4.0855127 -3.3457845 -7.9452664 -524.42359 0 801000 -524.42359 -524.42359 -0.11105637 -0.036903624 -0.1227668 -0.17349868 -524.42359 0 801052 -524.42359 -524.42359 -0.048134147 -0.06590349 0.024840677 -0.10333963 -524.42359 0 Loop time of 0.155321 on 1 procs for 185 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 = -524.423532171 -524.423586734 -524.423586734 Force two-norm initial, final = 0.106364 0.000106613 Force max component initial, final = 0.0744797 8.21497e-05 Final line search alpha, max atom move = 1 8.21497e-05 Iterations, force evaluations = 185 370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13485 | 0.13485 | 0.13485 | 0.0 | 86.82 Neigh | 0.0038161 | 0.0038161 | 0.0038161 | 0.0 | 2.46 Comm | 0.0042706 | 0.0042706 | 0.0042706 | 0.0 | 2.75 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.02 Modify | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.08 Other | | 0.01222 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 801052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801052 -524.44571 -524.44571 -108.57349 -106.03175 -81.940105 -137.74863 -524.44571 0 801100 -524.44607 -524.44607 2.929291 5.3957263 10.899144 -7.5069972 -524.44607 0 801200 -524.44608 -524.44608 0.66789326 1.0277044 -0.20825827 1.1842336 -524.44608 0 801300 -524.44608 -524.44608 0.36863326 0.63930343 0.03276423 0.43383211 -524.44608 0 801400 -524.44608 -524.44608 0.47175634 0.34280536 0.042556518 1.0299071 -524.44608 0 801484 -524.44608 -524.44608 -0.023334002 -0.029071102 -0.019682305 -0.0212486 -524.44608 0 Loop time of 0.369506 on 1 procs for 432 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 = -524.445709675 -524.446083 -524.446083 Force two-norm initial, final = 0.18075 3.48937e-05 Force max component initial, final = 0.109505 2.31088e-05 Final line search alpha, max atom move = 1 2.31088e-05 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31606 | 0.31606 | 0.31606 | 0.0 | 85.54 Neigh | 0.013179 | 0.013179 | 0.013179 | 0.0 | 3.57 Comm | 0.010391 | 0.010391 | 0.010391 | 0.0 | 2.81 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.01 Modify | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.09 Other | | 0.0295 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 801484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801484 -524.48262 -524.48262 -151.29532 -91.634537 -114.70636 -247.54506 -524.48262 0 801500 -524.48328 -524.48328 12.797301 4.7281664 22.321603 11.342133 -524.48328 0 801600 -524.48337 -524.48337 1.1779278 5.6022714 1.3198206 -3.3883085 -524.48337 0 801700 -524.48337 -524.48337 -0.52186519 -0.32302503 0.097308446 -1.339879 -524.48337 0 801800 -524.48337 -524.48337 0.040185804 -0.00200649 0.033938575 0.088625327 -524.48337 0 801853 -524.48337 -524.48337 0.0038108068 0.0026317592 0.0050247319 0.0037759294 -524.48337 0 Loop time of 0.325728 on 1 procs for 369 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 = -524.482622352 -524.483370095 -524.483370095 Force two-norm initial, final = 0.263476 5.7932e-06 Force max component initial, final = 0.196765 3.99338e-06 Final line search alpha, max atom move = 1 3.99338e-06 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26824 | 0.26824 | 0.26824 | 0.0 | 82.35 Neigh | 0.022593 | 0.022593 | 0.022593 | 0.0 | 6.94 Comm | 0.0096743 | 0.0096743 | 0.0096743 | 0.0 | 2.97 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.09 Other | | 0.02489 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 801853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801853 -524.53199 -524.53199 -170.55355 -29.338392 -160.46056 -321.86168 -524.53199 0 801900 -524.53301 -524.53301 15.659813 22.388056 -1.1704068 25.761789 -524.53301 0 802000 -524.53304 -524.53304 0.31191668 0.63251953 0.87711335 -0.57388284 -524.53304 0 802100 -524.53304 -524.53304 0.089983832 0.26653104 -0.014975293 0.018395751 -524.53304 0 802200 -524.53304 -524.53304 0.25755677 0.3858358 0.12218673 0.26464778 -524.53304 0 802258 -524.53304 -524.53304 0.00013286538 0.0051010977 0.0020907573 -0.0067932589 -524.53304 0 Loop time of 0.346322 on 1 procs for 405 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 = -524.531985564 -524.533039138 -524.533039138 Force two-norm initial, final = 0.324997 8.69005e-06 Force max component initial, final = 0.255795 5.39873e-06 Final line search alpha, max atom move = 1 5.39873e-06 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2943 | 0.2943 | 0.2943 | 0.0 | 84.98 Neigh | 0.01472 | 0.01472 | 0.01472 | 0.0 | 4.25 Comm | 0.0098245 | 0.0098245 | 0.0098245 | 0.0 | 2.84 Output | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.01 Modify | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.09 Other | | 0.02714 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 802258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802258 -524.59181 -524.59181 -212.04098 -38.939317 -205.92977 -391.25386 -524.59181 0 802300 -524.5931 -524.5931 0.77063041 26.640646 26.435686 -50.764441 -524.5931 0 802400 -524.59316 -524.59316 -0.026247301 7.0724016 0.52481278 -7.6759562 -524.59316 0 802500 -524.59316 -524.59316 1.5212272 0.36615961 0.76151799 3.4360039 -524.59316 0 802600 -524.59316 -524.59316 0.32915782 0.72299213 0.31398978 -0.049508447 -524.59316 0 802627 -524.59316 -524.59316 -0.051587549 -0.066900998 -0.061362411 -0.026499239 -524.59316 0 Loop time of 0.331334 on 1 procs for 369 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.591807332 -524.593157358 -524.593157358 Force two-norm initial, final = 0.391538 8.92806e-05 Force max component initial, final = 0.310889 5.31472e-05 Final line search alpha, max atom move = 1 5.31472e-05 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26866 | 0.26866 | 0.26866 | 0.0 | 81.09 Neigh | 0.027671 | 0.027671 | 0.027671 | 0.0 | 8.35 Comm | 0.010076 | 0.010076 | 0.010076 | 0.0 | 3.04 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.02 Modify | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.08 Other | | 0.0246 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 802627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802627 -524.65686 -524.65686 -132.89798 149.83738 -185.12126 -363.41005 -524.65686 0 802700 -524.65798 -524.65798 -32.217398 -35.037626 -0.56738954 -61.047179 -524.65798 0 802800 -524.65802 -524.65802 -0.063703087 -0.015873981 -0.23103078 0.055795496 -524.65802 0 802900 -524.65802 -524.65802 -0.17949571 -0.076942791 -0.50573022 0.044185884 -524.65802 0 803000 -524.65802 -524.65802 0.0047380823 0.036704425 0.028666708 -0.051156886 -524.65802 0 803085 -524.65802 -524.65802 -0.0010532513 -0.0022131644 -0.0080454634 0.0070988739 -524.65802 0 Loop time of 0.393754 on 1 procs for 458 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 = -524.656856165 -524.658017893 -524.658017893 Force two-norm initial, final = 0.379338 9.15896e-06 Force max component initial, final = 0.288702 6.39093e-06 Final line search alpha, max atom move = 1 6.39093e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33244 | 0.33244 | 0.33244 | 0.0 | 84.43 Neigh | 0.019323 | 0.019323 | 0.019323 | 0.0 | 4.91 Comm | 0.011229 | 0.011229 | 0.011229 | 0.0 | 2.85 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.09 Other | | 0.03034 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 803085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803085 -524.71721 -524.71721 -46.857018 327.87901 -144.01004 -324.44002 -524.71721 0 803100 -524.71784 -524.71784 29.626963 11.536212 19.811537 57.53314 -524.71784 0 803200 -524.71799 -524.71799 -6.3857576 -8.5534683 -1.7222464 -8.881558 -524.71799 0 803300 -524.71799 -524.71799 0.52525134 -0.055398329 0.51938673 1.1117656 -524.71799 0 803400 -524.71799 -524.71799 -0.32723747 -0.17435895 -0.57557669 -0.23177677 -524.71799 0 803484 -524.71799 -524.71799 0.048190639 0.065819142 0.038096204 0.040656572 -524.71799 0 Loop time of 0.346325 on 1 procs for 399 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 = -524.71720886 -524.717993515 -524.717993515 Force two-norm initial, final = 0.404065 6.85796e-05 Force max component initial, final = 0.260431 5.22664e-05 Final line search alpha, max atom move = 1 5.22664e-05 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28936 | 0.28936 | 0.28936 | 0.0 | 83.55 Neigh | 0.020055 | 0.020055 | 0.020055 | 0.0 | 5.79 Comm | 0.010083 | 0.010083 | 0.010083 | 0.0 | 2.91 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.01 Modify | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.08 Other | | 0.02649 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 803484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803484 -524.76344 -524.76344 -35.644584 384.86511 -96.692283 -395.10658 -524.76344 0 803500 -524.76392 -524.76392 -48.268376 -88.752996 -82.598733 26.546602 -524.76392 0 803600 -524.76404 -524.76404 21.691343 12.336415 28.297439 24.440177 -524.76404 0 803700 -524.76404 -524.76404 0.01163646 -0.13374291 0.10855777 0.060094518 -524.76404 0 803800 -524.76404 -524.76404 -0.0053469306 -0.0151593 0.0087521358 -0.009633628 -524.76404 0 803841 -524.76404 -524.76404 9.7590412e-05 -0.00092324299 -0.00096811904 0.0021841333 -524.76404 0 Loop time of 0.312335 on 1 procs for 357 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.763435359 -524.764040248 -524.764040248 Force two-norm initial, final = 0.453874 4.24824e-06 Force max component initial, final = 0.3138 1.73487e-06 Final line search alpha, max atom move = 1 1.73487e-06 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.258 | 0.258 | 0.258 | 0.0 | 82.60 Neigh | 0.02096 | 0.02096 | 0.02096 | 0.0 | 6.71 Comm | 0.0092735 | 0.0092735 | 0.0092735 | 0.0 | 2.97 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.02 Modify | 0.00026941 | 0.00026941 | 0.00026941 | 0.0 | 0.09 Other | | 0.02378 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 803841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803841 -524.78937 -524.78937 -29.839799 372.7262 -47.9093 -414.33629 -524.78937 0 803900 -524.78974 -524.78974 12.763864 45.370488 4.1912888 -11.270186 -524.78974 0 804000 -524.78976 -524.78976 0.078898253 0.48284667 0.94370464 -1.1898565 -524.78976 0 804100 -524.78976 -524.78976 0.036707659 -0.10153305 0.048379236 0.16327679 -524.78976 0 804200 -524.78976 -524.78976 -0.00050984489 -0.00042974451 -0.00054662817 -0.00055316198 -524.78976 0 804300 -524.78976 -524.78976 -0.00013467815 -0.00012491206 -0.00016032413 -0.00011879825 -524.78976 0 804367 -524.78976 -524.78976 -1.0687238e-08 -1.8173119e-07 4.2512806e-07 -2.7545858e-07 -524.78976 0 Loop time of 0.447045 on 1 procs for 526 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.789366545 -524.789756765 -524.789756765 Force two-norm initial, final = 0.446849 4.63046e-10 Force max component initial, final = 0.329044 3.37605e-10 Final line search alpha, max atom move = 1 3.37605e-10 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37798 | 0.37798 | 0.37798 | 0.0 | 84.55 Neigh | 0.021042 | 0.021042 | 0.021042 | 0.0 | 4.71 Comm | 0.012848 | 0.012848 | 0.012848 | 0.0 | 2.87 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.01 Modify | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.08 Other | | 0.03476 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 804367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804367 -524.78984 -524.78984 34.08327 327.00915 -17.251416 -207.50792 -524.78984 0 804400 -524.78993 -524.78993 -24.569198 -6.3168246 -20.453825 -46.936944 -524.78993 0 804500 -524.78994 -524.78994 0.44443862 0.77900673 0.3384023 0.21590682 -524.78994 0 804600 -524.78994 -524.78994 -0.0067999959 -0.0073921821 -0.017387379 0.0043795732 -524.78994 0 804700 -524.78994 -524.78994 -0.0026595246 -0.017627953 0.0021001856 0.0075491933 -524.78994 0 804800 -524.78994 -524.78994 -1.9879784e-06 8.2914033e-05 2.2633495e-05 -0.00011151146 -524.78994 0 804819 -524.78994 -524.78994 8.6735287e-08 1.4382242e-05 -1.47604e-05 6.3836331e-07 -524.78994 0 Loop time of 0.375123 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 = -524.789844018 -524.789940603 -524.789940603 Force two-norm initial, final = 0.310095 2.36127e-08 Force max component initial, final = 0.259673 1.17214e-08 Final line search alpha, max atom move = 1 1.17214e-08 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32463 | 0.32463 | 0.32463 | 0.0 | 86.54 Neigh | 0.0097787 | 0.0097787 | 0.0097787 | 0.0 | 2.61 Comm | 0.010476 | 0.010476 | 0.010476 | 0.0 | 2.79 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.09 Other | | 0.02985 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 804819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804819 -524.76011 -524.76011 79.635025 183.93253 -44.492781 99.465326 -524.76011 0 804900 -524.76046 -524.76046 2.9706819 1.4426207 8.1491299 -0.67970502 -524.76046 0 805000 -524.76046 -524.76046 0.033895999 1.4819556 -0.61588625 -0.76438132 -524.76046 0 805100 -524.76046 -524.76046 0.46617675 -0.31655207 0.81548978 0.89959253 -524.76046 0 805200 -524.76046 -524.76046 0.018664164 -0.039654647 0.174325 -0.07867786 -524.76046 0 805287 -524.76046 -524.76046 -2.2450462e-05 0.00014734136 -0.00016496856 -4.9724186e-05 -524.76046 0 Loop time of 0.390282 on 1 procs for 468 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 = -524.760114333 -524.760460644 -524.760460644 Force two-norm initial, final = 0.197231 5.38933e-07 Force max component initial, final = 0.146058 1.31013e-07 Final line search alpha, max atom move = 1 1.31013e-07 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33748 | 0.33748 | 0.33748 | 0.0 | 86.47 Neigh | 0.0099275 | 0.0099275 | 0.0099275 | 0.0 | 2.54 Comm | 0.010911 | 0.010911 | 0.010911 | 0.0 | 2.80 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.02 Modify | 0.00033545 | 0.00033545 | 0.00033545 | 0.0 | 0.09 Other | | 0.03156 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 805287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805287 -524.69848 -524.69848 118.05933 15.392421 -74.279802 413.06536 -524.69848 0 805300 -524.69954 -524.69954 -82.3977 -89.533322 -280.88169 123.22191 -524.69954 0 805400 -524.69976 -524.69976 -4.5193721 -6.5208811 -1.0021636 -6.0350716 -524.69976 0 805500 -524.69976 -524.69976 2.4734621 -0.17515062 6.0167279 1.5788091 -524.69976 0 805600 -524.69976 -524.69976 -0.12772808 -1.517257 0.20715838 0.92691434 -524.69976 0 805700 -524.69976 -524.69976 0.013459597 -0.31222444 0.15171456 0.20088868 -524.69976 0 805739 -524.69976 -524.69976 0.0021946384 -0.020547468 0.041870239 -0.014738856 -524.69976 0 Loop time of 0.387177 on 1 procs for 452 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 = -524.69848352 -524.699760603 -524.699760603 Force two-norm initial, final = 0.374196 3.95047e-05 Force max component initial, final = 0.328036 3.32566e-05 Final line search alpha, max atom move = 1 3.32566e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32616 | 0.32616 | 0.32616 | 0.0 | 84.24 Neigh | 0.019053 | 0.019053 | 0.019053 | 0.0 | 4.92 Comm | 0.011249 | 0.011249 | 0.011249 | 0.0 | 2.91 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.09 Other | | 0.03029 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 805739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805739 -524.6093 -524.6093 199.5016 -55.818986 -41.594138 695.91792 -524.6093 0 805800 -524.61201 -524.61201 -10.404521 4.0962362 -13.784135 -21.525664 -524.61201 0 805900 -524.61207 -524.61207 -0.51108044 -1.6441747 0.1118859 -0.00095249907 -524.61207 0 806000 -524.61207 -524.61207 0.077580807 0.13852948 -0.011586287 0.10579923 -524.61207 0 806100 -524.61207 -524.61207 -0.0074886062 -0.054120968 -0.1973269 0.22898205 -524.61207 0 806172 -524.61207 -524.61207 0.0019463587 0.0023542189 0.0024147028 0.0010701543 -524.61207 0 Loop time of 0.376724 on 1 procs for 433 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.60930011 -524.612066332 -524.612066332 Force two-norm initial, final = 0.60439 2.84576e-06 Force max component initial, final = 0.552745 1.91837e-06 Final line search alpha, max atom move = 1 1.91837e-06 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31296 | 0.31296 | 0.31296 | 0.0 | 83.07 Neigh | 0.023362 | 0.023362 | 0.023362 | 0.0 | 6.20 Comm | 0.011071 | 0.011071 | 0.011071 | 0.0 | 2.94 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.01 Modify | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.08 Other | | 0.02896 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 806172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806172 -524.50167 -524.50167 278.81696 -70.674012 2.0928553 905.03204 -524.50167 0 806200 -524.50552 -524.50552 -87.011751 1.2295138 -146.48132 -115.78345 -524.50552 0 806300 -524.50592 -524.50592 -3.2490668 -18.779052 -8.467899 17.499751 -524.50592 0 806400 -524.50594 -524.50594 10.194781 4.1005927 11.244499 15.23925 -524.50594 0 806500 -524.50594 -524.50594 -0.74015094 -3.877855 2.2779302 -0.62052802 -524.50594 0 806600 -524.50594 -524.50594 0.14237105 0.46470408 -0.050662035 0.01307111 -524.50594 0 806682 -524.50594 -524.50594 -0.016796502 -0.054351465 -0.013600356 0.017562316 -524.50594 0 Loop time of 0.469203 on 1 procs for 510 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.501673275 -524.505940375 -524.505940375 Force two-norm initial, final = 0.777741 6.2395e-05 Force max component initial, final = 0.71901 4.31986e-05 Final line search alpha, max atom move = 1 4.31986e-05 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36914 | 0.36914 | 0.36914 | 0.0 | 78.67 Neigh | 0.050701 | 0.050701 | 0.050701 | 0.0 | 10.81 Comm | 0.01488 | 0.01488 | 0.01488 | 0.0 | 3.17 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.01 Modify | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.08 Other | | 0.03404 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 134 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 : 806682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806682 -524.38606 -524.38606 361.4634 -23.018023 67.41525 1039.993 -524.38606 0 806700 -524.39067 -524.39067 -53.834942 -112.08192 22.033186 -71.456091 -524.39067 0 806800 -524.39123 -524.39123 -3.8178462 -7.2084545 -20.626495 16.381411 -524.39123 0 806900 -524.39123 -524.39123 0.90850759 0.94634303 -0.45813385 2.2373136 -524.39123 0 807000 -524.39123 -524.39123 -1.5533417 -2.7225659 -2.5364282 0.59896907 -524.39123 0 807100 -524.39123 -524.39123 0.99234179 -1.142815 1.7992964 2.3205439 -524.39123 0 807200 -524.39123 -524.39123 0.076324044 0.20674796 0.0011874939 0.021036679 -524.39123 0 807300 -524.39123 -524.39123 0.0044554377 0.012328525 -0.00089815257 0.0019359401 -524.39123 0 807400 -524.39123 -524.39123 0.00093243622 0.0037906178 0.0020793128 -0.0030726219 -524.39123 0 807411 -524.39123 -524.39123 -0.00019798624 0.0001790971 0.00012189073 -0.00089494655 -524.39123 0 Loop time of 0.614994 on 1 procs for 729 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.386059099 -524.391231583 -524.391231583 Force two-norm initial, final = 0.889917 1.00158e-06 Force max component initial, final = 0.826495 7.1118e-07 Final line search alpha, max atom move = 1 7.1118e-07 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52654 | 0.52654 | 0.52654 | 0.0 | 85.62 Neigh | 0.022166 | 0.022166 | 0.022166 | 0.0 | 3.60 Comm | 0.017309 | 0.017309 | 0.017309 | 0.0 | 2.81 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.09 Other | | 0.04834 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 Neighbor list builds = 59 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 : 807411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807411 -524.27115 -524.27115 344.52194 -54.481674 62.287724 1025.7598 -524.27115 0 807500 -524.2764 -524.2764 31.053503 52.939498 -11.043437 51.264446 -524.2764 0 807600 -524.27645 -524.27645 -0.8710487 -0.89133813 -1.3353774 -0.38643053 -524.27645 0 807700 -524.27645 -524.27645 -0.1929069 0.93185514 -1.0299876 -0.48058821 -524.27645 0 807800 -524.27645 -524.27645 -0.0073025983 0.16008783 -0.10434595 -0.077649674 -524.27645 0 807900 -524.27645 -524.27645 -0.001705428 0.0024814122 -0.0041931943 -0.0034045018 -524.27645 0 807980 -524.27645 -524.27645 -0.0013866811 -0.00098661351 -0.00042681826 -0.0027466117 -524.27645 0 Loop time of 0.49861 on 1 procs for 569 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 = -524.271145663 -524.276451947 -524.276451947 Force two-norm initial, final = 0.881729 2.79263e-06 Force max component initial, final = 0.815482 2.18349e-06 Final line search alpha, max atom move = 1 2.18349e-06 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41373 | 0.41373 | 0.41373 | 0.0 | 82.98 Neigh | 0.03218 | 0.03218 | 0.03218 | 0.0 | 6.45 Comm | 0.014528 | 0.014528 | 0.014528 | 0.0 | 2.91 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.08 Other | | 0.03769 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 807980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807980 -524.31642 -524.31642 -167.53976 -84.348273 68.964163 -487.23516 -524.31642 0 808000 -524.31712 -524.31712 43.805369 73.763852 0.45318556 57.199071 -524.31712 0 808100 -524.31724 -524.31724 -4.5138112 -3.7045642 -3.3851429 -6.4517263 -524.31724 0 808200 -524.31724 -524.31724 -0.011281416 -0.018707963 -0.047940934 0.032804649 -524.31724 0 808300 -524.31724 -524.31724 0.0037283271 0.011675847 0.0085375649 -0.0090284303 -524.31724 0 808348 -524.31724 -524.31724 -5.5377e-05 -0.00023845514 0.00018651765 -0.00011419351 -524.31724 0 Loop time of 0.326531 on 1 procs for 368 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 = -524.316418477 -524.317239931 -524.317239931 Force two-norm initial, final = 0.413408 4.48395e-07 Force max component initial, final = 0.387502 1.89617e-07 Final line search alpha, max atom move = 1 1.89617e-07 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26744 | 0.26744 | 0.26744 | 0.0 | 81.90 Neigh | 0.024543 | 0.024543 | 0.024543 | 0.0 | 7.52 Comm | 0.0097117 | 0.0097117 | 0.0097117 | 0.0 | 2.97 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.01 Modify | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.09 Other | | 0.02449 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 808348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808348 -524.20353 -524.20353 305.23154 -149.51866 69.256022 995.95725 -524.20353 0 808400 -524.20789 -524.20789 56.758978 89.878641 15.369837 65.028457 -524.20789 0 808500 -524.20803 -524.20803 2.07239 -1.5615302 5.5541946 2.2245058 -524.20803 0 808600 -524.20803 -524.20803 0.63120659 -1.1794952 0.25847131 2.8146436 -524.20803 0 808700 -524.20803 -524.20803 0.41052853 1.4833829 -0.58897023 0.33717291 -524.20803 0 808800 -524.20803 -524.20803 -0.23717835 -0.1608542 -0.26476753 -0.28591334 -524.20803 0 808900 -524.20803 -524.20803 -4.3233117e-05 -0.00010124671 -2.949664e-05 1.0440002e-06 -524.20803 0 809000 -524.20803 -524.20803 -4.0733195e-06 -3.6472172e-06 -6.6408618e-07 -7.9086552e-06 -524.20803 0 809007 -524.20803 -524.20803 6.6639996e-06 3.2631281e-06 1.0000003e-05 6.7288674e-06 -524.20803 0 Loop time of 0.570246 on 1 procs for 659 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 = -524.203531532 -524.208027073 -524.208027073 Force two-norm initial, final = 0.858044 1.00637e-08 Force max component initial, final = 0.791966 7.9541e-09 Final line search alpha, max atom move = 1 7.9541e-09 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4868 | 0.4868 | 0.4868 | 0.0 | 85.37 Neigh | 0.022849 | 0.022849 | 0.022849 | 0.0 | 4.01 Comm | 0.015866 | 0.015866 | 0.015866 | 0.0 | 2.78 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.09 Other | | 0.04413 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 57 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 809007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809007 -524.09981 -524.09981 229.5164 -231.68258 26.308852 893.92293 -524.09981 0 809100 -524.10349 -524.10349 0.61667262 1.9028662 1.1605749 -1.2134232 -524.10349 0 809200 -524.1035 -524.1035 0.11475448 1.0084617 -0.24266917 -0.42152912 -524.1035 0 809300 -524.1035 -524.1035 0.021996571 0.069983927 0.044273203 -0.048267417 -524.1035 0 809400 -524.1035 -524.1035 0.0021588366 0.0027309353 0.002886105 0.0008594696 -524.1035 0 809500 -524.1035 -524.1035 -5.2811594e-09 1.4192858e-07 -2.218354e-07 6.406334e-08 -524.1035 0 809575 -524.1035 -524.1035 -1.6143119e-08 8.982592e-11 -4.1769314e-08 -6.7498685e-09 -524.1035 0 Loop time of 0.49298 on 1 procs for 568 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.09981023 -524.103495319 -524.103495319 Force two-norm initial, final = 0.783679 3.65418e-11 Force max component initial, final = 0.711057 3.32333e-11 Final line search alpha, max atom move = 1 3.32333e-11 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41681 | 0.41681 | 0.41681 | 0.0 | 84.55 Neigh | 0.024121 | 0.024121 | 0.024121 | 0.0 | 4.89 Comm | 0.013968 | 0.013968 | 0.013968 | 0.0 | 2.83 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.00042772 | 0.00042772 | 0.00042772 | 0.0 | 0.09 Other | | 0.03759 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 809575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809575 -524.00532 -524.00532 216.6608 -144.14634 -19.730496 813.85924 -524.00532 0 809600 -524.00809 -524.00809 19.157959 18.434001 22.753163 16.286712 -524.00809 0 809700 -524.0084 -524.0084 0.51901981 0.41113552 1.2180775 -0.072153599 -524.0084 0 809800 -524.0084 -524.0084 4.0147161 0.84553341 3.7619436 7.4366713 -524.0084 0 809900 -524.0084 -524.0084 0.084267738 0.094282071 0.094172622 0.06434852 -524.0084 0 809969 -524.0084 -524.0084 1.5579038e-05 -2.4981722e-06 4.0223737e-05 9.0115483e-06 -524.0084 0 Loop time of 0.351589 on 1 procs for 394 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.005321537 -524.008403331 -524.008403331 Force two-norm initial, final = 0.701398 1.3448e-06 Force max component initial, final = 0.647553 2.67609e-07 Final line search alpha, max atom move = 1 2.67609e-07 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2907 | 0.2907 | 0.2907 | 0.0 | 82.68 Neigh | 0.023583 | 0.023583 | 0.023583 | 0.0 | 6.71 Comm | 0.010321 | 0.010321 | 0.010321 | 0.0 | 2.94 Output | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.01 Modify | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.08 Other | | 0.02667 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 809969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809969 -523.92647 -523.92647 216.3541 9.3331772 -77.241941 716.97108 -523.92647 0 810000 -523.92873 -523.92873 -59.788909 26.756383 -229.52438 23.401272 -523.92873 0 810100 -523.92888 -523.92888 -0.17669982 -0.1819116 1.135287 -1.4834749 -523.92888 0 810200 -523.92888 -523.92888 -1.0258591 -0.2263654 -0.73044725 -2.1207648 -523.92888 0 810300 -523.92888 -523.92888 -0.70300948 -0.60503152 -0.73408856 -0.76990837 -523.92888 0 810400 -523.92888 -523.92888 -0.024600968 -0.017021745 -0.030850816 -0.025930343 -523.92888 0 810460 -523.92888 -523.92888 -0.010895053 -0.01980469 0.0041963002 -0.01707677 -523.92888 0 Loop time of 0.441304 on 1 procs for 491 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 = -523.926470186 -523.928883896 -523.928883896 Force two-norm initial, final = 0.610671 2.11576e-05 Force max component initial, final = 0.570625 1.57664e-05 Final line search alpha, max atom move = 1 1.57664e-05 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36135 | 0.36135 | 0.36135 | 0.0 | 81.88 Neigh | 0.033427 | 0.033427 | 0.033427 | 0.0 | 7.57 Comm | 0.013059 | 0.013059 | 0.013059 | 0.0 | 2.96 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.01 Modify | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.08 Other | | 0.03304 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 84 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 810460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810460 -523.8685 -523.8685 232.82704 186.46327 -102.32108 614.33893 -523.8685 0 810500 -523.87016 -523.87016 -7.5209173 7.9020369 -10.076316 -20.388472 -523.87016 0 810600 -523.87026 -523.87026 1.8230472 2.4513197 4.3609504 -1.3431285 -523.87026 0 810700 -523.87026 -523.87026 -0.22843951 0.018690532 -0.19732584 -0.50668321 -523.87026 0 810800 -523.87026 -523.87026 -0.46780364 -1.0015122 -0.22176946 -0.18012931 -523.87026 0 810900 -523.87026 -523.87026 -0.0018039908 -0.0061217428 -0.029142999 0.029852769 -523.87026 0 810913 -523.87026 -523.87026 0.040696452 0.058951117 0.027778916 0.035359324 -523.87026 0 Loop time of 0.406453 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 = -523.868497689 -523.870264837 -523.870264837 Force two-norm initial, final = 0.544971 5.98456e-05 Force max component initial, final = 0.489083 4.69412e-05 Final line search alpha, max atom move = 1 4.69412e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33423 | 0.33423 | 0.33423 | 0.0 | 82.23 Neigh | 0.029787 | 0.029787 | 0.029787 | 0.0 | 7.33 Comm | 0.011903 | 0.011903 | 0.011903 | 0.0 | 2.93 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.08 Other | | 0.03015 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19566 ave 19566 max 19566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19566 Ave neighs/atom = 168.672 Neighbor list builds = 77 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 : 810913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810913 -523.83298 -523.83298 161.75557 135.30412 -94.508352 444.47095 -523.83298 0 811000 -523.83386 -523.83386 8.4555597 16.538883 2.9170954 5.9107011 -523.83386 0 811100 -523.83386 -523.83386 0.73082614 0.18807114 2.7613896 -0.75698232 -523.83386 0 811200 -523.83386 -523.83386 -0.31314737 0.30686448 -1.0829692 -0.16333736 -523.83386 0 811300 -523.83387 -523.83387 0.10307154 0.0085663459 0.15537811 0.14527018 -523.83387 0 811400 -523.83387 -523.83387 0.0035267424 0.0020036203 -0.012090859 0.020667466 -523.83387 0 811450 -523.83387 -523.83387 0.003289146 0.0081786043 0.0053689684 -0.0036801348 -523.83387 0 Loop time of 0.461442 on 1 procs for 537 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.832982276 -523.833865129 -523.833865129 Force two-norm initial, final = 0.394697 1.61346e-05 Force max component initial, final = 0.353952 6.51398e-06 Final line search alpha, max atom move = 1 6.51398e-06 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39395 | 0.39395 | 0.39395 | 0.0 | 85.37 Neigh | 0.018686 | 0.018686 | 0.018686 | 0.0 | 4.05 Comm | 0.012843 | 0.012843 | 0.012843 | 0.0 | 2.78 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.08 Other | | 0.03553 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 811450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811450 -523.81499 -523.81499 41.87439 -53.322267 -66.611714 245.55715 -523.81499 0 811500 -523.8152 -523.8152 0.96090781 2.9541993 3.9508817 -4.0223575 -523.8152 0 811600 -523.81522 -523.81522 -1.233452 -1.7012874 -0.5746401 -1.4244285 -523.81522 0 811700 -523.81522 -523.81522 0.039368826 0.022142904 0.055657826 0.040305749 -523.81522 0 811724 -523.81522 -523.81522 0.013425709 0.0097849286 0.035985777 -0.0054935783 -523.81522 0 Loop time of 0.245385 on 1 procs for 274 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 = -523.814987793 -523.815217923 -523.815217923 Force two-norm initial, final = 0.213718 3.07662e-05 Force max component initial, final = 0.19559 2.86665e-05 Final line search alpha, max atom move = 1 2.86665e-05 Iterations, force evaluations = 274 548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20108 | 0.20108 | 0.20108 | 0.0 | 81.94 Neigh | 0.018631 | 0.018631 | 0.018631 | 0.0 | 7.59 Comm | 0.0072873 | 0.0072873 | 0.0072873 | 0.0 | 2.97 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.01 Modify | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.08 Other | | 0.01816 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 811724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811724 -523.81232 -523.81232 41.107935 17.795604 -25.33856 130.86676 -523.81232 0 811800 -523.81235 -523.81235 0.47684045 -3.7007982 6.0779481 -0.94662861 -523.81235 0 811900 -523.81235 -523.81235 0.57054786 -1.7038833 2.4853957 0.9301312 -523.81235 0 812000 -523.81235 -523.81235 -0.28540294 -0.425967 0.52829284 -0.95853467 -523.81235 0 812100 -523.81235 -523.81235 -0.10165387 -0.10061895 -0.11192796 -0.092414693 -523.81235 0 812173 -523.81235 -523.81235 0.0057511935 0.014196799 -0.011541069 0.014597851 -523.81235 0 Loop time of 0.379549 on 1 procs for 449 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.812315926 -523.812354637 -523.812354637 Force two-norm initial, final = 0.108081 2.13862e-05 Force max component initial, final = 0.104247 1.16283e-05 Final line search alpha, max atom move = 1 1.16283e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33309 | 0.33309 | 0.33309 | 0.0 | 87.76 Neigh | 0.0063014 | 0.0063014 | 0.0063014 | 0.0 | 1.66 Comm | 0.010027 | 0.010027 | 0.010027 | 0.0 | 2.64 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.01 Modify | 0.00032663 | 0.00032663 | 0.00032663 | 0.0 | 0.09 Other | | 0.02975 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 812173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812173 -523.8253 -523.8253 47.45941 106.31517 17.677433 18.385631 -523.8253 0 812200 -523.82532 -523.82532 -0.3775406 -0.12121721 -0.80073189 -0.21067271 -523.82532 0 812300 -523.82532 -523.82532 -0.016265879 -0.14021946 0.055371157 0.036050666 -523.82532 0 812349 -523.82532 -523.82532 0.00035386692 0.010192347 0.00072037345 -0.0098511195 -523.82532 0 Loop time of 0.148747 on 1 procs for 176 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 = -523.825299159 -523.825324556 -523.825324556 Force two-norm initial, final = 0.0914568 1.13833e-05 Force max component initial, final = 0.0846937 8.11935e-06 Final line search alpha, max atom move = 1 8.11935e-06 Iterations, force evaluations = 176 352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13071 | 0.13071 | 0.13071 | 0.0 | 87.88 Neigh | 0.0023615 | 0.0023615 | 0.0023615 | 0.0 | 1.59 Comm | 0.0039279 | 0.0039279 | 0.0039279 | 0.0 | 2.64 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.02 Modify | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.08 Other | | 0.0116 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 812349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812349 -523.85468 -523.85468 -31.164481 20.222967 49.596963 -163.31337 -523.85468 0 812400 -523.85499 -523.85499 -2.7742669 12.191346 -11.54071 -8.9734366 -523.85499 0 812500 -523.85501 -523.85501 6.4721238 6.2825294 10.040858 3.0929838 -523.85501 0 812600 -523.85501 -523.85501 -1.0004404 -0.18893318 -3.5480898 0.73570162 -523.85501 0 812700 -523.85501 -523.85501 0.3037191 0.26883909 0.24126087 0.40105735 -523.85501 0 812800 -523.85501 -523.85501 0.10756213 0.10045461 0.12702528 0.095206503 -523.85501 0 812900 -523.85501 -523.85501 0.0018154059 0.0024110282 0.00026926191 0.0027659277 -523.85501 0 812910 -523.85501 -523.85501 0.012484789 0.0084438903 0.017578517 0.011431958 -523.85501 0 Loop time of 0.492639 on 1 procs for 561 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.854680946 -523.855009954 -523.855009954 Force two-norm initial, final = 0.157863 2.29119e-05 Force max component initial, final = 0.130102 1.4002e-05 Final line search alpha, max atom move = 1 1.4002e-05 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41624 | 0.41624 | 0.41624 | 0.0 | 84.49 Neigh | 0.024962 | 0.024962 | 0.024962 | 0.0 | 5.07 Comm | 0.013846 | 0.013846 | 0.013846 | 0.0 | 2.81 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.08 Other | | 0.03712 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 812910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812910 -523.90477 -523.90477 -168.96737 -158.7649 57.048563 -405.18579 -523.90477 0 813000 -523.90602 -523.90602 -16.840487 -28.534356 -0.057697406 -21.929407 -523.90602 0 813100 -523.90602 -523.90602 0.66191039 0.42213532 0.20710109 1.3564948 -523.90602 0 813200 -523.90602 -523.90602 1.0618865 0.87982169 1.9628887 0.34294923 -523.90602 0 813300 -523.90602 -523.90602 0.25163189 0.41281267 1.037597 -0.69551403 -523.90602 0 813400 -523.90602 -523.90602 -0.004588946 -0.01173625 0.00092616297 -0.0029567516 -523.90602 0 813500 -523.90602 -523.90602 0.0011610393 0.0017477934 0.0014491358 0.00028618871 -523.90602 0 813553 -523.90602 -523.90602 0.00015976444 -0.00022159379 0.00053371696 0.00016717014 -523.90602 0 Loop time of 0.558885 on 1 procs for 643 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.904769307 -523.906019567 -523.906019567 Force two-norm initial, final = 0.376749 4.82274e-07 Force max component initial, final = 0.322752 4.24998e-07 Final line search alpha, max atom move = 1 4.24998e-07 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47716 | 0.47716 | 0.47716 | 0.0 | 85.38 Neigh | 0.022217 | 0.022217 | 0.022217 | 0.0 | 3.98 Comm | 0.015512 | 0.015512 | 0.015512 | 0.0 | 2.78 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.09 Other | | 0.04343 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 813553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813553 -523.97726 -523.97726 -200.71 -57.043713 31.865888 -576.95216 -523.97726 0 813600 -523.97913 -523.97913 127.28753 46.926482 213.59357 121.34255 -523.97913 0 813700 -523.97936 -523.97936 -5.8730025 -2.7079409 -14.640556 -0.2705105 -523.97936 0 813800 -523.97938 -523.97938 -1.8749625 -0.14946987 1.8004055 -7.2758233 -523.97938 0 813900 -523.97938 -523.97938 -0.019977274 0.41656877 0.27129493 -0.74779552 -523.97938 0 814000 -523.97938 -523.97938 0.019074278 0.020977476 0.016541115 0.019704242 -523.97938 0 814056 -523.97938 -523.97938 9.4403509e-06 -1.6014058e-05 4.5899955e-05 -1.5648449e-06 -523.97938 0 Loop time of 0.449369 on 1 procs for 503 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.977256385 -523.979376266 -523.979376266 Force two-norm initial, final = 0.497412 4.14229e-07 Force max component initial, final = 0.459449 9.35125e-08 Final line search alpha, max atom move = 1 9.35125e-08 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37293 | 0.37293 | 0.37293 | 0.0 | 82.99 Neigh | 0.029049 | 0.029049 | 0.029049 | 0.0 | 6.46 Comm | 0.013086 | 0.013086 | 0.013086 | 0.0 | 2.91 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.08 Other | | 0.03388 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 814056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814056 -524.06784 -524.06784 -218.72851 96.092324 -22.896986 -729.38086 -524.06784 0 814100 -524.07051 -524.07051 58.288661 126.00259 -20.496905 69.360303 -524.07051 0 814200 -524.07078 -524.07078 -1.2525482 -1.4605999 -1.1585141 -1.1385305 -524.07078 0 814300 -524.07078 -524.07078 -0.9958079 -1.6725868 0.49281067 -1.8076475 -524.07078 0 814400 -524.07078 -524.07078 -0.49124764 -0.8037668 0.7371559 -1.407132 -524.07078 0 814500 -524.07078 -524.07078 -0.56685047 -0.44572358 -1.0173304 -0.2374974 -524.07078 0 814531 -524.07078 -524.07078 0.0039101214 0.0068573882 0.0060481858 -0.0011752097 -524.07078 0 Loop time of 0.433879 on 1 procs for 475 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 = -524.067840861 -524.070783613 -524.070783613 Force two-norm initial, final = 0.625703 1.92834e-05 Force max component initial, final = 0.580652 5.45702e-06 Final line search alpha, max atom move = 1 5.45702e-06 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35256 | 0.35256 | 0.35256 | 0.0 | 81.26 Neigh | 0.036436 | 0.036436 | 0.036436 | 0.0 | 8.40 Comm | 0.012844 | 0.012844 | 0.012844 | 0.0 | 2.96 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00032949 | 0.00032949 | 0.00032949 | 0.0 | 0.08 Other | | 0.03164 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 92 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 814531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814531 -524.1706 -524.1706 -245.82885 197.42719 -62.230304 -872.68345 -524.1706 0 814600 -524.17418 -524.17418 35.237989 18.568315 26.894541 60.251113 -524.17418 0 814700 -524.17434 -524.17434 -0.69114385 -1.9848756 2.5266637 -2.6152196 -524.17434 0 814800 -524.17434 -524.17434 -0.088284413 -0.092908762 -0.085745252 -0.086199224 -524.17434 0 814900 -524.17434 -524.17434 -0.0027959323 0.0041276827 0.010037513 -0.022552993 -524.17434 0 814903 -524.17434 -524.17434 0.0074882924 -0.0058131849 0.01528161 0.012996453 -524.17434 0 Loop time of 0.338082 on 1 procs for 372 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 = -524.170603207 -524.174336162 -524.174336162 Force two-norm initial, final = 0.756482 3.52595e-05 Force max component initial, final = 0.69451 1.21581e-05 Final line search alpha, max atom move = 1 1.21581e-05 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27581 | 0.27581 | 0.27581 | 0.0 | 81.58 Neigh | 0.027266 | 0.027266 | 0.027266 | 0.0 | 8.06 Comm | 0.0099418 | 0.0099418 | 0.0099418 | 0.0 | 2.94 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.08 Other | | 0.02473 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 814903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814903 -524.27997 -524.27997 -294.01461 198.9865 -74.969971 -1006.0604 -524.27997 0 815000 -524.28443 -524.28443 11.925302 -9.9904418 23.24454 22.521807 -524.28443 0 815100 -524.28446 -524.28446 1.3604252 -2.9719815 7.5092607 -0.45600372 -524.28446 0 815200 -524.28446 -524.28446 -0.12065994 0.79433097 -2.4693386 1.3130277 -524.28446 0 815300 -524.28447 -524.28447 0.01958372 -0.18666517 0.2950738 -0.049657475 -524.28447 0 815388 -524.28447 -524.28447 0.0091531156 0.01568029 -0.002347112 0.014126168 -524.28447 0 Loop time of 0.436441 on 1 procs for 485 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.279974389 -524.284465153 -524.284465153 Force two-norm initial, final = 0.863681 1.93728e-05 Force max component initial, final = 0.800398 1.24689e-05 Final line search alpha, max atom move = 1 1.24689e-05 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35828 | 0.35828 | 0.35828 | 0.0 | 82.09 Neigh | 0.032554 | 0.032554 | 0.032554 | 0.0 | 7.46 Comm | 0.012829 | 0.012829 | 0.012829 | 0.0 | 2.94 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.08 Other | | 0.03236 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 815388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815388 -524.39352 -524.39352 -437.11263 -0.55780317 -123.92745 -1186.8527 -524.39352 0 815400 -524.39779 -524.39779 111.84392 131.48573 51.352625 152.6934 -524.39779 0 815500 -524.39925 -524.39925 26.718959 97.727809 -5.9755204 -11.595413 -524.39925 0 815600 -524.39929 -524.39929 4.6538046 3.1363428 1.922644 8.9024271 -524.39929 0 815700 -524.3993 -524.3993 0.14405404 -1.8639194 1.9816074 0.31447405 -524.3993 0 815800 -524.3993 -524.3993 -0.4789359 -0.80823919 -0.33908343 -0.28948508 -524.3993 0 815900 -524.3993 -524.3993 -0.050035552 -0.11614293 -0.012722577 -0.021241145 -524.3993 0 816000 -524.3993 -524.3993 -0.1648812 -0.087798504 -0.17696197 -0.22988313 -524.3993 0 816100 -524.3993 -524.3993 0.12773577 0.23698125 0.28497848 -0.13875241 -524.3993 0 816192 -524.3993 -524.3993 0.01187507 0.0092494108 0.013997735 0.012378064 -524.3993 0 Loop time of 0.705748 on 1 procs for 804 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.393520452 -524.399295689 -524.399295689 Force two-norm initial, final = 0.99823 1.70722e-05 Force max component initial, final = 0.943911 1.11278e-05 Final line search alpha, max atom move = 1 1.11278e-05 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59487 | 0.59487 | 0.59487 | 0.0 | 84.29 Neigh | 0.036984 | 0.036984 | 0.036984 | 0.0 | 5.24 Comm | 0.019903 | 0.019903 | 0.019903 | 0.0 | 2.82 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.01 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.09 Other | | 0.05328 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 816192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816192 -524.51115 -524.51115 -541.76643 -72.854715 -90.94519 -1461.4994 -524.51115 0 816200 -524.51571 -524.51571 248.65146 440.55803 -623.43249 928.82885 -524.51571 0 816300 -524.51866 -524.51866 -5.9032082 -10.728121 -4.4900971 -2.4914063 -524.51866 0 816400 -524.51866 -524.51866 -5.6152265 1.8320875 -5.0928017 -13.584965 -524.51866 0 816500 -524.51867 -524.51867 0.13999589 0.23989691 0.35655151 -0.17646074 -524.51867 0 816600 -524.51867 -524.51867 0.10801126 0.10625426 0.065398035 0.15238149 -524.51867 0 816686 -524.51867 -524.51867 0.0083697708 0.074762178 0.023561135 -0.073214 -524.51867 0 Loop time of 0.445362 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 = -524.511145816 -524.518665342 -524.518665342 Force two-norm initial, final = 1.21077 8.7478e-05 Force max component initial, final = 1.16181 5.93946e-05 Final line search alpha, max atom move = 1 5.93946e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3681 | 0.3681 | 0.3681 | 0.0 | 82.65 Neigh | 0.03047 | 0.03047 | 0.03047 | 0.0 | 6.84 Comm | 0.013143 | 0.013143 | 0.013143 | 0.0 | 2.95 Output | 6.2466e-05 | 6.2466e-05 | 6.2466e-05 | 0.0 | 0.01 Modify | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.09 Other | | 0.03321 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 80 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 816686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816686 -524.62985 -524.62985 -540.87568 -52.389643 -34.51146 -1535.7259 -524.62985 0 816700 -524.63518 -524.63518 299.90144 118.01666 518.54323 263.14444 -524.63518 0 816800 -524.63693 -524.63693 -33.917051 -31.674732 -87.368843 17.292421 -524.63693 0 816900 -524.63706 -524.63706 -4.3171461 1.8272059 10.166501 -24.945146 -524.63706 0 817000 -524.63707 -524.63707 11.023694 13.264772 9.3926904 10.413618 -524.63707 0 817100 -524.63707 -524.63707 0.57573214 0.27023665 0.75611687 0.70084288 -524.63707 0 817200 -524.63707 -524.63707 0.02956476 0.058898782 0.010566934 0.019228564 -524.63707 0 817260 -524.63707 -524.63707 0.0078100877 0.032435599 0.010121116 -0.019126452 -524.63707 0 Loop time of 0.522913 on 1 procs for 574 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.629845111 -524.637069023 -524.637069023 Force two-norm initial, final = 1.26118 3.24597e-05 Force max component initial, final = 1.22017 2.5755e-05 Final line search alpha, max atom move = 1 2.5755e-05 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4262 | 0.4262 | 0.4262 | 0.0 | 81.50 Neigh | 0.042467 | 0.042467 | 0.042467 | 0.0 | 8.12 Comm | 0.015493 | 0.015493 | 0.015493 | 0.0 | 2.96 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.09 Other | | 0.03823 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 110 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 : 817260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817260 -524.73691 -524.73691 -423.55272 -21.580656 40.594874 -1289.6724 -524.73691 0 817300 -524.74119 -524.74119 -4.5724891 -29.457003 19.788933 -4.0493979 -524.74119 0 817400 -524.74162 -524.74162 2.6117138 1.2015883 1.885933 4.7476203 -524.74162 0 817500 -524.74162 -524.74162 -0.80448493 -2.4312993 -0.071163877 0.089008395 -524.74162 0 817600 -524.74162 -524.74162 -0.68982366 0.76132336 -0.76451893 -2.0662754 -524.74162 0 817700 -524.74162 -524.74162 -1.0718343 0.88085614 -3.079786 -1.0165731 -524.74162 0 817800 -524.74162 -524.74162 -0.1014776 0.034569204 -0.37585791 0.036855908 -524.74162 0 817900 -524.74162 -524.74162 -0.19794932 0.37221872 -0.76068334 -0.20538335 -524.74162 0 818000 -524.74162 -524.74162 0.039753071 -0.085670405 0.12408191 0.08084771 -524.74162 0 818100 -524.74162 -524.74162 0.018288652 0.0017340476 0.029402907 0.023729001 -524.74162 0 818180 -524.74162 -524.74162 0.0019983209 0.0025526522 0.0015730042 0.0018693064 -524.74162 0 Loop time of 0.795644 on 1 procs for 920 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.736910042 -524.741623251 -524.741623251 Force two-norm initial, final = 1.05861 3.22551e-06 Force max component initial, final = 1.02417 2.02621e-06 Final line search alpha, max atom move = 1 2.02621e-06 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68137 | 0.68137 | 0.68137 | 0.0 | 85.64 Neigh | 0.029433 | 0.029433 | 0.029433 | 0.0 | 3.70 Comm | 0.022189 | 0.022189 | 0.022189 | 0.0 | 2.79 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.01 Modify | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.09 Other | | 0.06182 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 818180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818180 -524.81689 -524.81689 -292.83026 -55.443784 104.25022 -927.29723 -524.81689 0 818200 -524.81883 -524.81883 42.761923 -60.450196 61.996569 126.7394 -524.81883 0 818300 -524.81919 -524.81919 16.891058 4.0767677 -2.915193 49.5116 -524.81919 0 818400 -524.81923 -524.81923 -0.38754074 1.0718512 -2.1810035 -0.053469847 -524.81923 0 818500 -524.81923 -524.81923 -0.024450677 0.058632102 -0.033201132 -0.098783003 -524.81923 0 818600 -524.81923 -524.81923 0.0036712491 -0.0051917229 0.012616721 0.0035887488 -524.81923 0 818668 -524.81923 -524.81923 8.7224279e-06 7.7573779e-06 9.6723785e-06 8.7375273e-06 -524.81923 0 Loop time of 0.446498 on 1 procs for 488 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.816894954 -524.819226341 -524.819226341 Force two-norm initial, final = 0.766954 1.78053e-08 Force max component initial, final = 0.736139 7.6763e-09 Final line search alpha, max atom move = 1 7.6763e-09 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36247 | 0.36247 | 0.36247 | 0.0 | 81.18 Neigh | 0.037214 | 0.037214 | 0.037214 | 0.0 | 8.33 Comm | 0.01335 | 0.01335 | 0.01335 | 0.0 | 2.99 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00031948 | 0.00031948 | 0.00031948 | 0.0 | 0.07 Other | | 0.03308 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 96 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 818668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818668 -524.86053 -524.86053 -199.14669 -169.72779 125.32295 -553.03521 -524.86053 0 818700 -524.86124 -524.86124 8.3091122 -21.914998 20.808783 26.033552 -524.86124 0 818800 -524.86132 -524.86132 0.74568316 2.0033011 0.92162404 -0.68787563 -524.86132 0 818900 -524.86132 -524.86132 0.22733131 1.1614157 -0.14895131 -0.33047042 -524.86132 0 818954 -524.86132 -524.86132 0.03061759 0.011127725 0.038323492 0.042401553 -524.86132 0 Loop time of 0.25947 on 1 procs for 286 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.86052773 -524.861319421 -524.861319421 Force two-norm initial, final = 0.483415 5.41296e-05 Force max component initial, final = 0.438933 3.36551e-05 Final line search alpha, max atom move = 1 3.36551e-05 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21151 | 0.21151 | 0.21151 | 0.0 | 81.52 Neigh | 0.020875 | 0.020875 | 0.020875 | 0.0 | 8.05 Comm | 0.0077932 | 0.0077932 | 0.0077932 | 0.0 | 3.00 Output | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.01 Modify | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.08 Other | | 0.01904 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 818954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818954 -524.86604 -524.86604 -178.78571 -379.28917 66.491336 -223.55929 -524.86604 0 819000 -524.86616 -524.86616 -4.4786939 -2.4191718 -7.3675014 -3.6494087 -524.86616 0 819100 -524.86616 -524.86616 0.58790416 0.87666316 1.5868714 -0.69982206 -524.86616 0 819200 -524.86616 -524.86616 0.79847141 0.80830817 1.321207 0.26589906 -524.86616 0 819300 -524.86616 -524.86616 0.1068103 -0.29617593 0.11016998 0.50643686 -524.86616 0 819400 -524.86616 -524.86616 0.00013490448 -0.00023612033 -0.00019760612 0.00083843988 -524.86616 0 819500 -524.86616 -524.86616 4.6898583e-07 8.9719077e-07 1.5147811e-06 -1.0050143e-06 -524.86616 0 819585 -524.86616 -524.86616 -1.0433666e-07 -4.6097341e-08 -1.6614864e-08 -2.5029777e-07 -524.86616 0 Loop time of 0.534115 on 1 procs for 631 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.866035683 -524.866164704 -524.866164704 Force two-norm initial, final = 0.355668 2.15951e-10 Force max component initial, final = 0.300993 1.98618e-10 Final line search alpha, max atom move = 1 1.98618e-10 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46612 | 0.46612 | 0.46612 | 0.0 | 87.27 Neigh | 0.011482 | 0.011482 | 0.011482 | 0.0 | 2.15 Comm | 0.014313 | 0.014313 | 0.014313 | 0.0 | 2.68 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.01 Modify | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.08 Other | | 0.04169 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 30 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 819585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819585 -524.83706 -524.83706 -114.42924 -503.55757 55.660073 104.60979 -524.83706 0 819600 -524.83715 -524.83715 -27.689151 -20.78842 -46.370608 -15.908425 -524.83715 0 819700 -524.83716 -524.83716 -0.24564174 0.22310477 -0.81972188 -0.14030809 -524.83716 0 819800 -524.83716 -524.83716 -0.12039008 -0.27409132 0.02906996 -0.11614887 -524.83716 0 819900 -524.83716 -524.83716 -0.097517891 -0.14922875 0.095611234 -0.23893616 -524.83716 0 819917 -524.83716 -524.83716 0.0231664 0.036770885 0.0029102735 0.02981804 -524.83716 0 Loop time of 0.28175 on 1 procs for 332 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.837060972 -524.837158445 -524.837158445 Force two-norm initial, final = 0.412123 6.2106e-05 Force max component initial, final = 0.399565 2.91814e-05 Final line search alpha, max atom move = 1 2.91814e-05 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24655 | 0.24655 | 0.24655 | 0.0 | 87.51 Neigh | 0.0053585 | 0.0053585 | 0.0053585 | 0.0 | 1.90 Comm | 0.0075343 | 0.0075343 | 0.0075343 | 0.0 | 2.67 Output | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.02 Modify | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.08 Other | | 0.02202 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 819917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819917 -524.77963 -524.77963 5.0666242 -508.40551 103.85389 419.75149 -524.77963 0 820000 -524.78027 -524.78027 -31.723083 -62.294794 -20.119485 -12.754972 -524.78027 0 820100 -524.78027 -524.78027 0.69112985 0.4593397 1.7916666 -0.17761675 -524.78027 0 820200 -524.78027 -524.78027 0.003058963 -0.010182321 0.023159308 -0.0038000982 -524.78027 0 820225 -524.78027 -524.78027 -0.0020043004 -0.0056303593 0.0088194895 -0.0092020314 -524.78027 0 Loop time of 0.266921 on 1 procs for 308 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 = -524.779630901 -524.780273212 -524.780273212 Force two-norm initial, final = 0.541166 1.20258e-05 Force max component initial, final = 0.40339 7.30027e-06 Final line search alpha, max atom move = 1 7.30027e-06 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22645 | 0.22645 | 0.22645 | 0.0 | 84.84 Neigh | 0.012311 | 0.012311 | 0.012311 | 0.0 | 4.61 Comm | 0.0074484 | 0.0074484 | 0.0074484 | 0.0 | 2.79 Output | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.01 Modify | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.08 Other | | 0.02045 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 820225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820225 -524.70258 -524.70258 142.07 -418.94072 163.24748 681.90325 -524.70258 0 820300 -524.7041 -524.7041 15.396957 71.334224 14.550724 -39.694075 -524.7041 0 820400 -524.70411 -524.70411 -0.2847619 -1.5169353 -3.4107407 4.0733903 -524.70411 0 820500 -524.70411 -524.70411 -0.046016676 -0.14096049 -0.022395576 0.025306037 -524.70411 0 820600 -524.70411 -524.70411 -0.013176094 -0.0049415005 -0.022092234 -0.012494546 -524.70411 0 820700 -524.70411 -524.70411 -1.2624801e-06 3.2953853e-06 6.2064181e-06 -1.3289244e-05 -524.70411 0 820716 -524.70411 -524.70411 -3.0287118e-08 4.3990288e-07 4.7436459e-07 -1.0051288e-06 -524.70411 0 Loop time of 0.424777 on 1 procs for 491 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 = -524.702583524 -524.704107392 -524.704107392 Force two-norm initial, final = 0.670843 2.04693e-09 Force max component initial, final = 0.541068 7.9744e-10 Final line search alpha, max atom move = 1 7.9744e-10 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36067 | 0.36067 | 0.36067 | 0.0 | 84.91 Neigh | 0.019185 | 0.019185 | 0.019185 | 0.0 | 4.52 Comm | 0.011939 | 0.011939 | 0.011939 | 0.0 | 2.81 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.01 Modify | 0.00037169 | 0.00037169 | 0.00037169 | 0.0 | 0.09 Other | | 0.03256 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 820716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820716 -524.61699 -524.61699 281.21174 -242.7098 211.14942 875.19561 -524.61699 0 820800 -524.61941 -524.61941 18.121637 35.88842 14.056361 4.4201288 -524.61941 0 820900 -524.61942 -524.61942 -3.5459992 -3.2880515 -5.1570574 -2.1928888 -524.61942 0 821000 -524.61943 -524.61943 -0.53696561 2.2700843 -1.2385838 -2.6423973 -524.61943 0 821100 -524.61943 -524.61943 0.095940918 0.059976339 -0.094182941 0.32202935 -524.61943 0 821200 -524.61943 -524.61943 -0.0043963358 -0.046687751 -0.01125133 0.044750074 -524.61943 0 821239 -524.61943 -524.61943 0.0021722262 0.0075045335 0.0080478501 -0.0090357049 -524.61943 0 Loop time of 0.46301 on 1 procs for 523 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.616986292 -524.619425492 -524.619425492 Force two-norm initial, final = 0.770936 1.16117e-05 Force max component initial, final = 0.694529 7.16994e-06 Final line search alpha, max atom move = 1 7.16994e-06 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38803 | 0.38803 | 0.38803 | 0.0 | 83.81 Neigh | 0.026129 | 0.026129 | 0.026129 | 0.0 | 5.64 Comm | 0.01319 | 0.01319 | 0.01319 | 0.0 | 2.85 Output | 7.6532e-05 | 7.6532e-05 | 7.6532e-05 | 0.0 | 0.02 Modify | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.08 Other | | 0.03519 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 821239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821239 -524.53442 -524.53442 395.46814 -38.289283 232.91113 991.78258 -524.53442 0 821300 -524.53743 -524.53743 -9.957347 -18.860908 -24.25277 13.241636 -524.53743 0 821400 -524.53752 -524.53752 0.29833069 0.33093761 0.60221147 -0.038157009 -524.53752 0 821500 -524.53752 -524.53752 -0.28696033 -0.56608072 -0.26665394 -0.028146328 -524.53752 0 821600 -524.53752 -524.53752 0.1028503 0.083940879 0.10831483 0.11629519 -524.53752 0 821700 -524.53752 -524.53752 -0.00062438467 -0.0007440962 -0.00054823453 -0.0005808233 -524.53752 0 821744 -524.53752 -524.53752 -0.0002421639 -0.00027392254 -0.00024214829 -0.00021042086 -524.53752 0 Loop time of 0.442061 on 1 procs for 505 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 = -524.534424696 -524.537519094 -524.537519094 Force two-norm initial, final = 0.843032 3.38708e-07 Force max component initial, final = 0.787236 2.17513e-07 Final line search alpha, max atom move = 1 2.17513e-07 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37153 | 0.37153 | 0.37153 | 0.0 | 84.05 Neigh | 0.023429 | 0.023429 | 0.023429 | 0.0 | 5.30 Comm | 0.012689 | 0.012689 | 0.012689 | 0.0 | 2.87 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.08 Other | | 0.034 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 821744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821744 -524.46329 -524.46329 398.71796 3.7058306 198.92073 993.52731 -524.46329 0 821800 -524.46617 -524.46617 -15.472318 -22.271727 -6.976703 -17.168523 -524.46617 0 821900 -524.4663 -524.4663 7.0359569 9.4257094 -4.7551865 16.437348 -524.4663 0 822000 -524.4663 -524.4663 2.4024533 1.0485253 1.1655344 4.9933003 -524.4663 0 822100 -524.4663 -524.4663 -0.40172424 -6.0980907 3.6050974 1.2878205 -524.4663 0 822200 -524.4663 -524.4663 0.24118575 -0.35094906 0.31859522 0.7559111 -524.4663 0 822300 -524.4663 -524.4663 -0.074195251 -0.20735781 0.0034521629 -0.018680109 -524.4663 0 822344 -524.4663 -524.4663 0.014318286 -0.063985334 0.028859334 0.078080858 -524.4663 0 Loop time of 0.527733 on 1 procs for 600 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.463294057 -524.466300317 -524.466300317 Force two-norm initial, final = 0.834769 8.63947e-05 Force max component initial, final = 0.788885 6.19967e-05 Final line search alpha, max atom move = 1 6.19967e-05 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44266 | 0.44266 | 0.44266 | 0.0 | 83.88 Neigh | 0.028961 | 0.028961 | 0.028961 | 0.0 | 5.49 Comm | 0.015069 | 0.015069 | 0.015069 | 0.0 | 2.86 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.08 Other | | 0.04054 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 822344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822344 -524.40627 -524.40627 386.88738 57.822209 154.99776 947.84216 -524.40627 0 822400 -524.40879 -524.40879 -26.089757 -35.688859 -24.046424 -18.533986 -524.40879 0 822500 -524.4089 -524.4089 3.1889873 4.3015589 -1.2125105 6.4779136 -524.4089 0 822600 -524.4089 -524.4089 0.0072812709 0.062070212 -0.96160803 0.92138163 -524.4089 0 822700 -524.4089 -524.4089 0.0018803925 0.0022719026 0.0024540386 0.00091523624 -524.4089 0 822729 -524.4089 -524.4089 -0.00056029748 0.0019639786 -0.0070751009 0.0034302299 -524.4089 0 Loop time of 0.342018 on 1 procs for 385 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.406273777 -524.408901433 -524.408901433 Force two-norm initial, final = 0.78886 1.39963e-05 Force max component initial, final = 0.752873 5.62189e-06 Final line search alpha, max atom move = 1 5.62189e-06 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.283 | 0.283 | 0.283 | 0.0 | 82.74 Neigh | 0.023225 | 0.023225 | 0.023225 | 0.0 | 6.79 Comm | 0.0099454 | 0.0099454 | 0.0099454 | 0.0 | 2.91 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.01 Modify | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.08 Other | | 0.02555 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 822729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822729 -524.36738 -524.36738 407.94387 218.47431 131.98028 873.37701 -524.36738 0 822800 -524.36936 -524.36936 0.79929453 -34.874314 18.342974 18.929224 -524.36936 0 822900 -524.36943 -524.36943 -1.215451 -1.4893342 -2.792069 0.63505016 -524.36943 0 823000 -524.36943 -524.36943 -0.21307669 0.019009467 -0.20263454 -0.45560498 -524.36943 0 823100 -524.36943 -524.36943 -0.16958247 -0.23737154 -0.11677311 -0.15460275 -524.36943 0 823176 -524.36943 -524.36943 -0.0045913104 -0.0094319984 0.00022792436 -0.0045698573 -524.36943 0 Loop time of 0.398138 on 1 procs for 447 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 = -524.36737797 -524.369431116 -524.369431116 Force two-norm initial, final = 0.741675 1.54328e-05 Force max component initial, final = 0.693974 7.49659e-06 Final line search alpha, max atom move = 1 7.49659e-06 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32947 | 0.32947 | 0.32947 | 0.0 | 82.75 Neigh | 0.026993 | 0.026993 | 0.026993 | 0.0 | 6.78 Comm | 0.01164 | 0.01164 | 0.01164 | 0.0 | 2.92 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.01 Modify | 0.00032973 | 0.00032973 | 0.00032973 | 0.0 | 0.08 Other | | 0.02966 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 823176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823176 -524.34598 -524.34598 258.66457 51.119874 87.761489 637.11234 -524.34598 0 823200 -524.34681 -524.34681 4.596865 -6.4585646 58.680757 -38.431598 -524.34681 0 823300 -524.34695 -524.34695 -1.5915395 1.095468 -4.1365305 -1.7335559 -524.34695 0 823400 -524.34695 -524.34695 -0.98999368 -2.7525099 -0.7959729 0.57850173 -524.34695 0 823500 -524.34695 -524.34695 -0.26456031 -0.031202273 -0.21601225 -0.54646641 -524.34695 0 823600 -524.34695 -524.34695 -0.11764903 -0.091579547 -0.022122853 -0.2392447 -524.34695 0 823700 -524.34695 -524.34695 -0.002784697 -0.00050545225 -0.00067629976 -0.007172339 -524.34695 0 823800 -524.34695 -524.34695 -2.6107182e-05 -7.0508954e-06 -1.5690799e-05 -5.5579851e-05 -524.34695 0 823842 -524.34695 -524.34695 -1.7124529e-05 -7.7668542e-05 5.3150039e-05 -2.6855083e-05 -524.34695 0 Loop time of 0.57481 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 = -524.345982723 -524.346949394 -524.346949394 Force two-norm initial, final = 0.523276 7.83332e-08 Force max component initial, final = 0.506409 6.17492e-08 Final line search alpha, max atom move = 1 6.17492e-08 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49055 | 0.49055 | 0.49055 | 0.0 | 85.34 Neigh | 0.02344 | 0.02344 | 0.02344 | 0.0 | 4.08 Comm | 0.015929 | 0.015929 | 0.015929 | 0.0 | 2.77 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.08 Other | | 0.04434 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 823842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823842 -524.33642 -524.33642 125.55648 -24.379981 31.86054 369.18888 -524.33642 0 823900 -524.33669 -524.33669 3.8490982 6.9427068 -5.3920833 9.996671 -524.33669 0 824000 -524.3367 -524.3367 -0.080809315 0.057217484 -0.66761961 0.36797418 -524.3367 0 824100 -524.3367 -524.3367 -0.68023049 -1.3890762 -0.64850815 -0.0031071262 -524.3367 0 824200 -524.3367 -524.3367 0.00088115977 0.00067161351 -0.0057028614 0.0076747272 -524.3367 0 824300 -524.3367 -524.3367 9.0743686e-07 1.7572224e-05 -2.4419233e-05 9.56932e-06 -524.3367 0 824332 -524.3367 -524.3367 -1.2031641e-06 -1.2819156e-06 -1.2911822e-06 -1.0363947e-06 -524.3367 0 Loop time of 0.418175 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 = -524.336422953 -524.336697467 -524.336697467 Force two-norm initial, final = 0.299057 2.11811e-09 Force max component initial, final = 0.29352 1.02668e-09 Final line search alpha, max atom move = 1 1.02668e-09 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.356 | 0.356 | 0.356 | 0.0 | 85.13 Neigh | 0.017614 | 0.017614 | 0.017614 | 0.0 | 4.21 Comm | 0.011791 | 0.011791 | 0.011791 | 0.0 | 2.82 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.08 Other | | 0.03237 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 824332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824332 -524.33744 -524.33744 71.644344 56.312203 -7.35762 165.97845 -524.33744 0 824400 -524.33748 -524.33748 10.682136 9.9077482 22.255768 -0.1171077 -524.33748 0 824500 -524.33748 -524.33748 -0.35356152 0.032575395 -0.36704601 -0.72621393 -524.33748 0 824600 -524.33748 -524.33748 -0.12956364 -0.43031046 -0.51879422 0.56041375 -524.33748 0 824700 -524.33748 -524.33748 -0.28522739 -0.36974453 -0.17755178 -0.30838587 -524.33748 0 824789 -524.33748 -524.33748 0.00097310651 0.0075340721 -0.0097490267 0.0051342741 -524.33748 0 Loop time of 0.38016 on 1 procs for 457 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.337440832 -524.337477804 -524.337477804 Force two-norm initial, final = 0.140297 1.06685e-05 Force max component initial, final = 0.131976 7.7524e-06 Final line search alpha, max atom move = 1 7.7524e-06 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33273 | 0.33273 | 0.33273 | 0.0 | 87.52 Neigh | 0.0065596 | 0.0065596 | 0.0065596 | 0.0 | 1.73 Comm | 0.010271 | 0.010271 | 0.010271 | 0.0 | 2.70 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.01 Modify | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 0.09 Other | | 0.03022 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 824789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824789 -524.34892 -524.34892 15.934354 77.760694 -40.601172 10.643542 -524.34892 0 824800 -524.34898 -524.34898 -2.2579528 -1.7423821 -2.8018968 -2.2295795 -524.34898 0 824900 -524.34898 -524.34898 -0.18507007 0.081471557 -0.34583681 -0.29084495 -524.34898 0 824949 -524.34898 -524.34898 0.031276497 0.070891101 0.052493684 -0.029555294 -524.34898 0 Loop time of 0.133047 on 1 procs for 160 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 = -524.348917217 -524.348984696 -524.348984696 Force two-norm initial, final = 0.0845207 7.92687e-05 Force max component initial, final = 0.0618338 5.63695e-05 Final line search alpha, max atom move = 1 5.63695e-05 Iterations, force evaluations = 160 320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11654 | 0.11654 | 0.11654 | 0.0 | 87.59 Neigh | 0.0022674 | 0.0022674 | 0.0022674 | 0.0 | 1.70 Comm | 0.003566 | 0.003566 | 0.003566 | 0.0 | 2.68 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.02 Modify | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.09 Other | | 0.01053 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 824949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824949 -524.37339 -524.37339 -124.58837 -126.69523 -74.530195 -172.53969 -524.37339 0 825000 -524.37381 -524.37381 -0.65281524 -12.00236 3.9026226 6.1412915 -524.37381 0 825100 -524.37382 -524.37382 0.68622806 0.91222142 -1.5169821 2.6634449 -524.37382 0 825200 -524.37382 -524.37382 1.4047346 1.0792624 0.60729327 2.527648 -524.37382 0 825300 -524.37382 -524.37382 0.7508347 0.90983709 0.81045693 0.53221009 -524.37382 0 825400 -524.37382 -524.37382 0.0058976679 0.0010981726 0.010189923 0.0064049077 -524.37382 0 825500 -524.37382 -524.37382 -0.00023026679 -0.00056781574 0.00015479729 -0.00027778192 -524.37382 0 825600 -524.37382 -524.37382 1.0686301e-08 -4.7589215e-07 -7.7801793e-07 1.285969e-06 -524.37382 0 825626 -524.37382 -524.37382 -5.4590644e-06 -2.1932958e-06 -9.2863114e-06 -4.897586e-06 -524.37382 0 Loop time of 0.572773 on 1 procs for 677 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 = -524.373389674 -524.373821909 -524.373821909 Force two-norm initial, final = 0.206702 8.55755e-09 Force max component initial, final = 0.137199 7.38324e-09 Final line search alpha, max atom move = 1 7.38324e-09 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49291 | 0.49291 | 0.49291 | 0.0 | 86.06 Neigh | 0.017806 | 0.017806 | 0.017806 | 0.0 | 3.11 Comm | 0.015993 | 0.015993 | 0.015993 | 0.0 | 2.79 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.09 Other | | 0.04546 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 825626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825626 -524.41368 -524.41368 -153.69286 -93.565286 -91.028112 -276.48518 -524.41368 0 825700 -524.41451 -524.41451 6.8882676 -9.4843262 -0.4999442 30.649073 -524.41451 0 825800 -524.41453 -524.41453 -2.780746 -5.9893768 0.28275844 -2.6356195 -524.41453 0 825900 -524.41453 -524.41453 -0.60037582 -3.2319565 0.85686882 0.5739602 -524.41453 0 826000 -524.41453 -524.41453 -0.065178959 0.031353437 -0.24633996 0.01944965 -524.41453 0 826100 -524.41454 -524.41454 -0.19543848 -0.10490851 -0.35085772 -0.1305492 -524.41454 0 826113 -524.41454 -524.41454 0.056008018 0.075851854 0.042964745 0.049207455 -524.41454 0 Loop time of 0.433279 on 1 procs for 487 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.413680866 -524.414535018 -524.414535018 Force two-norm initial, final = 0.278385 0.000109213 Force max component initial, final = 0.219825 6.02983e-05 Final line search alpha, max atom move = 1 6.02983e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35447 | 0.35447 | 0.35447 | 0.0 | 81.81 Neigh | 0.032595 | 0.032595 | 0.032595 | 0.0 | 7.52 Comm | 0.012902 | 0.012902 | 0.012902 | 0.0 | 2.98 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.08 Other | | 0.0329 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 826113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826113 -524.46708 -524.46708 -120.39957 61.207188 -101.01334 -321.39257 -524.46708 0 826200 -524.46818 -524.46818 25.422581 6.9649102 59.926526 9.3763084 -524.46818 0 826300 -524.46821 -524.46821 1.6626647 1.4321289 1.348932 2.2069331 -524.46821 0 826400 -524.46821 -524.46821 0.46684801 0.76032077 0.72268341 -0.08246016 -524.46821 0 826500 -524.46821 -524.46821 -0.0024008325 -0.022315173 0.021959992 -0.0068473163 -524.46821 0 826600 -524.46821 -524.46821 0.062838633 0.091483877 0.071563394 0.025468628 -524.46821 0 826673 -524.46821 -524.46821 -1.5786722e-05 -3.3368074e-05 -6.6304052e-05 5.2311959e-05 -524.46821 0 Loop time of 0.485678 on 1 procs for 560 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 = -524.46708328 -524.46821155 -524.46821155 Force two-norm initial, final = 0.31249 2.11366e-07 Force max component initial, final = 0.255479 5.26974e-08 Final line search alpha, max atom move = 1 5.26974e-08 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40683 | 0.40683 | 0.40683 | 0.0 | 83.76 Neigh | 0.026468 | 0.026468 | 0.026468 | 0.0 | 5.45 Comm | 0.014049 | 0.014049 | 0.014049 | 0.0 | 2.89 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.01 Modify | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.09 Other | | 0.03785 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 826673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826673 -524.53093 -524.53093 -188.23336 9.9789204 -154.9776 -419.7014 -524.53093 0 826700 -524.53228 -524.53228 5.2763306 19.226472 42.423488 -45.820968 -524.53228 0 826800 -524.53242 -524.53242 -17.515371 -9.5197954 -34.24151 -8.7848085 -524.53242 0 826900 -524.53243 -524.53243 -1.7245281 -1.9012961 -2.0261798 -1.2461084 -524.53243 0 827000 -524.53243 -524.53243 -0.27909976 0.34771113 -0.46678034 -0.71823005 -524.53243 0 827100 -524.53243 -524.53243 -0.08332863 0.37716997 -0.12142639 -0.50572947 -524.53243 0 827180 -524.53243 -524.53243 -0.0030930909 -0.0015538284 -0.00067907134 -0.0070463729 -524.53243 0 Loop time of 0.451664 on 1 procs for 507 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.53092531 -524.532427546 -524.532427546 Force two-norm initial, final = 0.39691 6.13911e-06 Force max component initial, final = 0.333563 5.60016e-06 Final line search alpha, max atom move = 1 5.60016e-06 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36886 | 0.36886 | 0.36886 | 0.0 | 81.67 Neigh | 0.035124 | 0.035124 | 0.035124 | 0.0 | 7.78 Comm | 0.013447 | 0.013447 | 0.013447 | 0.0 | 2.98 Output | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.01 Modify | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.08 Other | | 0.0338 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 827180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827180 -524.60176 -524.60176 -159.60158 120.6964 -157.41618 -442.08496 -524.60176 0 827200 -524.60298 -524.60298 9.3471635 -57.197601 49.837796 35.401296 -524.60298 0 827300 -524.6032 -524.6032 -0.91378335 -6.2482432 -0.19675665 3.7036498 -524.6032 0 827400 -524.6032 -524.6032 2.484484 0.73845042 3.7811219 2.9338797 -524.6032 0 827500 -524.6032 -524.6032 -0.52889676 0.80779475 -1.7858143 -0.60867072 -524.6032 0 827600 -524.6032 -524.6032 -0.10369658 0.0070554632 -0.50661482 0.18846961 -524.6032 0 827700 -524.6032 -524.6032 -0.024353672 -0.029024121 -0.047041986 0.0030050918 -524.6032 0 827768 -524.6032 -524.6032 -0.00044558101 0.0022254026 -0.0039052394 0.00034309372 -524.6032 0 Loop time of 0.511686 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 = -524.60175638 -524.603202135 -524.603202135 Force two-norm initial, final = 0.421988 5.26757e-06 Force max component initial, final = 0.351278 3.10268e-06 Final line search alpha, max atom move = 1 3.10268e-06 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42701 | 0.42701 | 0.42701 | 0.0 | 83.45 Neigh | 0.029907 | 0.029907 | 0.029907 | 0.0 | 5.84 Comm | 0.014842 | 0.014842 | 0.014842 | 0.0 | 2.90 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00042558 | 0.00042558 | 0.00042558 | 0.0 | 0.08 Other | | 0.03943 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 827768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827768 -524.67075 -524.67075 -70.242167 304.70952 -106.66391 -408.77211 -524.67075 0 827800 -524.67174 -524.67174 9.9787956 -13.61936 16.747445 26.808302 -524.67174 0 827900 -524.67185 -524.67185 -1.2117544 -3.7563796 2.1212208 -2.0001044 -524.67185 0 828000 -524.67185 -524.67185 -0.84003124 -1.4366183 0.4168054 -1.5002808 -524.67185 0 828100 -524.67185 -524.67185 0.077556714 0.56926806 0.3106182 -0.64721612 -524.67185 0 828200 -524.67185 -524.67185 -0.31379254 -0.33447587 -0.20745645 -0.3994453 -524.67185 0 828300 -524.67185 -524.67185 -0.0090969268 -0.011130993 -0.0067810955 -0.0093786917 -524.67185 0 828400 -524.67185 -524.67185 -0.0042509233 -0.00091185219 -0.0074687523 -0.0043721653 -524.67185 0 828425 -524.67185 -524.67185 -0.00037919258 -0.00057827999 -0.00078188262 0.00022258485 -524.67185 0 Loop time of 0.56253 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 = -524.67074701 -524.671847267 -524.671847267 Force two-norm initial, final = 0.438922 8.59521e-07 Force max component initial, final = 0.324748 6.21129e-07 Final line search alpha, max atom move = 1 6.21129e-07 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47655 | 0.47655 | 0.47655 | 0.0 | 84.72 Neigh | 0.025554 | 0.025554 | 0.025554 | 0.0 | 4.54 Comm | 0.016012 | 0.016012 | 0.016012 | 0.0 | 2.85 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.02 Modify | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.09 Other | | 0.04385 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 828425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828425 -524.7285 -524.7285 -64.096539 370.1146 -63.834758 -498.56946 -524.7285 0 828500 -524.72945 -524.72945 -11.437333 -13.276647 -10.616935 -10.418416 -524.72945 0 828600 -524.72947 -524.72947 1.4968049 3.9252764 0.56420616 0.00093207627 -524.72947 0 828700 -524.72947 -524.72947 0.10029485 -1.775263 1.1132793 0.96286827 -524.72947 0 828800 -524.72947 -524.72947 0.48196572 0.34320974 0.29532737 0.80736005 -524.72947 0 828900 -524.72947 -524.72947 0.30378398 0.54917326 -0.011561317 0.37374 -524.72947 0 829000 -524.72947 -524.72947 0.17915294 0.11236366 0.17867245 0.2464227 -524.72947 0 829100 -524.72947 -524.72947 0.052406464 0.074819089 0.058911523 0.023488781 -524.72947 0 829200 -524.72947 -524.72947 -0.0003710542 -0.0001790403 -0.00020674834 -0.00072737395 -524.72947 0 829300 -524.72947 -524.72947 -2.3807134e-05 -5.0752111e-05 -1.2980486e-05 -7.6888061e-06 -524.72947 0 829322 -524.72947 -524.72947 4.8695958e-07 3.8233238e-07 -3.3008113e-07 1.4086275e-06 -524.72947 0 Loop time of 0.739731 on 1 procs for 897 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 = -524.728504583 -524.729470586 -524.729470586 Force two-norm initial, final = 0.509183 1.47072e-09 Force max component initial, final = 0.396037 1.11908e-09 Final line search alpha, max atom move = 1 1.11908e-09 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6445 | 0.6445 | 0.6445 | 0.0 | 87.13 Neigh | 0.01496 | 0.01496 | 0.01496 | 0.0 | 2.02 Comm | 0.020262 | 0.020262 | 0.020262 | 0.0 | 2.74 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.09 Other | | 0.05924 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 829322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829322 -524.76856 -524.76856 -79.342643 349.40421 -39.404383 -548.02776 -524.76856 0 829400 -524.7693 -524.7693 -3.1040949 -14.330418 3.9919879 1.0261455 -524.7693 0 829500 -524.76932 -524.76932 -1.3805299 -2.3959166 -4.2190153 2.4733422 -524.76932 0 829600 -524.76932 -524.76932 -1.1601569 1.0548978 -0.30280738 -4.2325611 -524.76932 0 829700 -524.76932 -524.76932 -0.29015236 -0.31248325 -0.75913846 0.20116464 -524.76932 0 829800 -524.76932 -524.76932 -0.17948953 -0.095871069 -0.30943174 -0.13316579 -524.76932 0 829818 -524.76932 -524.76932 -0.079205198 0.027833382 -0.038882404 -0.22656657 -524.76932 0 Loop time of 0.450465 on 1 procs for 496 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 = -524.768558222 -524.769318887 -524.769318887 Force two-norm initial, final = 0.523123 0.000188896 Force max component initial, final = 0.43527 0.000179976 Final line search alpha, max atom move = 1 0.000179976 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37175 | 0.37175 | 0.37175 | 0.0 | 82.53 Neigh | 0.032236 | 0.032236 | 0.032236 | 0.0 | 7.16 Comm | 0.013063 | 0.013063 | 0.013063 | 0.0 | 2.90 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.01 Modify | 0.00037146 | 0.00037146 | 0.00037146 | 0.0 | 0.08 Other | | 0.03298 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 829818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829818 -524.78436 -524.78436 -51.010728 269.58948 -57.317732 -365.30394 -524.78436 0 829900 -524.78459 -524.78459 1.1435619 -1.0657373 -0.92899029 5.4254134 -524.78459 0 830000 -524.7846 -524.7846 -0.3000756 0.40719054 -1.6520994 0.3446821 -524.7846 0 830100 -524.7846 -524.7846 -0.11889173 -0.46208939 0.4924976 -0.3870834 -524.7846 0 830200 -524.7846 -524.7846 0.0036450458 -0.010041219 0.021703971 -0.00072761544 -524.7846 0 830271 -524.7846 -524.7846 -0.00080019558 -0.0044149128 -0.0045230985 0.0065374245 -524.7846 0 Loop time of 0.381438 on 1 procs for 453 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 = -524.784359379 -524.784595651 -524.784595651 Force two-norm initial, final = 0.364793 7.74099e-06 Force max component initial, final = 0.290104 5.1922e-06 Final line search alpha, max atom move = 1 5.1922e-06 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32695 | 0.32695 | 0.32695 | 0.0 | 85.71 Neigh | 0.012852 | 0.012852 | 0.012852 | 0.0 | 3.37 Comm | 0.010772 | 0.010772 | 0.010772 | 0.0 | 2.82 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.01 Modify | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.09 Other | | 0.03048 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 830271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830271 -524.76867 -524.76867 -19.85211 109.85187 -112.94906 -56.459145 -524.76867 0 830300 -524.76877 -524.76877 -1.8453796 -2.9021251 -4.817832 2.1838184 -524.76877 0 830400 -524.76877 -524.76877 -0.025563758 0.41983557 0.096606098 -0.59313294 -524.76877 0 830453 -524.76877 -524.76877 -0.0008911527 -0.1599307 0.039629689 0.11762755 -524.76877 0 Loop time of 0.15096 on 1 procs for 182 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 = -524.768672186 -524.768771651 -524.768771651 Force two-norm initial, final = 0.14551 0.000165382 Force max component initial, final = 0.0896915 0.000126992 Final line search alpha, max atom move = 1 0.000126992 Iterations, force evaluations = 182 364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13145 | 0.13145 | 0.13145 | 0.0 | 87.08 Neigh | 0.0030472 | 0.0030472 | 0.0030472 | 0.0 | 2.02 Comm | 0.0041564 | 0.0041564 | 0.0041564 | 0.0 | 2.75 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.02 Modify | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.09 Other | | 0.01214 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 830453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830453 -524.71857 -524.71857 66.34382 -7.3631132 -101.9515 308.34607 -524.71857 0 830500 -524.71931 -524.71931 -18.744348 -23.230758 -25.49255 -7.5097357 -524.71931 0 830600 -524.71934 -524.71934 -0.47531706 0.75269453 -3.4233474 1.2447017 -524.71934 0 830700 -524.71934 -524.71934 0.010488856 -0.13722979 0.22330522 -0.054608861 -524.71934 0 830770 -524.71934 -524.71934 -0.0056485338 0.013785566 -0.022045447 -0.0086857198 -524.71934 0 Loop time of 0.279574 on 1 procs for 317 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.718567664 -524.719340837 -524.719340837 Force two-norm initial, final = 0.291623 2.19391e-05 Force max component initial, final = 0.244853 1.75081e-05 Final line search alpha, max atom move = 1 1.75081e-05 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22899 | 0.22899 | 0.22899 | 0.0 | 81.91 Neigh | 0.020549 | 0.020549 | 0.020549 | 0.0 | 7.35 Comm | 0.0083969 | 0.0083969 | 0.0083969 | 0.0 | 3.00 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.01 Modify | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.07 Other | | 0.0214 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 830770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830770 -524.63803 -524.63803 168.70811 -78.990883 -48.799235 633.91445 -524.63803 0 830800 -524.64 -524.64 -21.883829 30.850978 -11.3381 -85.164364 -524.64 0 830900 -524.6402 -524.6402 -5.3953018 -21.041994 -1.1887251 6.0448135 -524.6402 0 831000 -524.6402 -524.6402 -1.6405695 -5.4595361 4.9037034 -4.3658757 -524.6402 0 831100 -524.6402 -524.6402 0.79071559 0.18709621 2.788268 -0.60321742 -524.6402 0 831200 -524.6402 -524.6402 0.14645267 0.10451316 0.31033709 0.024507764 -524.6402 0 831276 -524.6402 -524.6402 0.1230022 0.10430064 0.1255358 0.13917015 -524.6402 0 Loop time of 0.441198 on 1 procs for 506 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.638034835 -524.640203448 -524.640203448 Force two-norm initial, final = 0.550928 0.000173365 Force max component initial, final = 0.503429 0.000110512 Final line search alpha, max atom move = 1 0.000110512 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3647 | 0.3647 | 0.3647 | 0.0 | 82.66 Neigh | 0.029388 | 0.029388 | 0.029388 | 0.0 | 6.66 Comm | 0.013124 | 0.013124 | 0.013124 | 0.0 | 2.97 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.01 Modify | 0.0003655 | 0.0003655 | 0.0003655 | 0.0 | 0.08 Other | | 0.03356 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 831276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831276 -524.53586 -524.53586 267.09845 -103.06524 19.414745 884.94586 -524.53586 0 831300 -524.53926 -524.53926 -27.190715 -16.711899 -10.940263 -53.919982 -524.53926 0 831400 -524.53965 -524.53965 1.8504885 -0.022324124 5.1277292 0.44606054 -524.53965 0 831500 -524.53966 -524.53966 1.2328008 1.0723394 -0.087066007 2.7131289 -524.53966 0 831600 -524.53966 -524.53966 -0.0032799765 -0.046373802 -0.0021164973 0.03865037 -524.53966 0 831628 -524.53966 -524.53966 -0.0012039419 -0.0046124721 -0.00076979524 0.0017704417 -524.53966 0 Loop time of 0.315049 on 1 procs for 352 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 = -524.535864622 -524.539658345 -524.539658345 Force two-norm initial, final = 0.758179 4.65112e-06 Force max component initial, final = 0.702929 3.66536e-06 Final line search alpha, max atom move = 1 3.66536e-06 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25467 | 0.25467 | 0.25467 | 0.0 | 80.83 Neigh | 0.026976 | 0.026976 | 0.026976 | 0.0 | 8.56 Comm | 0.0095799 | 0.0095799 | 0.0095799 | 0.0 | 3.04 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.02 Modify | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.08 Other | | 0.02352 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 831628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831628 -524.42311 -524.42311 353.24836 -69.05135 80.771306 1048.0251 -524.42311 0 831700 -524.42809 -524.42809 -57.650914 -77.392899 -57.298491 -38.261352 -524.42809 0 831800 -524.42815 -524.42815 -1.3003768 -1.8764659 1.7227902 -3.7474546 -524.42815 0 831900 -524.42815 -524.42815 -1.8539449 -4.7634886 1.4998526 -2.2981989 -524.42815 0 832000 -524.42816 -524.42816 0.82252367 0.75929739 0.86762495 0.84064867 -524.42816 0 832100 -524.42816 -524.42816 -0.19285722 -0.26570638 -0.060048723 -0.25281657 -524.42816 0 832200 -524.42816 -524.42816 -0.007270582 -0.00046576668 -0.018482827 -0.0028631524 -524.42816 0 832267 -524.42816 -524.42816 -0.018659385 -0.028972902 0.020878033 -0.047883285 -524.42816 0 Loop time of 0.540787 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 = -524.423114339 -524.428155064 -524.428155064 Force two-norm initial, final = 0.893201 4.81687e-05 Force max component initial, final = 0.832721 3.8043e-05 Final line search alpha, max atom move = 1 3.8043e-05 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46081 | 0.46081 | 0.46081 | 0.0 | 85.21 Neigh | 0.021872 | 0.021872 | 0.021872 | 0.0 | 4.04 Comm | 0.015379 | 0.015379 | 0.015379 | 0.0 | 2.84 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.01 Modify | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.09 Other | | 0.04218 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 832267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832267 -524.30991 -524.30991 411.47306 -10.713805 130.86831 1114.2647 -524.30991 0 832300 -524.31501 -524.31501 49.815028 50.357441 73.366929 25.720714 -524.31501 0 832400 -524.31537 -524.31537 9.2725646 12.418215 6.4009797 8.9984985 -524.31537 0 832500 -524.31537 -524.31537 0.51275226 -1.8560919 -1.2810718 4.6754205 -524.31537 0 832600 -524.31537 -524.31537 -0.22180864 0.058144739 -0.4600937 -0.26347697 -524.31537 0 832700 -524.31537 -524.31537 0.0003171692 -0.0066610153 0.0047506558 0.0028618671 -524.31537 0 832800 -524.31537 -524.31537 -0.00060074457 -0.00057816836 -0.00071673287 -0.00050733247 -524.31537 0 832803 -524.31537 -524.31537 -0.00012013161 -7.8414343e-05 -0.00022920398 -5.2776514e-05 -524.31537 0 Loop time of 0.473065 on 1 procs for 536 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 = -524.309910153 -524.315374147 -524.315374147 Force two-norm initial, final = 0.949672 2.12195e-07 Force max component initial, final = 0.88567 1.82251e-07 Final line search alpha, max atom move = 1 1.82251e-07 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39278 | 0.39278 | 0.39278 | 0.0 | 83.03 Neigh | 0.030015 | 0.030015 | 0.030015 | 0.0 | 6.34 Comm | 0.013779 | 0.013779 | 0.013779 | 0.0 | 2.91 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.09 Other | | 0.03601 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 832803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832803 -524.35831 -524.35831 -214.28367 -105.54594 62.045011 -599.35006 -524.35831 0 832900 -524.3595 -524.3595 -4.8337571 3.7683901 -22.047989 3.7783275 -524.3595 0 833000 -524.3595 -524.3595 -0.23690213 -0.050053641 -0.23844856 -0.42220421 -524.3595 0 833100 -524.3595 -524.3595 -0.17159734 -0.40783206 0.064746365 -0.17170633 -524.3595 0 833161 -524.3595 -524.3595 0.092885987 0.10610492 0.10302046 0.069532583 -524.3595 0 Loop time of 0.315792 on 1 procs for 358 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.358310521 -524.359499185 -524.359499185 Force two-norm initial, final = 0.503931 0.000131194 Force max component initial, final = 0.476594 8.43556e-05 Final line search alpha, max atom move = 1 8.43556e-05 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26009 | 0.26009 | 0.26009 | 0.0 | 82.36 Neigh | 0.022278 | 0.022278 | 0.022278 | 0.0 | 7.05 Comm | 0.0093408 | 0.0093408 | 0.0093408 | 0.0 | 2.96 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.01 Modify | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.09 Other | | 0.02378 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 833161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833161 -524.24756 -524.24756 358.78808 -99.002575 107.24187 1068.1249 -524.24756 0 833200 -524.25206 -524.25206 17.649627 17.279643 26.591286 9.077952 -524.25206 0 833300 -524.25243 -524.25243 1.8414925 4.5599764 1.1088825 -0.14438153 -524.25243 0 833400 -524.25243 -524.25243 3.4317674 6.1810168 4.0251286 0.089156887 -524.25243 0 833500 -524.25243 -524.25243 0.96434358 1.3309793 0.023891183 1.5381603 -524.25243 0 833600 -524.25243 -524.25243 -0.014180669 -0.074069021 -0.090848949 0.12237596 -524.25243 0 833700 -524.25243 -524.25243 0.004162553 0.0037945236 0.016041512 -0.0073483768 -524.25243 0 833742 -524.25243 -524.25243 0.0010498616 0.0048605251 -0.00025230082 -0.0014586395 -524.25243 0 Loop time of 0.539136 on 1 procs for 581 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.247558539 -524.252431131 -524.252431131 Force two-norm initial, final = 0.909436 4.05506e-06 Force max component initial, final = 0.849166 3.86594e-06 Final line search alpha, max atom move = 1 3.86594e-06 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45819 | 0.45819 | 0.45819 | 0.0 | 84.99 Neigh | 0.027326 | 0.027326 | 0.027326 | 0.0 | 5.07 Comm | 0.014414 | 0.014414 | 0.014414 | 0.0 | 2.67 Output | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.01 Modify | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.08 Other | | 0.03869 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 71 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 833742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833742 -524.14735 -524.14735 213.2347 -258.64857 -1.0639036 899.41656 -524.14735 0 833800 -524.15072 -524.15072 60.471996 -32.294138 1.0235011 212.68663 -524.15072 0 833900 -524.1508 -524.1508 0.87867074 1.0705166 1.3640359 0.20145979 -524.1508 0 834000 -524.1508 -524.1508 0.5325292 0.095520805 -0.73671996 2.2387868 -524.1508 0 834100 -524.1508 -524.1508 0.033071282 -0.31856278 1.0344847 -0.61670809 -524.1508 0 834195 -524.1508 -524.1508 -0.00054414283 -0.00056703551 -0.00031100264 -0.00075439035 -524.1508 0 Loop time of 0.401232 on 1 procs for 453 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.147346525 -524.150799133 -524.150799133 Force two-norm initial, final = 0.789039 8.21629e-06 Force max component initial, final = 0.715315 1.80752e-06 Final line search alpha, max atom move = 1 1.80752e-06 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33416 | 0.33416 | 0.33416 | 0.0 | 83.28 Neigh | 0.02485 | 0.02485 | 0.02485 | 0.0 | 6.19 Comm | 0.011559 | 0.011559 | 0.011559 | 0.0 | 2.88 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.09 Other | | 0.03025 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 834195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834195 -524.05569 -524.05569 168.63739 -200.40871 -79.898854 786.21973 -524.05569 0 834200 -524.05747 -524.05747 28.654153 35.004393 37.52775 13.430317 -524.05747 0 834300 -524.05837 -524.05837 49.657265 33.205742 41.857756 73.908297 -524.05837 0 834400 -524.05843 -524.05843 4.0051833 11.922496 13.692059 -13.599004 -524.05843 0 834500 -524.05843 -524.05843 -0.089987093 -0.22937934 -0.16928812 0.12870618 -524.05843 0 834600 -524.05843 -524.05843 -0.010479164 0.124419 -0.038545267 -0.11731123 -524.05843 0 834700 -524.05843 -524.05843 -0.0085565005 0.0044891365 -0.022493086 -0.007665552 -524.05843 0 834800 -524.05843 -524.05843 -0.00011884572 -0.00010328697 -0.00014568863 -0.00010756157 -524.05843 0 834900 -524.05843 -524.05843 -1.4761397e-09 -6.5272325e-08 1.0195863e-07 -4.1114725e-08 -524.05843 0 834906 -524.05843 -524.05843 -4.5950318e-06 -3.2682378e-06 -5.9271587e-06 -4.5896989e-06 -524.05843 0 Loop time of 0.65516 on 1 procs for 711 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.055694446 -524.058433587 -524.058433587 Force two-norm initial, final = 0.688206 6.52758e-09 Force max component initial, final = 0.625449 4.71636e-09 Final line search alpha, max atom move = 1 4.71636e-09 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52379 | 0.52379 | 0.52379 | 0.0 | 79.95 Neigh | 0.062609 | 0.062609 | 0.062609 | 0.0 | 9.56 Comm | 0.019981 | 0.019981 | 0.019981 | 0.0 | 3.05 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.08 Other | | 0.04815 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 160 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 : 834906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834906 -523.97927 -523.97927 190.34765 -24.22247 -109.73464 705.00006 -523.97927 0 835000 -523.98144 -523.98144 38.564848 33.310398 47.195394 35.188753 -523.98144 0 835100 -523.98146 -523.98146 0.83475184 0.33855217 1.1830012 0.98270215 -523.98146 0 835200 -523.98146 -523.98146 -0.031184628 -0.016063208 -0.049599023 -0.027891655 -523.98146 0 835271 -523.98146 -523.98146 1.1378458e-05 -1.2156202e-05 3.9129439e-05 7.1621358e-06 -523.98146 0 Loop time of 0.331371 on 1 procs for 365 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.979266189 -523.981464862 -523.981464862 Force two-norm initial, final = 0.60245 5.79188e-07 Force max component initial, final = 0.560971 1.43861e-07 Final line search alpha, max atom move = 1 1.43861e-07 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26824 | 0.26824 | 0.26824 | 0.0 | 80.95 Neigh | 0.028168 | 0.028168 | 0.028168 | 0.0 | 8.50 Comm | 0.010002 | 0.010002 | 0.010002 | 0.0 | 3.02 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.01 Modify | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.08 Other | | 0.02466 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 835271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835271 -523.92329 -523.92329 228.82519 174.67074 -105.29052 617.09536 -523.92329 0 835300 -523.92475 -523.92475 -12.700547 -19.54331 19.829803 -38.388134 -523.92475 0 835400 -523.92495 -523.92495 -6.3945612 -1.8979969 -8.967495 -8.3181916 -523.92495 0 835500 -523.92495 -523.92495 0.0022940055 0.20949542 -0.14583908 -0.056774322 -523.92495 0 835600 -523.92495 -523.92495 -0.010225268 0.014818216 -0.035367993 -0.010126025 -523.92495 0 835700 -523.92495 -523.92495 8.6442265e-05 0.00011046055 7.6538615e-05 7.232763e-05 -523.92495 0 835800 -523.92495 -523.92495 -1.5921475e-07 -1.492162e-07 -1.6040173e-07 -1.680263e-07 -523.92495 0 835802 -523.92495 -523.92495 7.9542489e-09 -7.4917446e-08 7.5869569e-08 2.2910624e-08 -523.92495 0 Loop time of 0.459529 on 1 procs for 531 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 = -523.923287242 -523.924952052 -523.924952052 Force two-norm initial, final = 0.54381 9.4771e-11 Force max component initial, final = 0.49115 6.0406e-11 Final line search alpha, max atom move = 1 6.0406e-11 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38969 | 0.38969 | 0.38969 | 0.0 | 84.80 Neigh | 0.021296 | 0.021296 | 0.021296 | 0.0 | 4.63 Comm | 0.012866 | 0.012866 | 0.012866 | 0.0 | 2.80 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.09 Other | | 0.03519 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 55 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 835802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835802 -523.88919 -523.88919 169.70647 138.57615 -84.364964 454.90824 -523.88919 0 835900 -523.89005 -523.89005 -4.4299806 -9.4790587 5.9236239 -9.734507 -523.89005 0 836000 -523.89005 -523.89005 0.11325594 0.23275099 0.34318067 -0.23616383 -523.89005 0 836073 -523.89005 -523.89005 0.011737997 0.011364809 0.014428597 0.0094205867 -523.89005 0 Loop time of 0.246827 on 1 procs for 271 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 = -523.88919288 -523.890049997 -523.890049997 Force two-norm initial, final = 0.401365 1.85245e-05 Force max component initial, final = 0.362162 1.14899e-05 Final line search alpha, max atom move = 1 1.14899e-05 Iterations, force evaluations = 271 542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20011 | 0.20011 | 0.20011 | 0.0 | 81.07 Neigh | 0.020864 | 0.020864 | 0.020864 | 0.0 | 8.45 Comm | 0.0074658 | 0.0074658 | 0.0074658 | 0.0 | 3.02 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.01 Modify | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.09 Other | | 0.01814 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 836073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836073 -523.872 -523.872 49.417256 -50.043403 -56.923559 255.21873 -523.872 0 836100 -523.87219 -523.87219 12.070029 41.829792 -20.35567 14.735964 -523.87219 0 836200 -523.87223 -523.87223 0.13323456 0.659364 -3.491046 3.2313857 -523.87223 0 836300 -523.87223 -523.87223 -0.37050984 -0.40351802 0.037478535 -0.74549003 -523.87223 0 836400 -523.87223 -523.87223 0.034695986 0.094431592 -0.017820615 0.027476982 -523.87223 0 836450 -523.87223 -523.87223 -0.029984002 -0.040717239 -0.020023097 -0.029211671 -523.87223 0 Loop time of 0.330262 on 1 procs for 377 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 = -523.871999221 -523.872227293 -523.872227293 Force two-norm initial, final = 0.218644 5.13642e-05 Force max component initial, final = 0.203226 3.24257e-05 Final line search alpha, max atom move = 1 3.24257e-05 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27806 | 0.27806 | 0.27806 | 0.0 | 84.19 Neigh | 0.017103 | 0.017103 | 0.017103 | 0.0 | 5.18 Comm | 0.0095081 | 0.0095081 | 0.0095081 | 0.0 | 2.88 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.02 Modify | 0.00032043 | 0.00032043 | 0.00032043 | 0.0 | 0.10 Other | | 0.02522 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 836450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836450 -523.86936 -523.86936 44.153942 18.071724 -22.437137 136.82724 -523.86936 0 836500 -523.8694 -523.8694 -0.58302544 0.29973618 -0.31180533 -1.7370072 -523.8694 0 836600 -523.8694 -523.8694 -0.16281905 2.2333896 -2.5306359 -0.19121089 -523.8694 0 836700 -523.8694 -523.8694 0.93785715 -0.25777198 1.1208932 1.9504502 -523.8694 0 836800 -523.8694 -523.8694 -0.58060427 -0.20837345 -0.8569477 -0.67649167 -523.8694 0 836887 -523.8694 -523.8694 0.0017455809 0.00030216599 0.014476578 -0.0095420014 -523.8694 0 Loop time of 0.369787 on 1 procs for 437 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 = -523.869364119 -523.869403225 -523.869403225 Force two-norm initial, final = 0.112304 1.52593e-05 Force max component initial, final = 0.108963 1.15292e-05 Final line search alpha, max atom move = 1 1.15292e-05 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32375 | 0.32375 | 0.32375 | 0.0 | 87.55 Neigh | 0.0069919 | 0.0069919 | 0.0069919 | 0.0 | 1.89 Comm | 0.0098546 | 0.0098546 | 0.0098546 | 0.0 | 2.66 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.01 Modify | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.09 Other | | 0.02883 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 836887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836887 -523.88161 -523.88161 47.309125 104.22232 13.771586 23.933468 -523.88161 0 836900 -523.88164 -523.88164 2.8738207 1.1724339 1.3831938 6.0658345 -523.88164 0 837000 -523.88164 -523.88164 -0.0034302113 -0.0030308065 -0.0067092783 -0.00055054918 -523.88164 0 837100 -523.88164 -523.88164 -0.00012124122 -0.00022876466 -0.00010829374 -2.6665262e-05 -523.88164 0 837127 -523.88164 -523.88164 0.00028618971 0.00054143925 -5.5176515e-05 0.0003723064 -523.88164 0 Loop time of 0.203583 on 1 procs for 240 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.881613344 -523.881639066 -523.881639066 Force two-norm initial, final = 0.0905062 5.29981e-07 Force max component initial, final = 0.0830018 4.31191e-07 Final line search alpha, max atom move = 1 4.31191e-07 Iterations, force evaluations = 240 480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17966 | 0.17966 | 0.17966 | 0.0 | 88.25 Neigh | 0.0023143 | 0.0023143 | 0.0023143 | 0.0 | 1.14 Comm | 0.0053215 | 0.0053215 | 0.0053215 | 0.0 | 2.61 Output | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.02 Modify | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.09 Other | | 0.01607 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 837127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837127 -523.90974 -523.90974 -33.755185 6.308576 45.612996 -153.18713 -523.90974 0 837200 -523.91005 -523.91005 -10.149871 -16.205413 -8.3059683 -5.9382318 -523.91005 0 837300 -523.91005 -523.91005 -0.33774223 -0.35247802 -0.33222093 -0.32852775 -523.91005 0 837400 -523.91005 -523.91005 -0.10930139 -0.040507189 -0.13207296 -0.15532402 -523.91005 0 837500 -523.91005 -523.91005 0.70499633 0.63907229 0.70917898 0.76673773 -523.91005 0 837595 -523.91005 -523.91005 0.020922105 0.044926397 -0.028709363 0.04654928 -523.91005 0 Loop time of 0.399893 on 1 procs for 468 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.909739074 -523.910052331 -523.910052331 Force two-norm initial, final = 0.150107 5.67365e-05 Force max component initial, final = 0.121999 3.70722e-05 Final line search alpha, max atom move = 1 3.70722e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34678 | 0.34678 | 0.34678 | 0.0 | 86.72 Neigh | 0.010971 | 0.010971 | 0.010971 | 0.0 | 2.74 Comm | 0.010766 | 0.010766 | 0.010766 | 0.0 | 2.69 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.01 Modify | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.09 Other | | 0.03097 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 837595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837595 -523.95829 -523.95829 -149.2645 -145.60513 67.847664 -370.03604 -523.95829 0 837600 -523.95895 -523.95895 26.127673 114.84798 147.64932 -184.11428 -523.95895 0 837700 -523.9594 -523.9594 -19.659712 -24.637174 -17.082397 -17.259566 -523.9594 0 837800 -523.9594 -523.9594 0.10370156 -0.092341205 0.57280918 -0.16936331 -523.9594 0 837900 -523.9594 -523.9594 0.092606158 0.06831035 0.35183483 -0.14232671 -523.9594 0 838000 -523.9594 -523.9594 0.14663463 0.18078171 0.13129039 0.12783177 -523.9594 0 838033 -523.9594 -523.9594 -0.001989884 -0.0065377183 0.0028382956 -0.0022702293 -523.9594 0 Loop time of 0.38794 on 1 procs for 438 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.958290723 -523.959404641 -523.959404641 Force two-norm initial, final = 0.349195 6.8579e-06 Force max component initial, final = 0.294668 5.20527e-06 Final line search alpha, max atom move = 1 5.20527e-06 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32486 | 0.32486 | 0.32486 | 0.0 | 83.74 Neigh | 0.022041 | 0.022041 | 0.022041 | 0.0 | 5.68 Comm | 0.011138 | 0.011138 | 0.011138 | 0.0 | 2.87 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.02 Modify | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.08 Other | | 0.02953 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 838033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838033 -524.02879 -524.02879 -149.85688 -10.846951 73.218476 -511.94218 -524.02879 0 838100 -524.03048 -524.03048 -30.259688 -51.015964 -10.508188 -29.254913 -524.03048 0 838200 -524.0306 -524.0306 -0.51843225 -2.6680322 0.43998438 0.67275108 -524.0306 0 838300 -524.0306 -524.0306 0.079753313 0.13346619 0.042209786 0.063583969 -524.0306 0 838400 -524.0306 -524.0306 0.00011815278 0.00041348795 0.001593982 -0.0016530116 -524.0306 0 838489 -524.0306 -524.0306 -1.1816161e-05 -1.2706464e-05 -1.2476239e-05 -1.026578e-05 -524.0306 0 Loop time of 0.411784 on 1 procs for 456 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 = -524.028792451 -524.030600169 -524.030600169 Force two-norm initial, final = 0.446889 1.77232e-08 Force max component initial, final = 0.407574 1.01135e-08 Final line search alpha, max atom move = 1 1.01135e-08 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34023 | 0.34023 | 0.34023 | 0.0 | 82.62 Neigh | 0.02829 | 0.02829 | 0.02829 | 0.0 | 6.87 Comm | 0.012004 | 0.012004 | 0.012004 | 0.0 | 2.92 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.08 Other | | 0.03086 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 838489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838489 -524.11703 -524.11703 -144.73553 163.79113 44.286213 -642.28393 -524.11703 0 838500 -524.11871 -524.11871 273.85316 414.10421 120.57221 286.88305 -524.11871 0 838600 -524.11946 -524.11946 22.890894 37.361885 22.093232 9.2175636 -524.11946 0 838700 -524.1195 -524.1195 -2.4520945 -8.8010362 17.949505 -16.504753 -524.1195 0 838800 -524.1195 -524.1195 -0.24861531 0.17414964 -0.65099265 -0.26900292 -524.1195 0 838900 -524.1195 -524.1195 0.065039964 0.089910545 -0.078412617 0.18362196 -524.1195 0 839000 -524.1195 -524.1195 0.0037353012 0.0044869542 0.0068292901 -0.00011034082 -524.1195 0 839100 -524.1195 -524.1195 0.00015028194 0.00115286 -0.00051642409 -0.00018559012 -524.1195 0 839200 -524.1195 -524.1195 5.7319998e-05 1.8031181e-05 1.5797042e-05 0.00013813177 -524.1195 0 839239 -524.1195 -524.1195 9.4272134e-08 2.9382272e-06 -2.2826403e-06 -3.7277048e-07 -524.1195 0 Loop time of 0.6596 on 1 procs for 750 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 = -524.117029698 -524.11949783 -524.11949783 Force two-norm initial, final = 0.566798 3.65042e-09 Force max component initial, final = 0.511206 2.33781e-09 Final line search alpha, max atom move = 1 2.33781e-09 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55559 | 0.55559 | 0.55559 | 0.0 | 84.23 Neigh | 0.035019 | 0.035019 | 0.035019 | 0.0 | 5.31 Comm | 0.018628 | 0.018628 | 0.018628 | 0.0 | 2.82 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.09 Other | | 0.04968 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 839239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839239 -524.21693 -524.21693 -184.94966 252.17718 -17.624943 -789.40122 -524.21693 0 839300 -524.22007 -524.22007 -49.240315 -38.769863 -31.119831 -77.831251 -524.22007 0 839400 -524.22016 -524.22016 -0.24656112 6.469263 1.2094309 -8.4183773 -524.22016 0 839500 -524.22016 -524.22016 -0.19917518 -0.64172923 -0.26730895 0.31151264 -524.22016 0 839600 -524.22016 -524.22016 -0.01258805 0.12528037 -0.2469047 0.083860189 -524.22016 0 839645 -524.22016 -524.22016 -0.019114457 -0.02868587 -0.011650094 -0.017007405 -524.22016 0 Loop time of 0.365565 on 1 procs for 406 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 = -524.21692977 -524.220158247 -524.220158247 Force two-norm initial, final = 0.7002 2.90354e-05 Force max component initial, final = 0.628133 2.28163e-05 Final line search alpha, max atom move = 1 2.28163e-05 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30184 | 0.30184 | 0.30184 | 0.0 | 82.57 Neigh | 0.025659 | 0.025659 | 0.025659 | 0.0 | 7.02 Comm | 0.010596 | 0.010596 | 0.010596 | 0.0 | 2.90 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.01 Modify | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.08 Other | | 0.02712 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 839645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839645 -524.32302 -524.32302 -305.48521 147.55181 -99.447274 -964.56016 -524.32302 0 839700 -524.327 -524.327 -8.4988296 -126.1366 52.700445 47.939665 -524.327 0 839800 -524.32728 -524.32728 2.5558896 1.7874581 -0.79141967 6.6716305 -524.32728 0 839900 -524.32728 -524.32728 -0.69656565 -0.69533255 1.3598429 -2.7542073 -524.32728 0 840000 -524.32728 -524.32728 0.0024384707 0.0024241434 0.0012777036 0.003613565 -524.32728 0 840063 -524.32728 -524.32728 0.001986609 0.002602179 0.003001973 0.00035567496 -524.32728 0 Loop time of 0.375671 on 1 procs for 418 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.323023298 -524.327278564 -524.327278564 Force two-norm initial, final = 0.82577 3.18378e-06 Force max component initial, final = 0.767295 2.38731e-06 Final line search alpha, max atom move = 1 2.38731e-06 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30765 | 0.30765 | 0.30765 | 0.0 | 81.89 Neigh | 0.028784 | 0.028784 | 0.028784 | 0.0 | 7.66 Comm | 0.011124 | 0.011124 | 0.011124 | 0.0 | 2.96 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.08 Other | | 0.02776 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 840063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840063 -524.43369 -524.43369 -436.0461 -22.001484 -150.90507 -1135.2317 -524.43369 0 840100 -524.43864 -524.43864 -28.2524 98.312428 -66.956355 -116.11327 -524.43864 0 840200 -524.43908 -524.43908 -1.1836772 -0.72748143 -0.31401081 -2.5095393 -524.43908 0 840300 -524.43908 -524.43908 -0.67174718 -2.2062437 0.80031079 -0.60930867 -524.43908 0 840400 -524.43908 -524.43908 -0.010053639 -0.50487881 0.65272632 -0.17800842 -524.43908 0 840500 -524.43908 -524.43908 0.11539926 0.11338137 0.24030884 -0.0074924388 -524.43908 0 840600 -524.43908 -524.43908 0.15854564 0.10881042 0.32752919 0.039297302 -524.43908 0 840700 -524.43908 -524.43908 0.026517732 0.050659943 0.0021829952 0.026710257 -524.43908 0 840705 -524.43908 -524.43908 -0.049754803 -0.042716816 -0.067465446 -0.039082148 -524.43908 0 Loop time of 0.562814 on 1 procs for 642 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.433686876 -524.439083396 -524.439083396 Force two-norm initial, final = 0.958285 9.07729e-05 Force max component initial, final = 0.902753 5.36276e-05 Final line search alpha, max atom move = 1 5.36276e-05 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47536 | 0.47536 | 0.47536 | 0.0 | 84.46 Neigh | 0.028276 | 0.028276 | 0.028276 | 0.0 | 5.02 Comm | 0.015853 | 0.015853 | 0.015853 | 0.0 | 2.82 Output | 8.75e-05 | 8.75e-05 | 8.75e-05 | 0.0 | 0.02 Modify | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.08 Other | | 0.04278 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 840705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840705 -524.54647 -524.54647 -519.61069 -51.352307 -116.33342 -1391.1463 -524.54647 0 840800 -524.55303 -524.55303 21.454237 50.660523 3.0753065 10.626882 -524.55303 0 840900 -524.55305 -524.55305 -4.5763552 -7.9820335 -6.7684111 1.0213791 -524.55305 0 841000 -524.55305 -524.55305 -0.8665117 -1.2715357 -5.8088823 4.4808829 -524.55305 0 841100 -524.55305 -524.55305 0.6212721 0.15750103 1.4626664 0.24364885 -524.55305 0 841200 -524.55305 -524.55305 0.38354357 0.52330638 0.041594607 0.58572974 -524.55305 0 841300 -524.55305 -524.55305 0.67491879 0.411755 0.9856528 0.62734857 -524.55305 0 841400 -524.55305 -524.55305 0.31229612 0.61626767 0.035110622 0.28551008 -524.55305 0 841446 -524.55305 -524.55305 0.043414795 0.041606747 0.040314161 0.048323476 -524.55305 0 Loop time of 0.658763 on 1 procs for 741 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.54646843 -524.553052976 -524.553052976 Force two-norm initial, final = 1.15207 0.000110002 Force max component initial, final = 1.10576 3.84145e-05 Final line search alpha, max atom move = 1 3.84145e-05 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54796 | 0.54796 | 0.54796 | 0.0 | 83.18 Neigh | 0.042004 | 0.042004 | 0.042004 | 0.0 | 6.38 Comm | 0.019011 | 0.019011 | 0.019011 | 0.0 | 2.89 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.01 Modify | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.08 Other | | 0.04918 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 110 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 841446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841446 -524.65639 -524.65639 -496.98633 -17.003305 -52.003984 -1421.9517 -524.65639 0 841500 -524.66215 -524.66215 -10.657631 -235.64976 2.3876129 201.28925 -524.66215 0 841600 -524.66246 -524.66246 -1.3932181 1.7471212 -5.8725981 -0.05417747 -524.66246 0 841700 -524.66247 -524.66247 -2.0052745 0.79469122 -4.240686 -2.5698287 -524.66247 0 841800 -524.66247 -524.66247 0.030788834 0.21038508 -0.13163369 0.013615118 -524.66247 0 841900 -524.66247 -524.66247 -0.067137793 -0.084796633 -0.034406897 -0.082209848 -524.66247 0 841994 -524.66247 -524.66247 -0.004741547 -0.015753144 -0.010007325 0.011535828 -524.66247 0 Loop time of 0.485102 on 1 procs for 548 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.656386025 -524.662467071 -524.662467071 Force two-norm initial, final = 1.1663 3.37955e-05 Force max component initial, final = 1.12969 1.25081e-05 Final line search alpha, max atom move = 1 1.25081e-05 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4069 | 0.4069 | 0.4069 | 0.0 | 83.88 Neigh | 0.027441 | 0.027441 | 0.027441 | 0.0 | 5.66 Comm | 0.013863 | 0.013863 | 0.013863 | 0.0 | 2.86 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.08 Other | | 0.03645 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 841994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841994 -524.751 -524.751 -379.43301 2.2965355 17.683525 -1158.2791 -524.751 0 842000 -524.75309 -524.75309 78.727355 85.497016 97.686865 52.998183 -524.75309 0 842100 -524.75468 -524.75468 -8.1683567 -1.7589982 -6.6575688 -16.088503 -524.75468 0 842200 -524.75471 -524.75471 2.8988371 7.7602694 -2.4819168 3.4181586 -524.75471 0 842300 -524.75471 -524.75471 0.81762545 2.5871236 -0.85240005 0.71815281 -524.75471 0 842400 -524.75471 -524.75471 0.93972255 1.3044943 0.44412951 1.0705438 -524.75471 0 842500 -524.75471 -524.75471 0.0093939701 0.0028005809 0.042111602 -0.016730273 -524.75471 0 842547 -524.75471 -524.75471 -0.00048856305 0.0016771691 -0.0015644193 -0.001578439 -524.75471 0 Loop time of 0.50024 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 = -524.750996018 -524.7547105 -524.7547105 Force two-norm initial, final = 0.948642 3.74368e-06 Force max component initial, final = 0.919796 1.33128e-06 Final line search alpha, max atom move = 1 1.33128e-06 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40876 | 0.40876 | 0.40876 | 0.0 | 81.71 Neigh | 0.038747 | 0.038747 | 0.038747 | 0.0 | 7.75 Comm | 0.014844 | 0.014844 | 0.014844 | 0.0 | 2.97 Output | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.01 Modify | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.08 Other | | 0.03743 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 100 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 842547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842547 -524.81611 -524.81611 -245.54067 -40.696877 86.412691 -782.33783 -524.81611 0 842600 -524.8176 -524.8176 -9.9963811 -26.6336 13.997021 -17.352564 -524.8176 0 842700 -524.81769 -524.81769 2.5596889 0.20260152 2.0316653 5.4447998 -524.81769 0 842800 -524.81769 -524.81769 -1.9719808 -0.26329389 -3.8383054 -1.8143431 -524.81769 0 842900 -524.81769 -524.81769 -0.56158217 3.7556544 -6.9050397 1.4646388 -524.81769 0 843000 -524.81769 -524.81769 -0.03868166 -0.046493613 -0.0063850373 -0.063166329 -524.81769 0 843100 -524.81769 -524.81769 -9.678959e-05 -0.00010171485 1.9208184e-05 -0.0002078621 -524.81769 0 843200 -524.81769 -524.81769 -2.992246e-06 -2.9740606e-06 2.0128017e-06 -8.0154792e-06 -524.81769 0 843286 -524.81769 -524.81769 -2.0221439e-08 -7.1059683e-08 2.2434068e-08 -1.2038701e-08 -524.81769 0 Loop time of 0.639112 on 1 procs for 739 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.816109263 -524.817693244 -524.817693244 Force two-norm initial, final = 0.644726 7.08427e-11 Force max component initial, final = 0.621065 5.63977e-11 Final line search alpha, max atom move = 1 5.63977e-11 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54644 | 0.54644 | 0.54644 | 0.0 | 85.50 Neigh | 0.0244 | 0.0244 | 0.0244 | 0.0 | 3.82 Comm | 0.017818 | 0.017818 | 0.017818 | 0.0 | 2.79 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.01 Modify | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.09 Other | | 0.04981 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 63 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 843286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843286 -524.84356 -524.84356 -125.01839 -134.1384 145.72034 -386.63711 -524.84356 0 843300 -524.84384 -524.84384 -41.123394 -0.73915804 -115.32117 -7.3098591 -524.84384 0 843400 -524.84391 -524.84391 1.7350872 3.8382436 -2.5976878 3.9647058 -524.84391 0 843500 -524.84391 -524.84391 0.025502299 -0.15529943 -0.16705486 0.39886119 -524.84391 0 843600 -524.84391 -524.84391 0.02718411 0.0012402866 0.078688789 0.0016232531 -524.84391 0 843669 -524.84391 -524.84391 0.021020015 -0.00017306709 0.0027870425 0.060446069 -524.84391 0 Loop time of 0.3299 on 1 procs for 383 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 = -524.84356429 -524.843906289 -524.843906289 Force two-norm initial, final = 0.351775 4.92874e-05 Force max component initial, final = 0.306878 4.79791e-05 Final line search alpha, max atom move = 1 4.79791e-05 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2828 | 0.2828 | 0.2828 | 0.0 | 85.72 Neigh | 0.012315 | 0.012315 | 0.012315 | 0.0 | 3.73 Comm | 0.0091319 | 0.0091319 | 0.0091319 | 0.0 | 2.77 Output | 4.6492e-05 | 4.6492e-05 | 4.6492e-05 | 0.0 | 0.01 Modify | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.08 Other | | 0.02533 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 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 : 843669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843669 -524.83194 -524.83194 -69.657259 -303.2298 130.50805 -36.250023 -524.83194 0 843700 -524.83196 -524.83196 0.74037639 0.82823358 0.74911308 0.64378251 -524.83196 0 843800 -524.83196 -524.83196 0.084125728 0.060090463 0.11158141 0.08070531 -524.83196 0 843842 -524.83196 -524.83196 0.00016362113 6.3996116e-06 -0.00087992132 0.0013643851 -524.83196 0 Loop time of 0.146314 on 1 procs for 173 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 = -524.831940364 -524.831964071 -524.831964071 Force two-norm initial, final = 0.263861 3.22567e-06 Force max component initial, final = 0.240656 1.08279e-06 Final line search alpha, max atom move = 1 1.08279e-06 Iterations, force evaluations = 173 346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12914 | 0.12914 | 0.12914 | 0.0 | 88.26 Neigh | 0.0015583 | 0.0015583 | 0.0015583 | 0.0 | 1.07 Comm | 0.0038636 | 0.0038636 | 0.0038636 | 0.0 | 2.64 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.02 Modify | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.09 Other | | 0.0116 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 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 : 843842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843842 -524.7865 -524.7865 -37.532502 -460.01191 80.190786 267.22361 -524.7865 0 843900 -524.78682 -524.78682 -0.20311891 0.65803796 -2.7484589 1.4810642 -524.78682 0 844000 -524.78683 -524.78683 0.1810318 0.46931669 -2.0251554 2.0989341 -524.78683 0 844100 -524.78683 -524.78683 0.0044179487 -0.071523116 0.00068693602 0.084090027 -524.78683 0 844200 -524.78683 -524.78683 0.032558552 0.003483506 -0.036923689 0.13111584 -524.78683 0 844252 -524.78683 -524.78683 -4.746439e-05 0.00046414262 -0.00027526826 -0.00033126753 -524.78683 0 Loop time of 0.352871 on 1 procs for 410 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 = -524.786500547 -524.786826452 -524.786826452 Force two-norm initial, final = 0.434337 1.24819e-06 Force max component initial, final = 0.365071 3.68422e-07 Final line search alpha, max atom move = 1 3.68422e-07 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3045 | 0.3045 | 0.3045 | 0.0 | 86.29 Neigh | 0.011088 | 0.011088 | 0.011088 | 0.0 | 3.14 Comm | 0.0096405 | 0.0096405 | 0.0096405 | 0.0 | 2.73 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.01 Modify | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.08 Other | | 0.0273 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 844252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844252 -524.7155 -524.7155 52.754897 -482.86095 90.269507 550.85613 -524.7155 0 844300 -524.71654 -524.71654 -12.302403 -17.859669 9.1788432 -28.226385 -524.71654 0 844400 -524.71658 -524.71658 -0.81875404 1.7051622 -2.6165454 -1.5448789 -524.71658 0 844500 -524.71658 -524.71658 1.9091205 0.46584001 1.0645954 4.1969261 -524.71658 0 844600 -524.71658 -524.71658 -0.09547662 -1.0291271 1.003049 -0.26035173 -524.71658 0 844700 -524.71658 -524.71658 0.0072617964 0.0067835128 0.0080771484 0.006924728 -524.71658 0 844734 -524.71658 -524.71658 0.0091945863 0.0089112655 0.010109634 0.008562859 -524.71658 0 Loop time of 0.42824 on 1 procs for 482 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.71550126 -524.716579005 -524.716579005 Force two-norm initial, final = 0.603499 1.56703e-05 Force max component initial, final = 0.437166 8.02311e-06 Final line search alpha, max atom move = 1 8.02311e-06 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35493 | 0.35493 | 0.35493 | 0.0 | 82.88 Neigh | 0.028457 | 0.028457 | 0.028457 | 0.0 | 6.65 Comm | 0.012496 | 0.012496 | 0.012496 | 0.0 | 2.92 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.00034451 | 0.00034451 | 0.00034451 | 0.0 | 0.08 Other | | 0.03196 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 74 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 844734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844734 -524.62899 -524.62899 178.21778 -385.552 134.4201 785.78524 -524.62899 0 844800 -524.63103 -524.63103 -1.8825256 46.631679 -5.0402715 -47.238984 -524.63103 0 844900 -524.63106 -524.63106 -4.0496167 -4.1264273 -5.861682 -2.1607408 -524.63106 0 845000 -524.63106 -524.63106 -0.091117304 -0.31823755 0.11744392 -0.072558283 -524.63106 0 845100 -524.63106 -524.63106 -0.0057096011 0.011636382 0.029940914 -0.058706099 -524.63106 0 845200 -524.63106 -524.63106 -3.2381915e-05 -0.00016066202 -9.0191394e-06 7.2535419e-05 -524.63106 0 845300 -524.63106 -524.63106 -2.9748608e-08 -2.8406924e-08 -3.0958525e-08 -2.9880374e-08 -524.63106 0 845312 -524.63106 -524.63106 -4.7561308e-09 -3.9241405e-09 -7.497056e-10 -9.5945463e-09 -524.63106 0 Loop time of 0.503944 on 1 procs for 578 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.628992764 -524.63105665 -524.63105665 Force two-norm initial, final = 0.730594 1.60803e-11 Force max component initial, final = 0.623654 7.61395e-12 Final line search alpha, max atom move = 1 7.61395e-12 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42672 | 0.42672 | 0.42672 | 0.0 | 84.68 Neigh | 0.024029 | 0.024029 | 0.024029 | 0.0 | 4.77 Comm | 0.014211 | 0.014211 | 0.014211 | 0.0 | 2.82 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.08 Other | | 0.03852 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 845312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845312 -524.5384 -524.5384 311.57174 -202.20087 179.66786 957.24822 -524.5384 0 845400 -524.5414 -524.5414 0.22380036 -0.22996047 3.9573394 -3.0559779 -524.5414 0 845500 -524.54141 -524.54141 -1.5858967 -0.023693316 -3.6316628 -1.102334 -524.54141 0 845600 -524.54141 -524.54141 -1.3073196 0.18771507 -1.0886183 -3.0210556 -524.54141 0 845700 -524.54141 -524.54141 0.51536996 0.7350907 0.58435564 0.22666353 -524.54141 0 845800 -524.54141 -524.54141 0.049474943 0.35024363 -0.64146435 0.43964556 -524.54141 0 845900 -524.54141 -524.54141 0.057384553 0.10235338 0.039118954 0.030681329 -524.54141 0 846000 -524.54141 -524.54141 0.014332725 0.0078371094 0.022926926 0.012234139 -524.54141 0 846100 -524.54141 -524.54141 -9.8381028e-07 6.241538e-06 4.2812705e-05 -5.2005673e-05 -524.54141 0 846133 -524.54141 -524.54141 4.1145068e-06 8.1628498e-06 2.4473447e-06 1.7333259e-06 -524.54141 0 Loop time of 0.695286 on 1 procs for 821 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.53840076 -524.541409165 -524.541409165 Force two-norm initial, final = 0.824054 9.54211e-09 Force max component initial, final = 0.75987 6.48234e-09 Final line search alpha, max atom move = 1 6.48234e-09 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60304 | 0.60304 | 0.60304 | 0.0 | 86.73 Neigh | 0.01853 | 0.01853 | 0.01853 | 0.0 | 2.67 Comm | 0.018883 | 0.018883 | 0.018883 | 0.0 | 2.72 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00063229 | 0.00063229 | 0.00063229 | 0.0 | 0.09 Other | | 0.05411 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 846133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846133 -524.45459 -524.45459 397.03616 -45.159151 194.56047 1041.7072 -524.45459 0 846200 -524.45799 -524.45799 69.688773 105.06198 56.297893 47.706446 -524.45799 0 846300 -524.45808 -524.45808 0.51478288 -0.70837611 3.8749105 -1.6221858 -524.45808 0 846400 -524.45808 -524.45808 -0.11465872 -0.06983743 -0.16297608 -0.11116266 -524.45808 0 846500 -524.45808 -524.45808 -0.00050190793 -0.0063695505 -0.0067692956 0.011633122 -524.45808 0 846600 -524.45808 -524.45808 -7.0805188e-06 9.7597955e-05 4.640976e-05 -0.00016524927 -524.45808 0 846621 -524.45808 -524.45808 1.2281847e-06 -1.6115381e-06 3.0607372e-06 2.2353551e-06 -524.45808 0 Loop time of 0.440139 on 1 procs for 488 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.454586302 -524.458083391 -524.458083391 Force two-norm initial, final = 0.877299 3.18563e-08 Force max component initial, final = 0.827149 7.69395e-09 Final line search alpha, max atom move = 1 7.69395e-09 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36047 | 0.36047 | 0.36047 | 0.0 | 81.90 Neigh | 0.033239 | 0.033239 | 0.033239 | 0.0 | 7.55 Comm | 0.013003 | 0.013003 | 0.013003 | 0.0 | 2.95 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.01 Modify | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 0.08 Other | | 0.03301 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 846621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846621 -524.38338 -524.38338 361.74184 -72.28856 152.59093 1004.9231 -524.38338 0 846700 -524.38648 -524.38648 7.7949047 13.559991 1.306562 8.5181615 -524.38648 0 846800 -524.38651 -524.38651 -5.3061579 -8.380711 2.3608489 -9.8986117 -524.38651 0 846900 -524.38651 -524.38651 0.16496993 2.6683418 -0.95856637 -1.2148656 -524.38651 0 847000 -524.38651 -524.38651 -0.033530692 -0.014676071 0.64587451 -0.73179051 -524.38651 0 847100 -524.38651 -524.38651 0.09959606 0.26036712 -0.23832797 0.27674903 -524.38651 0 847193 -524.38651 -524.38651 -0.0032417814 -0.00070268991 -0.0011595057 -0.0078631486 -524.38651 0 Loop time of 0.505919 on 1 procs for 572 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 = -524.38337944 -524.386509076 -524.386509076 Force two-norm initial, final = 0.839213 6.62705e-06 Force max component initial, final = 0.798228 6.24551e-06 Final line search alpha, max atom move = 1 6.24551e-06 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42186 | 0.42186 | 0.42186 | 0.0 | 83.38 Neigh | 0.030452 | 0.030452 | 0.030452 | 0.0 | 6.02 Comm | 0.014648 | 0.014648 | 0.014648 | 0.0 | 2.90 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.09 Other | | 0.03847 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 847193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847193 -524.32691 -524.32691 386.79226 76.887152 129.48353 954.0061 -524.32691 0 847200 -524.32844 -524.32844 -25.881155 -294.29013 -227.65289 444.29956 -524.32844 0 847300 -524.32953 -524.32953 -12.099814 -23.628913 -4.0847878 -8.5857413 -524.32953 0 847400 -524.32955 -524.32955 1.8402887 1.3894916 1.8884847 2.2428897 -524.32955 0 847500 -524.32955 -524.32955 0.30344801 0.91112508 -0.78825022 0.78746917 -524.32955 0 847600 -524.32955 -524.32955 0.0088963505 0.026768789 0.008655891 -0.008735628 -524.32955 0 847669 -524.32955 -524.32955 -0.00069062669 0.00087191658 -0.0049797212 0.0020359246 -524.32955 0 Loop time of 0.427492 on 1 procs for 476 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.326913663 -524.329547739 -524.329547739 Force two-norm initial, final = 0.792474 7.49276e-06 Force max component initial, final = 0.758047 3.95833e-06 Final line search alpha, max atom move = 1 3.95833e-06 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.351 | 0.351 | 0.351 | 0.0 | 82.11 Neigh | 0.031737 | 0.031737 | 0.031737 | 0.0 | 7.42 Comm | 0.012617 | 0.012617 | 0.012617 | 0.0 | 2.95 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.02 Modify | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.08 Other | | 0.03173 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 81 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 : 847669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847669 -524.28935 -524.28935 383.06763 228.60082 103.69581 816.90625 -524.28935 0 847700 -524.29107 -524.29107 -161.72695 -108.46053 -219.67335 -157.04697 -524.29107 0 847800 -524.29128 -524.29128 7.5691138 7.9349214 15.88774 -1.1153203 -524.29128 0 847900 -524.29128 -524.29128 -0.80289039 -0.016176339 -0.98465345 -1.4078414 -524.29128 0 848000 -524.29128 -524.29128 -0.51040743 -1.4894931 -0.31582391 0.2740947 -524.29128 0 848100 -524.29128 -524.29128 -0.1109213 -0.17087524 -0.063739006 -0.098149643 -524.29128 0 848157 -524.29128 -524.29128 0.003970298 -0.023498462 0.012011987 0.023397369 -524.29128 0 Loop time of 0.435846 on 1 procs for 488 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.289345343 -524.291284161 -524.291284161 Force two-norm initial, final = 0.698298 2.85805e-05 Force max component initial, final = 0.649326 1.8683e-05 Final line search alpha, max atom move = 1 1.8683e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35928 | 0.35928 | 0.35928 | 0.0 | 82.43 Neigh | 0.030901 | 0.030901 | 0.030901 | 0.0 | 7.09 Comm | 0.012794 | 0.012794 | 0.012794 | 0.0 | 2.94 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.08 Other | | 0.03246 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 848157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848157 -524.26906 -524.26906 202.01713 38.648322 53.084777 514.31829 -524.26906 0 848200 -524.2697 -524.2697 -12.280232 -66.472271 -9.4818831 39.113457 -524.2697 0 848300 -524.26974 -524.26974 0.080993689 -0.0063227036 0.11698203 0.13232174 -524.26974 0 848400 -524.26974 -524.26974 0.12751439 0.14096705 0.56440967 -0.32283354 -524.26974 0 848500 -524.26974 -524.26974 0.030459874 -0.07783021 0.011711019 0.15749881 -524.26974 0 848600 -524.26974 -524.26974 -0.00026630606 5.917257e-05 -8.7264935e-05 -0.00077082581 -524.26974 0 848602 -524.26974 -524.26974 -0.00033711947 0.001393431 0.0010941506 -0.00349894 -524.26974 0 Loop time of 0.394744 on 1 procs for 445 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 = -524.26906499 -524.269744845 -524.269744845 Force two-norm initial, final = 0.422945 3.39805e-06 Force max component initial, final = 0.408956 2.78211e-06 Final line search alpha, max atom move = 1 2.78211e-06 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32805 | 0.32805 | 0.32805 | 0.0 | 83.10 Neigh | 0.02534 | 0.02534 | 0.02534 | 0.0 | 6.42 Comm | 0.011456 | 0.011456 | 0.011456 | 0.0 | 2.90 Output | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.02 Modify | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.08 Other | | 0.02952 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 848602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848602 -524.25993 -524.25993 85.819982 -25.838755 13.710903 269.5878 -524.25993 0 848700 -524.26008 -524.26008 0.26059142 0.052157946 0.42961068 0.30000564 -524.26008 0 848800 -524.26008 -524.26008 0.13571836 0.19259653 0.27433087 -0.059772331 -524.26008 0 848893 -524.26008 -524.26008 0.0025115064 0.00051625772 0.0042156633 0.0028025981 -524.26008 0 Loop time of 0.248769 on 1 procs for 291 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 = -524.259929099 -524.260079303 -524.260079303 Force two-norm initial, final = 0.219131 5.24371e-06 Force max component initial, final = 0.214398 3.35294e-06 Final line search alpha, max atom move = 1 3.35294e-06 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21155 | 0.21155 | 0.21155 | 0.0 | 85.04 Neigh | 0.010751 | 0.010751 | 0.010751 | 0.0 | 4.32 Comm | 0.0070651 | 0.0070651 | 0.0070651 | 0.0 | 2.84 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.01 Modify | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.08 Other | | 0.01916 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 848893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848893 -524.26163 -524.26163 54.161035 54.006555 -14.738127 123.21468 -524.26163 0 848900 -524.26163 -524.26163 -3.5521592 -2.1312747 -2.0178718 -6.5073309 -524.26163 0 849000 -524.26165 -524.26165 -0.11075076 0.060608099 0.06580713 -0.45866749 -524.26165 0 849100 -524.26165 -524.26165 0.12727638 0.1184578 0.061253774 0.20211758 -524.26165 0 849200 -524.26165 -524.26165 -0.014850088 -0.1281821 0.042434482 0.041197356 -524.26165 0 849265 -524.26165 -524.26165 -0.00042324967 -0.022373362 0.024464072 -0.003360459 -524.26165 0 Loop time of 0.313781 on 1 procs for 372 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 = -524.26162656 -524.26164708 -524.26164708 Force two-norm initial, final = 0.108447 2.6623e-05 Force max component initial, final = 0.0979978 1.94585e-05 Final line search alpha, max atom move = 1 1.94585e-05 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27249 | 0.27249 | 0.27249 | 0.0 | 86.84 Neigh | 0.0077281 | 0.0077281 | 0.0077281 | 0.0 | 2.46 Comm | 0.0085847 | 0.0085847 | 0.0085847 | 0.0 | 2.74 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.08 Other | | 0.02466 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 20 Dangerous builds = 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 : 849265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849265 -524.27449 -524.27449 7.4753201 70.801957 -38.884922 -9.4910745 -524.27449 0 849300 -524.27456 -524.27456 -8.0682392 -13.45515 -8.8065424 -1.9430254 -524.27456 0 849400 -524.27456 -524.27456 -0.050931084 -0.04764239 -0.059210442 -0.045940418 -524.27456 0 849401 -524.27456 -524.27456 0.042604099 0.058927393 -0.0083034272 0.07718833 -524.27456 0 Loop time of 0.116157 on 1 procs for 136 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.274485396 -524.27456493 -524.27456493 Force two-norm initial, final = 0.0816488 9.85959e-05 Force max component initial, final = 0.0563139 6.13934e-05 Final line search alpha, max atom move = 1 6.13934e-05 Iterations, force evaluations = 136 272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.099181 | 0.099181 | 0.099181 | 0.0 | 85.39 Neigh | 0.0046053 | 0.0046053 | 0.0046053 | 0.0 | 3.96 Comm | 0.0032985 | 0.0032985 | 0.0032985 | 0.0 | 2.84 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.03 Modify | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.08 Other | | 0.008944 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 849401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849401 -524.30128 -524.30128 -133.57911 -136.21583 -66.489663 -198.03184 -524.30128 0 849500 -524.30177 -524.30177 -2.4094819 1.8751355 -8.0351639 -1.0684174 -524.30177 0 849600 -524.30177 -524.30177 0.1807697 1.3995908 1.7681862 -2.6254679 -524.30177 0 849700 -524.30177 -524.30177 0.10466414 0.51423741 0.16789685 -0.36814185 -524.30177 0 849800 -524.30177 -524.30177 0.0049026171 -0.022691432 0.0057953871 0.031603896 -524.30177 0 849900 -524.30177 -524.30177 -0.0027499793 -0.00085066662 -0.0082634083 0.00086413706 -524.30177 0 849963 -524.30177 -524.30177 4.6033655e-05 6.8386086e-05 -3.9276696e-05 0.00010899158 -524.30177 0 Loop time of 0.482278 on 1 procs for 562 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 = -524.301282815 -524.301773811 -524.301773811 Force two-norm initial, final = 0.224764 1.72747e-07 Force max component initial, final = 0.157507 8.66833e-08 Final line search alpha, max atom move = 1 8.66833e-08 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40919 | 0.40919 | 0.40919 | 0.0 | 84.85 Neigh | 0.020958 | 0.020958 | 0.020958 | 0.0 | 4.35 Comm | 0.013745 | 0.013745 | 0.013745 | 0.0 | 2.85 Output | 6.5565e-05 | 6.5565e-05 | 6.5565e-05 | 0.0 | 0.01 Modify | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.08 Other | | 0.03791 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 849963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849963 -524.34497 -524.34497 -164.05708 -98.381696 -81.445219 -312.34431 -524.34497 0 850000 -524.34587 -524.34587 -15.154121 8.6821333 -21.821089 -32.323409 -524.34587 0 850100 -524.34592 -524.34592 0.43878696 -5.7038419 2.588822 4.4313808 -524.34592 0 850200 -524.34592 -524.34592 -0.039444493 0.56878091 -1.4389025 0.75178811 -524.34592 0 850300 -524.34592 -524.34592 0.057892716 0.036046102 0.081348071 0.056283975 -524.34592 0 850361 -524.34592 -524.34592 -0.0065333284 -0.010130438 0.00011315815 -0.0095827058 -524.34592 0 Loop time of 0.348108 on 1 procs for 398 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.34497402 -524.345921448 -524.345921448 Force two-norm initial, final = 0.303351 1.89784e-05 Force max component initial, final = 0.248391 8.055e-06 Final line search alpha, max atom move = 1 8.055e-06 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28963 | 0.28963 | 0.28963 | 0.0 | 83.20 Neigh | 0.020997 | 0.020997 | 0.020997 | 0.0 | 6.03 Comm | 0.010246 | 0.010246 | 0.010246 | 0.0 | 2.94 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Modify | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.09 Other | | 0.02689 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 850361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850361 -524.40271 -524.40271 -114.92234 98.809449 -84.611308 -358.96517 -524.40271 0 850400 -524.40386 -524.40386 11.228175 -2.7685825 -0.81620773 37.269315 -524.40386 0 850500 -524.40393 -524.40393 0.16607311 0.10522407 -0.38256103 0.77555628 -524.40393 0 850600 -524.40393 -524.40393 -1.5141166 -1.9235027 -1.3829009 -1.2359463 -524.40393 0 850700 -524.40393 -524.40393 -0.48900115 -0.19574557 -0.81903322 -0.45222466 -524.40393 0 850800 -524.40393 -524.40393 0.054567439 0.17645074 -0.074416784 0.061668361 -524.40393 0 850900 -524.40393 -524.40393 0.003651171 -0.0017301129 0.0080485874 0.0046350384 -524.40393 0 850952 -524.40393 -524.40393 0.0028046109 0.0040239571 0.0014001467 0.0029897288 -524.40393 0 Loop time of 0.515335 on 1 procs for 591 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 = -524.402713746 -524.40393139 -524.40393139 Force two-norm initial, final = 0.342155 4.92712e-06 Force max component initial, final = 0.285412 3.19871e-06 Final line search alpha, max atom move = 1 3.19871e-06 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4305 | 0.4305 | 0.4305 | 0.0 | 83.54 Neigh | 0.029412 | 0.029412 | 0.029412 | 0.0 | 5.71 Comm | 0.015062 | 0.015062 | 0.015062 | 0.0 | 2.92 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.01 Modify | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.09 Other | | 0.03985 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 850952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850952 -524.47084 -524.47084 -155.86528 88.374338 -111.63626 -444.33393 -524.47084 0 851000 -524.4724 -524.4724 -13.354705 -25.713713 32.692279 -47.042681 -524.4724 0 851100 -524.47252 -524.47252 -4.0463055 6.5758144 -26.805848 8.0911172 -524.47252 0 851200 -524.47253 -524.47253 -3.8820798 -9.6972785 0.53636569 -2.4853266 -524.47253 0 851300 -524.47253 -524.47253 0.0020580925 -0.68207738 0.50249768 0.18575398 -524.47253 0 851400 -524.47253 -524.47253 0.0025386214 0.062045693 0.036416667 -0.090846496 -524.47253 0 851500 -524.47253 -524.47253 0.0015343039 0.0040132808 -0.00062366672 0.0012132976 -524.47253 0 851524 -524.47253 -524.47253 0.010986119 -0.0016416841 0.039778899 -0.0051788575 -524.47253 0 Loop time of 0.528177 on 1 procs for 572 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.470842575 -524.472532331 -524.472532331 Force two-norm initial, final = 0.412644 3.19933e-05 Force max component initial, final = 0.35322 3.16155e-05 Final line search alpha, max atom move = 1 3.16155e-05 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41672 | 0.41672 | 0.41672 | 0.0 | 78.90 Neigh | 0.056473 | 0.056473 | 0.056473 | 0.0 | 10.69 Comm | 0.016519 | 0.016519 | 0.016519 | 0.0 | 3.13 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.08 Other | | 0.03799 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 147 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 : 851524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851524 -524.54741 -524.54741 -173.68015 119.17529 -130.93409 -509.28164 -524.54741 0 851600 -524.54913 -524.54913 -83.544422 -85.003262 -54.265732 -111.36427 -524.54913 0 851700 -524.54918 -524.54918 0.46397979 1.6523276 -2.6861688 2.4257806 -524.54918 0 851800 -524.54918 -524.54918 0.37106379 0.44002147 0.56956544 0.10360446 -524.54918 0 851900 -524.54918 -524.54918 0.39956622 0.49630533 0.35917746 0.34321589 -524.54918 0 851941 -524.54918 -524.54918 0.058915707 0.061337657 0.053501083 0.061908382 -524.54918 0 Loop time of 0.371394 on 1 procs for 417 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.547407244 -524.549176338 -524.549176338 Force two-norm initial, final = 0.467902 8.15005e-05 Force max component initial, final = 0.404753 4.92039e-05 Final line search alpha, max atom move = 1 4.92039e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30365 | 0.30365 | 0.30365 | 0.0 | 81.76 Neigh | 0.028607 | 0.028607 | 0.028607 | 0.0 | 7.70 Comm | 0.011037 | 0.011037 | 0.011037 | 0.0 | 2.97 Output | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.01 Modify | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.07 Other | | 0.02778 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 851941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851941 -524.62488 -524.62488 -113.41526 270.80329 -100.26985 -510.77922 -524.62488 0 852000 -524.62629 -524.62629 -6.9344712 -33.152091 31.835835 -19.487158 -524.62629 0 852100 -524.62637 -524.62637 5.6696167 1.8079935 9.3436093 5.8572474 -524.62637 0 852200 -524.62637 -524.62637 -1.1228447 0.068492375 0.013567681 -3.4505942 -524.62637 0 852300 -524.62637 -524.62637 0.49093239 0.70038209 0.36961137 0.40280372 -524.62637 0 852400 -524.62637 -524.62637 -0.13867632 -0.21803414 -0.091998684 -0.10599615 -524.62637 0 852423 -524.62637 -524.62637 0.0020503843 0.013566464 -0.0010829687 -0.0063323429 -524.62637 0 Loop time of 0.452418 on 1 procs for 482 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.624881025 -524.626372583 -524.626372583 Force two-norm initial, final = 0.495849 1.68122e-05 Force max component initial, final = 0.405863 1.07766e-05 Final line search alpha, max atom move = 1 1.07766e-05 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36695 | 0.36695 | 0.36695 | 0.0 | 81.11 Neigh | 0.039652 | 0.039652 | 0.039652 | 0.0 | 8.76 Comm | 0.013342 | 0.013342 | 0.013342 | 0.0 | 2.95 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.01 Modify | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.07 Other | | 0.03208 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 106 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 : 852423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852423 -524.69398 -524.69398 -111.93573 341.33081 -62.025567 -615.11242 -524.69398 0 852500 -524.69539 -524.69539 -1.5391217 -57.245319 28.589121 24.038832 -524.69539 0 852600 -524.69545 -524.69545 -3.680596 3.4504649 -6.0625457 -8.4297072 -524.69545 0 852700 -524.69545 -524.69545 -1.2903988 2.0667051 -4.1515821 -1.7863193 -524.69545 0 852800 -524.69545 -524.69545 0.52706689 0.5609129 0.59456925 0.42571853 -524.69545 0 852900 -524.69545 -524.69545 0.058035178 0.013230446 0.077876484 0.082998605 -524.69545 0 853000 -524.69545 -524.69545 0.0036392287 0.0057679037 0.0042846422 0.00086514016 -524.69545 0 853100 -524.69545 -524.69545 0.0012686393 0.001796408 0.001311896 0.00069761377 -524.69545 0 853171 -524.69545 -524.69545 -0.00083402878 -0.0004469089 -0.0012591667 -0.0007960107 -524.69545 0 Loop time of 0.650008 on 1 procs for 748 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 = -524.69397582 -524.695452801 -524.695452801 Force two-norm initial, final = 0.579382 1.23892e-06 Force max component initial, final = 0.488689 1.00024e-06 Final line search alpha, max atom move = 1 1.00024e-06 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53926 | 0.53926 | 0.53926 | 0.0 | 82.96 Neigh | 0.041138 | 0.041138 | 0.041138 | 0.0 | 6.33 Comm | 0.019211 | 0.019211 | 0.019211 | 0.0 | 2.96 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.09 Other | | 0.04974 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 110 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 : 853171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853171 -524.74783 -524.74783 -158.42925 296.70429 -71.071304 -700.92073 -524.74783 0 853200 -524.74885 -524.74885 59.839497 136.17522 100.93375 -57.590482 -524.74885 0 853300 -524.74916 -524.74916 0.67321946 1.4136223 2.0936971 -1.487661 -524.74916 0 853400 -524.74917 -524.74917 0.90999895 1.8519521 2.2496762 -1.3716315 -524.74917 0 853500 -524.74917 -524.74917 -0.54470595 -0.74437108 0.53928916 -1.4290359 -524.74917 0 853600 -524.74917 -524.74917 -0.0051648238 0.0084144941 -0.019951331 -0.0039576343 -524.74917 0 853700 -524.74917 -524.74917 -0.051295514 -0.074028665 -0.04300233 -0.036855547 -524.74917 0 853800 -524.74917 -524.74917 -0.10179618 -0.13461422 -0.20420939 0.033435079 -524.74917 0 853900 -524.74917 -524.74917 -0.087419272 -0.056938021 -0.1257889 -0.079530897 -524.74917 0 854000 -524.74917 -524.74917 -0.0001299745 -0.00010835812 -9.5844971e-05 -0.00018572042 -524.74917 0 854100 -524.74917 -524.74917 -1.9166387e-06 1.2674434e-07 -3.6710284e-06 -2.2056319e-06 -524.74917 0 854121 -524.74917 -524.74917 9.7336825e-08 7.846383e-07 6.9390447e-07 -1.1865323e-06 -524.74917 0 Loop time of 0.810517 on 1 procs for 950 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.747827301 -524.749172438 -524.749172438 Force two-norm initial, final = 0.618102 1.30807e-09 Force max component initial, final = 0.556764 9.4264e-10 Final line search alpha, max atom move = 1 9.4264e-10 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68462 | 0.68462 | 0.68462 | 0.0 | 84.47 Neigh | 0.038904 | 0.038904 | 0.038904 | 0.0 | 4.80 Comm | 0.0233 | 0.0233 | 0.0233 | 0.0 | 2.87 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.09 Other | | 0.06288 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 104 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 854121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854121 -524.77842 -524.77842 -156.47262 188.31601 -120.31135 -537.42254 -524.77842 0 854200 -524.77899 -524.77899 4.7769283 30.100712 -20.466255 4.6963277 -524.77899 0 854300 -524.77903 -524.77903 -0.85284484 1.3066333 -1.3169703 -2.5481976 -524.77903 0 854400 -524.77903 -524.77903 0.13452953 0.384394 0.49198659 -0.47279198 -524.77903 0 854500 -524.77903 -524.77903 -0.81513781 -0.54390568 -0.5348225 -1.3666853 -524.77903 0 854600 -524.77903 -524.77903 0.00026579522 0.02845776 -0.00976949 -0.017890884 -524.77903 0 854660 -524.77903 -524.77903 0.00084737333 0.0024140783 0.0012369634 -0.0011089217 -524.77903 0 Loop time of 0.475272 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 = -524.778416862 -524.779028434 -524.779028434 Force two-norm initial, final = 0.466973 2.39901e-06 Force max component initial, final = 0.42681 1.91666e-06 Final line search alpha, max atom move = 1 1.91666e-06 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3892 | 0.3892 | 0.3892 | 0.0 | 81.89 Neigh | 0.034925 | 0.034925 | 0.034925 | 0.0 | 7.35 Comm | 0.014361 | 0.014361 | 0.014361 | 0.0 | 3.02 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.01 Modify | 0.0004065 | 0.0004065 | 0.0004065 | 0.0 | 0.09 Other | | 0.03632 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 92 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 854660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854660 -524.77676 -524.77676 -91.289563 65.701797 -137.58038 -201.99011 -524.77676 0 854700 -524.77682 -524.77682 -0.27169345 4.8587623 -5.0611018 -0.61274083 -524.77682 0 854800 -524.77683 -524.77683 0.4622736 0.21204272 1.3502891 -0.17551106 -524.77683 0 854900 -524.77683 -524.77683 0.066179583 0.093066689 -0.0014763734 0.10694843 -524.77683 0 855000 -524.77683 -524.77683 -0.0022104899 0.076010788 -0.10274404 0.020101781 -524.77683 0 855026 -524.77683 -524.77683 -0.0018824398 -0.0016773229 -0.001638952 -0.0023310445 -524.77683 0 Loop time of 0.309603 on 1 procs for 366 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 = -524.776761576 -524.776825223 -524.776825223 Force two-norm initial, final = 0.202775 3.25325e-06 Force max component initial, final = 0.160392 1.85101e-06 Final line search alpha, max atom move = 1 1.85101e-06 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26371 | 0.26371 | 0.26371 | 0.0 | 85.18 Neigh | 0.012184 | 0.012184 | 0.012184 | 0.0 | 3.94 Comm | 0.0087895 | 0.0087895 | 0.0087895 | 0.0 | 2.84 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.02 Modify | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.09 Other | | 0.02458 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 855026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855026 -524.73918 -524.73918 29.842936 -21.003317 -84.89488 195.42701 -524.73918 0 855100 -524.73958 -524.73958 7.737891 7.7163745 -2.0466332 17.543932 -524.73958 0 855200 -524.73958 -524.73958 -0.79241986 -0.79453132 -1.1587829 -0.42394532 -524.73958 0 855300 -524.73958 -524.73958 0.47743316 1.0992903 -0.34011241 0.67312156 -524.73958 0 855400 -524.73958 -524.73958 -0.010804264 -0.036804435 0.037371074 -0.032979431 -524.73958 0 855417 -524.73958 -524.73958 -0.00031298216 0.0073693322 -0.014006349 0.0056980702 -524.73958 0 Loop time of 0.339745 on 1 procs for 391 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.739184001 -524.739584352 -524.739584352 Force two-norm initial, final = 0.198586 1.49693e-05 Force max component initial, final = 0.155171 1.1122e-05 Final line search alpha, max atom move = 1 1.1122e-05 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28522 | 0.28522 | 0.28522 | 0.0 | 83.95 Neigh | 0.017601 | 0.017601 | 0.017601 | 0.0 | 5.18 Comm | 0.009831 | 0.009831 | 0.009831 | 0.0 | 2.89 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.09 Other | | 0.02673 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 855417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855417 -524.6687 -524.6687 144.91478 -98.215224 -20.739716 553.69928 -524.6687 0 855500 -524.67027 -524.67027 -3.2496586 -14.167769 -3.0082873 7.4270808 -524.67027 0 855600 -524.67028 -524.67028 -1.1898579 -2.9045466 0.91564073 -1.5806678 -524.67028 0 855700 -524.67028 -524.67028 -0.45634394 -0.91883263 0.42700962 -0.87720881 -524.67028 0 855800 -524.67028 -524.67028 -0.24597448 0.028271282 -0.24098381 -0.52521092 -524.67028 0 855900 -524.67028 -524.67028 7.1559407e-05 0.0023606809 -0.006264405 0.0041184024 -524.67028 0 855948 -524.67028 -524.67028 0.0024268112 0.011554657 -2.0961791e-05 -0.0042532614 -524.67028 0 Loop time of 0.452482 on 1 procs for 531 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.668696614 -524.670282327 -524.670282327 Force two-norm initial, final = 0.482755 9.82296e-06 Force max component initial, final = 0.439664 9.17736e-06 Final line search alpha, max atom move = 1 9.17736e-06 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3827 | 0.3827 | 0.3827 | 0.0 | 84.58 Neigh | 0.02116 | 0.02116 | 0.02116 | 0.0 | 4.68 Comm | 0.013001 | 0.013001 | 0.013001 | 0.0 | 2.87 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.01 Modify | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 0.09 Other | | 0.03518 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 855948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855948 -524.57332 -524.57332 246.75358 -136.751 43.730457 833.28128 -524.57332 0 856000 -524.57627 -524.57627 -44.498372 9.5016657 -59.307962 -83.688819 -524.57627 0 856100 -524.57649 -524.57649 0.61281667 6.2146495 6.8117468 -11.187946 -524.57649 0 856200 -524.57649 -524.57649 1.2610289 1.2408292 1.502095 1.0401624 -524.57649 0 856300 -524.57649 -524.57649 -0.097118342 0.1177705 -1.0341621 0.6250366 -524.57649 0 856400 -524.57649 -524.57649 0.019188724 0.025059465 0.0045781748 0.027928533 -524.57649 0 856425 -524.57649 -524.57649 0.00041139475 0.0021741132 -0.0012063437 0.00026641477 -524.57649 0 Loop time of 0.421766 on 1 procs for 477 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 = -524.573321314 -524.576488916 -524.576488916 Force two-norm initial, final = 0.716007 3.23485e-06 Force max component initial, final = 0.661774 1.72734e-06 Final line search alpha, max atom move = 1 1.72734e-06 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34586 | 0.34586 | 0.34586 | 0.0 | 82.00 Neigh | 0.030919 | 0.030919 | 0.030919 | 0.0 | 7.33 Comm | 0.012688 | 0.012688 | 0.012688 | 0.0 | 3.01 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.01 Modify | 0.00035262 | 0.00035262 | 0.00035262 | 0.0 | 0.08 Other | | 0.03188 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 856425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856425 -524.464 -524.464 346.86344 -106.44604 108.89716 1038.1392 -524.464 0 856500 -524.46862 -524.46862 20.949195 43.785407 96.135873 -77.073693 -524.46862 0 856600 -524.46868 -524.46868 4.5126174 7.7393072 -6.7996047 12.59815 -524.46868 0 856700 -524.46868 -524.46868 -0.37260247 -1.0990413 -1.5060632 1.4872972 -524.46868 0 856800 -524.46868 -524.46868 -0.045296695 0.17727571 -0.38402258 0.070856791 -524.46868 0 856900 -524.46868 -524.46868 -0.0016750569 -0.0062250486 0.0012820513 -8.2173341e-05 -524.46868 0 856902 -524.46868 -524.46868 -0.00023158296 -0.00040353196 -0.00031197784 2.0760929e-05 -524.46868 0 Loop time of 0.429389 on 1 procs for 477 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.464000635 -524.468683391 -524.468683391 Force two-norm initial, final = 0.884327 1.40729e-06 Force max component initial, final = 0.824689 3.20723e-07 Final line search alpha, max atom move = 1 3.20723e-07 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34647 | 0.34647 | 0.34647 | 0.0 | 80.69 Neigh | 0.037635 | 0.037635 | 0.037635 | 0.0 | 8.76 Comm | 0.013063 | 0.013063 | 0.013063 | 0.0 | 3.04 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.01 Modify | 0.00035262 | 0.00035262 | 0.00035262 | 0.0 | 0.08 Other | | 0.03181 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 100 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 856902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856902 -524.35227 -524.35227 424.76287 -31.256996 158.72994 1146.8157 -524.35227 0 857000 -524.3576 -524.3576 -50.965151 -40.591878 -63.869567 -48.434009 -524.3576 0 857100 -524.35764 -524.35764 0.88836775 0.38229491 1.2033058 1.0795025 -524.35764 0 857200 -524.35764 -524.35764 -0.1944999 0.055768859 -0.50411663 -0.13515192 -524.35764 0 857300 -524.35764 -524.35764 -0.056852985 -0.064660981 -0.050171435 -0.05572654 -524.35764 0 857316 -524.35764 -524.35764 -0.038079476 -0.012788241 -0.062200252 -0.039249934 -524.35764 0 Loop time of 0.371001 on 1 procs for 414 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 = -524.352274239 -524.357643934 -524.357643934 Force two-norm initial, final = 0.97396 5.95118e-05 Force max component initial, final = 0.911357 4.94478e-05 Final line search alpha, max atom move = 1 4.94478e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3012 | 0.3012 | 0.3012 | 0.0 | 81.18 Neigh | 0.03077 | 0.03077 | 0.03077 | 0.0 | 8.29 Comm | 0.011129 | 0.011129 | 0.011129 | 0.0 | 3.00 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.08 Other | | 0.02755 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 857316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857316 -524.40401 -524.40401 -259.75605 -112.88667 57.152358 -723.53384 -524.40401 0 857400 -524.40563 -524.40563 -42.399491 -47.355168 -37.137713 -42.705592 -524.40563 0 857500 -524.40568 -524.40568 -0.68904698 1.7382294 -0.99228935 -2.813081 -524.40568 0 857600 -524.40568 -524.40568 -0.3655799 -0.0097877727 0.57819312 -1.6651451 -524.40568 0 857700 -524.40568 -524.40568 -0.016611253 -0.010000948 -0.0031820181 -0.036650792 -524.40568 0 857797 -524.40568 -524.40568 -0.00029265797 -0.000610848 0.0026443 -0.0029114259 -524.40568 0 Loop time of 0.453264 on 1 procs for 481 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.404013264 -524.405683586 -524.405683586 Force two-norm initial, final = 0.602595 3.19282e-06 Force max component initial, final = 0.575218 2.31471e-06 Final line search alpha, max atom move = 1 2.31471e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35111 | 0.35111 | 0.35111 | 0.0 | 77.46 Neigh | 0.054855 | 0.054855 | 0.054855 | 0.0 | 12.10 Comm | 0.014429 | 0.014429 | 0.014429 | 0.0 | 3.18 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 0.08 Other | | 0.03245 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 143 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 : 857797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857797 -524.29516 -524.29516 397.90491 -75.072015 128.13656 1140.6502 -524.29516 0 857800 -524.29598 -524.29598 791.66417 484.30534 168.7695 1721.9177 -524.29598 0 857900 -524.30009 -524.30009 -6.1722481 -8.4265409 5.6191389 -15.709342 -524.30009 0 858000 -524.30012 -524.30012 0.12390456 0.23938952 0.25490871 -0.12258456 -524.30012 0 858100 -524.30012 -524.30012 -0.30591857 -0.36613082 -0.1473291 -0.4042958 -524.30012 0 858200 -524.30012 -524.30012 -0.43246881 -0.51894094 -0.070249675 -0.70821582 -524.30012 0 858300 -524.30012 -524.30012 0.041965806 0.069453984 0.030294949 0.026148484 -524.30012 0 858400 -524.30012 -524.30012 8.4081375e-05 -0.0037195585 0.0012802618 0.0026915408 -524.30012 0 858407 -524.30012 -524.30012 -0.00014973457 -0.00025546821 0.00067584433 -0.00086957984 -524.30012 0 Loop time of 0.541709 on 1 procs for 610 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.295156666 -524.300120901 -524.300120901 Force two-norm initial, final = 0.961849 9.55784e-07 Force max component initial, final = 0.90659 6.91111e-07 Final line search alpha, max atom move = 1 6.91111e-07 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44298 | 0.44298 | 0.44298 | 0.0 | 81.77 Neigh | 0.041495 | 0.041495 | 0.041495 | 0.0 | 7.66 Comm | 0.016148 | 0.016148 | 0.016148 | 0.0 | 2.98 Output | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.01 Modify | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.08 Other | | 0.04056 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 108 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 858407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858407 -524.19865 -524.19865 205.50696 -280.33713 -34.820546 931.67855 -524.19865 0 858500 -524.2021 -524.2021 17.851826 22.92562 15.486384 15.143474 -524.2021 0 858600 -524.20212 -524.20212 2.6354663 2.5837305 2.5553549 2.7673136 -524.20212 0 858700 -524.20212 -524.20212 0.076437237 -0.0046541683 0.18667404 0.047291837 -524.20212 0 858800 -524.20212 -524.20212 -0.036132348 -0.030567177 -0.10522532 0.027395448 -524.20212 0 858900 -524.20212 -524.20212 -7.2309448e-06 6.0258192e-05 5.4352037e-05 -0.00013630306 -524.20212 0 858935 -524.20212 -524.20212 1.8288415e-05 0.00015919515 -0.00011473432 1.0404414e-05 -524.20212 0 Loop time of 0.461908 on 1 procs for 528 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 = -524.198652821 -524.202118333 -524.202118333 Force two-norm initial, final = 0.814832 1.67377e-07 Force max component initial, final = 0.740808 1.26629e-07 Final line search alpha, max atom move = 1 1.26629e-07 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38821 | 0.38821 | 0.38821 | 0.0 | 84.04 Neigh | 0.024791 | 0.024791 | 0.024791 | 0.0 | 5.37 Comm | 0.013122 | 0.013122 | 0.013122 | 0.0 | 2.84 Output | 6.0558e-05 | 6.0558e-05 | 6.0558e-05 | 0.0 | 0.01 Modify | 0.00037146 | 0.00037146 | 0.00037146 | 0.0 | 0.08 Other | | 0.03535 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 858935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858935 -524.1111 -524.1111 155.48483 -232.02676 -92.629527 791.11079 -524.1111 0 859000 -524.11358 -524.11358 -1.7716477 -11.327967 5.4846475 0.52837625 -524.11358 0 859100 -524.11366 -524.11366 -1.1763289 -1.0243415 -2.6031125 0.098467252 -524.11366 0 859200 -524.11366 -524.11366 -0.4616032 -0.63714777 -0.38963288 -0.35802896 -524.11366 0 859300 -524.11366 -524.11366 -0.0020722871 0.0055948653 -0.009133776 -0.0026779505 -524.11366 0 859400 -524.11366 -524.11366 -9.2257453e-05 -8.4258467e-05 -0.00010341882 -8.9095072e-05 -524.11366 0 859500 -524.11366 -524.11366 -4.7773894e-09 1.0647817e-07 8.0292924e-08 -2.0110326e-07 -524.11366 0 859528 -524.11366 -524.11366 1.3025338e-08 5.8226537e-08 1.9997763e-08 -3.9148288e-08 -524.11366 0 Loop time of 0.515988 on 1 procs for 593 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.111100236 -524.113659907 -524.113659907 Force two-norm initial, final = 0.696125 5.92409e-11 Force max component initial, final = 0.629203 4.63234e-11 Final line search alpha, max atom move = 1 4.63234e-11 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43674 | 0.43674 | 0.43674 | 0.0 | 84.64 Neigh | 0.024231 | 0.024231 | 0.024231 | 0.0 | 4.70 Comm | 0.014683 | 0.014683 | 0.014683 | 0.0 | 2.85 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 0.09 Other | | 0.03979 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 859528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859528 -524.03788 -524.03788 192.2862 -34.206561 -97.431494 708.49665 -524.03788 0 859600 -524.03993 -524.03993 10.567583 19.546825 4.2108869 7.9450363 -524.03993 0 859700 -524.03996 -524.03996 -2.7272113 -9.8380945 -3.7804178 5.4368784 -524.03996 0 859800 -524.03996 -524.03996 -2.3988226 -6.2017612 6.9633451 -7.9580517 -524.03996 0 859900 -524.03997 -524.03997 -0.14641743 -2.5696289 -4.5562482 6.6866248 -524.03997 0 860000 -524.03997 -524.03997 -0.19975582 0.20042448 0.11717633 -0.91686828 -524.03997 0 860100 -524.03997 -524.03997 -0.0013041341 -0.012705452 -0.0015876114 0.010380661 -524.03997 0 860200 -524.03997 -524.03997 0.0013255858 0.0025431901 0.0018207051 -0.00038713777 -524.03997 0 860300 -524.03997 -524.03997 2.1731564e-08 5.1482156e-07 1.1583215e-07 -5.6545902e-07 -524.03997 0 860400 -524.03997 -524.03997 5.9347449e-09 3.0554842e-09 1.1514147e-08 3.234603e-09 -524.03997 0 860403 -524.03997 -524.03997 -5.676054e-08 -3.2874178e-08 -9.7477901e-08 -3.992954e-08 -524.03997 0 Loop time of 0.767794 on 1 procs for 875 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.037879758 -524.039965962 -524.039965962 Force two-norm initial, final = 0.602676 8.80964e-11 Force max component initial, final = 0.563617 7.75674e-11 Final line search alpha, max atom move = 1 7.75674e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64283 | 0.64283 | 0.64283 | 0.0 | 83.72 Neigh | 0.04308 | 0.04308 | 0.04308 | 0.0 | 5.61 Comm | 0.022117 | 0.022117 | 0.022117 | 0.0 | 2.88 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00067663 | 0.00067663 | 0.00067663 | 0.0 | 0.09 Other | | 0.05898 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 110 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 860403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860403 -523.98425 -523.98425 241.92532 176.40887 -79.717196 629.08428 -523.98425 0 860500 -523.98586 -523.98586 21.856327 18.943568 16.915791 29.709622 -523.98586 0 860600 -523.98588 -523.98588 -0.029362354 -0.80991889 0.71157424 0.010257581 -523.98588 0 860700 -523.98588 -523.98588 -0.044607208 -0.062718998 -0.013170269 -0.057932358 -523.98588 0 860766 -523.98588 -523.98588 -2.9079558e-05 0.00060462249 0.00016172428 -0.00085358544 -523.98588 0 Loop time of 0.332206 on 1 procs for 363 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.984254293 -523.985875347 -523.985875347 Force two-norm initial, final = 0.549835 9.88458e-07 Force max component initial, final = 0.500563 6.79206e-07 Final line search alpha, max atom move = 1 6.79206e-07 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26681 | 0.26681 | 0.26681 | 0.0 | 80.31 Neigh | 0.029504 | 0.029504 | 0.029504 | 0.0 | 8.88 Comm | 0.0099578 | 0.0099578 | 0.0099578 | 0.0 | 3.00 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.01 Modify | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.08 Other | | 0.02563 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 860766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860766 -523.9517 -523.9517 184.89801 145.66494 -59.969527 468.99861 -523.9517 0 860800 -523.95247 -523.95247 27.96194 15.723301 18.138902 50.023618 -523.95247 0 860900 -523.95255 -523.95255 -2.5644331 -2.1798647 -5.1322072 -0.38122723 -523.95255 0 861000 -523.95255 -523.95255 -0.91443197 -0.18731961 -4.3769719 1.8209956 -523.95255 0 861100 -523.95255 -523.95255 -0.0035427776 -0.0030971696 0.0088978501 -0.016429013 -523.95255 0 861123 -523.95255 -523.95255 0.0015257623 -0.018753993 -0.0025015007 0.02583278 -523.95255 0 Loop time of 0.323589 on 1 procs for 357 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.951698576 -523.952549198 -523.952549198 Force two-norm initial, final = 0.410537 2.62911e-05 Force max component initial, final = 0.37328 2.05606e-05 Final line search alpha, max atom move = 1 2.05606e-05 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26409 | 0.26409 | 0.26409 | 0.0 | 81.61 Neigh | 0.025679 | 0.025679 | 0.025679 | 0.0 | 7.94 Comm | 0.0095797 | 0.0095797 | 0.0095797 | 0.0 | 2.96 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.09 Other | | 0.02391 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 861123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861123 -523.93529 -523.93529 59.567484 -45.710261 -41.788792 266.2015 -523.93529 0 861200 -523.93552 -523.93552 -13.100255 -26.725271 -6.9778632 -5.5976303 -523.93552 0 861300 -523.93552 -523.93552 -0.69060883 0.3264709 -0.61701539 -1.781282 -523.93552 0 861400 -523.93552 -523.93552 0.35162049 0.67632324 0.18932668 0.18921153 -523.93552 0 861500 -523.93552 -523.93552 -0.017823696 0.041946216 -0.052286538 -0.043130765 -523.93552 0 861535 -523.93552 -523.93552 0.0017289492 -0.001968725 -0.0022339766 0.0093895493 -523.93552 0 Loop time of 0.350108 on 1 procs for 412 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 = -523.935288936 -523.935518969 -523.935518969 Force two-norm initial, final = 0.22426 1.86136e-05 Force max component initial, final = 0.211914 7.47443e-06 Final line search alpha, max atom move = 1 7.47443e-06 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30201 | 0.30201 | 0.30201 | 0.0 | 86.26 Neigh | 0.01095 | 0.01095 | 0.01095 | 0.0 | 3.13 Comm | 0.0096252 | 0.0096252 | 0.0096252 | 0.0 | 2.75 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.01 Modify | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.09 Other | | 0.02718 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 861535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861535 -523.93266 -523.93266 47.355232 18.479325 -19.086593 142.67297 -523.93266 0 861600 -523.93269 -523.93269 -5.1238193 -9.2119436 -1.0248971 -5.1346172 -523.93269 0 861700 -523.9327 -523.9327 1.0803673 -0.33152043 2.271611 1.3010114 -523.9327 0 861800 -523.9327 -523.9327 0.034828929 0.058104357 0.019335836 0.027046595 -523.9327 0 861883 -523.9327 -523.9327 0.0003106487 0.0051637503 0.0014274201 -0.0056592243 -523.9327 0 Loop time of 0.294586 on 1 procs for 348 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 = -523.932656735 -523.932696437 -523.932696437 Force two-norm initial, final = 0.116488 6.23747e-06 Force max component initial, final = 0.113587 4.50545e-06 Final line search alpha, max atom move = 1 4.50545e-06 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25796 | 0.25796 | 0.25796 | 0.0 | 87.57 Neigh | 0.00546 | 0.00546 | 0.00546 | 0.0 | 1.85 Comm | 0.0078552 | 0.0078552 | 0.0078552 | 0.0 | 2.67 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.01 Modify | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.09 Other | | 0.023 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 861883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861883 -523.94413 -523.94413 44.108978 100.25276 5.2757111 26.798466 -523.94413 0 861900 -523.94416 -523.94416 0.55159785 0.90671572 -0.15500435 0.90308217 -523.94416 0 861994 -523.94416 -523.94416 0.0031982066 0.0087356888 0.0048430473 -0.0039841161 -523.94416 0 Loop time of 0.0939622 on 1 procs for 111 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.944130507 -523.944157508 -523.944157508 Force two-norm initial, final = 0.0878774 1.01749e-05 Force max component initial, final = 0.0798189 6.95504e-06 Final line search alpha, max atom move = 1 6.95504e-06 Iterations, force evaluations = 111 222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082381 | 0.082381 | 0.082381 | 0.0 | 87.67 Neigh | 0.0015721 | 0.0015721 | 0.0015721 | 0.0 | 1.67 Comm | 0.0024788 | 0.0024788 | 0.0024788 | 0.0 | 2.64 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.01 Modify | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.08 Other | | 0.007439 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 861994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861994 -523.97086 -523.97086 -44.379854 -11.299527 28.257276 -150.09731 -523.97086 0 862000 -523.97107 -523.97107 -31.39811 -73.467155 -4.9690734 -15.758101 -523.97107 0 862100 -523.97117 -523.97117 0.20601938 -9.3755699 -5.595256 15.588884 -523.97117 0 862200 -523.97117 -523.97117 0.14148241 0.36253657 -0.65963919 0.72154986 -523.97117 0 862300 -523.97117 -523.97117 -0.028920552 0.14285275 -0.50243343 0.27281903 -523.97117 0 862400 -523.97117 -523.97117 0.32509157 0.4063289 0.61875567 -0.049809848 -523.97117 0 862482 -523.97117 -523.97117 0.049431214 0.10383511 0.046448925 -0.0019903953 -523.97117 0 Loop time of 0.426871 on 1 procs for 488 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.970859623 -523.971171335 -523.971171335 Force two-norm initial, final = 0.146509 9.18771e-05 Force max component initial, final = 0.119505 8.26655e-05 Final line search alpha, max atom move = 1 8.26655e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3622 | 0.3622 | 0.3622 | 0.0 | 84.85 Neigh | 0.019864 | 0.019864 | 0.019864 | 0.0 | 4.65 Comm | 0.011887 | 0.011887 | 0.011887 | 0.0 | 2.78 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.09 Other | | 0.03249 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 862482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862482 -524.01746 -524.01746 -148.35418 -145.46685 50.47717 -350.07287 -524.01746 0 862500 -524.01832 -524.01832 -146.67004 -203.7213 -114.15013 -122.13868 -524.01832 0 862600 -524.01849 -524.01849 -13.223655 -39.005211 -11.482605 10.816851 -524.01849 0 862700 -524.0185 -524.0185 -1.2989674 3.3658239 -2.452902 -4.8098241 -524.0185 0 862800 -524.0185 -524.0185 -0.95071641 -3.1746464 1.9833596 -1.6608624 -524.0185 0 862900 -524.0185 -524.0185 -0.030179253 0.090170818 -0.28597627 0.10526769 -524.0185 0 862936 -524.0185 -524.0185 -0.0021088891 -0.016511153 0.0065221529 0.0036623331 -524.0185 0 Loop time of 0.42191 on 1 procs for 454 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 = -524.017461192 -524.018502441 -524.018502441 Force two-norm initial, final = 0.333488 2.11713e-05 Force max component initial, final = 0.278696 1.31427e-05 Final line search alpha, max atom move = 1 1.31427e-05 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33694 | 0.33694 | 0.33694 | 0.0 | 79.86 Neigh | 0.040866 | 0.040866 | 0.040866 | 0.0 | 9.69 Comm | 0.012928 | 0.012928 | 0.012928 | 0.0 | 3.06 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.08 Other | | 0.03077 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 104 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 : 862936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862936 -524.0852 -524.0852 -128.74376 11.275373 70.704081 -468.21073 -524.0852 0 863000 -524.08668 -524.08668 -3.1356864 25.278933 14.398427 -49.08442 -524.08668 0 863100 -524.08681 -524.08681 7.3601569 -4.3464529 12.319845 14.107079 -524.08681 0 863200 -524.08681 -524.08681 3.9027133 5.3656833 1.259044 5.0834127 -524.08681 0 863300 -524.08681 -524.08681 0.56431957 0.47910483 -0.10606503 1.3199189 -524.08681 0 863400 -524.08681 -524.08681 0.025237149 0.024204885 0.016750533 0.034756029 -524.08681 0 863401 -524.08681 -524.08681 -0.00052011113 0.0010970026 -0.0016092685 -0.0010480675 -524.08681 0 Loop time of 0.445335 on 1 procs for 465 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 = -524.085197667 -524.086813685 -524.086813685 Force two-norm initial, final = 0.41277 5.17818e-06 Force max component initial, final = 0.372662 1.41872e-06 Final line search alpha, max atom move = 1 1.41872e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34753 | 0.34753 | 0.34753 | 0.0 | 78.04 Neigh | 0.051611 | 0.051611 | 0.051611 | 0.0 | 11.59 Comm | 0.014078 | 0.014078 | 0.014078 | 0.0 | 3.16 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.01 Modify | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.07 Other | | 0.03172 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 132 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 : 863401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863401 -524.16992 -524.16992 -95.144209 210.89752 73.167055 -569.49721 -524.16992 0 863500 -524.17198 -524.17198 8.2847574 30.769508 -39.419756 33.504521 -524.17198 0 863600 -524.17203 -524.17203 -0.3928991 -1.5781662 -0.79800346 1.1974724 -524.17203 0 863700 -524.17203 -524.17203 0.58240485 1.1383922 0.26012371 0.34869863 -524.17203 0 863800 -524.17203 -524.17203 0.39728044 -0.16113008 0.62333709 0.72963433 -524.17203 0 863900 -524.17203 -524.17203 -0.0031833439 0.3220144 -0.11390026 -0.21766418 -524.17203 0 864000 -524.17203 -524.17203 -0.12522637 -0.069197348 -0.2671629 -0.039318872 -524.17203 0 864100 -524.17203 -524.17203 0.001141521 0.00051171322 0.00024969181 0.002663158 -524.17203 0 864143 -524.17203 -524.17203 0.0003753835 0.00047609697 0.00024122689 0.00040882665 -524.17203 0 Loop time of 0.641673 on 1 procs for 742 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.169916351 -524.172026047 -524.172026047 Force two-norm initial, final = 0.523294 2.27774e-06 Force max component initial, final = 0.45317 5.0675e-07 Final line search alpha, max atom move = 1 5.0675e-07 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54931 | 0.54931 | 0.54931 | 0.0 | 85.61 Neigh | 0.024954 | 0.024954 | 0.024954 | 0.0 | 3.89 Comm | 0.017734 | 0.017734 | 0.017734 | 0.0 | 2.76 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00052762 | 0.00052762 | 0.00052762 | 0.0 | 0.08 Other | | 0.04907 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 864143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864143 -524.26579 -524.26579 -120.13188 304.03096 33.921889 -698.3485 -524.26579 0 864200 -524.26833 -524.26833 -16.267059 4.498694 -56.573864 3.2739933 -524.26833 0 864300 -524.26851 -524.26851 -5.7503388 -8.0356436 -15.389652 6.1742796 -524.26851 0 864400 -524.26851 -524.26851 0.17756277 0.13572581 0.23431549 0.16264701 -524.26851 0 864500 -524.26851 -524.26851 0.50374233 0.72545013 0.39849233 0.38728452 -524.26851 0 864576 -524.26851 -524.26851 0.0037881558 0.0047487096 -0.0004490038 0.0070647618 -524.26851 0 Loop time of 0.395865 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 = -524.265785159 -524.268514859 -524.268514859 Force two-norm initial, final = 0.644545 7.90377e-06 Force max component initial, final = 0.555577 5.62111e-06 Final line search alpha, max atom move = 1 5.62111e-06 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32208 | 0.32208 | 0.32208 | 0.0 | 81.36 Neigh | 0.032921 | 0.032921 | 0.032921 | 0.0 | 8.32 Comm | 0.011724 | 0.011724 | 0.011724 | 0.0 | 2.96 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Modify | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.08 Other | | 0.02878 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 864576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864576 -524.36841 -524.36841 -291.17838 117.28496 -89.548493 -901.27159 -524.36841 0 864600 -524.37171 -524.37171 -22.875392 54.35708 -35.765827 -87.217429 -524.37171 0 864700 -524.37226 -524.37226 -21.446314 -13.172887 -41.823055 -9.3430008 -524.37226 0 864800 -524.37226 -524.37226 0.63706518 0.91161857 5.4554572 -4.4558802 -524.37226 0 864900 -524.37226 -524.37226 0.014777619 0.023077803 -0.0036527015 0.024907757 -524.37226 0 865000 -524.37226 -524.37226 6.9427928e-06 0.00012585869 -0.00029706177 0.00019203146 -524.37226 0 865100 -524.37226 -524.37226 1.1875459e-06 3.7713064e-06 6.0381062e-08 -2.6904985e-07 -524.37226 0 865150 -524.37226 -524.37226 4.277551e-09 -8.3213469e-10 1.2377122e-09 1.2427075e-08 -524.37226 0 Loop time of 0.500259 on 1 procs for 574 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.368410678 -524.37226158 -524.37226158 Force two-norm initial, final = 0.771112 2.47891e-11 Force max component initial, final = 0.716846 9.88478e-12 Final line search alpha, max atom move = 1 9.88478e-12 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42205 | 0.42205 | 0.42205 | 0.0 | 84.37 Neigh | 0.025549 | 0.025549 | 0.025549 | 0.0 | 5.11 Comm | 0.014141 | 0.014141 | 0.014141 | 0.0 | 2.83 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.08 Other | | 0.03805 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 865150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865150 -524.47549 -524.47549 -401.13117 3.2351303 -153.67831 -1052.9503 -524.47549 0 865200 -524.48 -524.48 -14.92205 -14.16725 -24.14696 -6.4519399 -524.48 0 865300 -524.48029 -524.48029 0.45479688 0.62697378 2.87862 -2.1412031 -524.48029 0 865400 -524.4803 -524.4803 0.5175724 2.4383412 -2.0665171 1.1808931 -524.4803 0 865500 -524.4803 -524.4803 -0.37643792 -0.58866033 -0.35301911 -0.1876343 -524.4803 0 865600 -524.4803 -524.4803 0.00037481987 0.0051507726 -0.00053279326 -0.0034935198 -524.4803 0 865609 -524.4803 -524.4803 -0.00010256185 -0.0036064487 -0.00068343315 0.0039821963 -524.4803 0 Loop time of 0.450925 on 1 procs for 459 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.475493364 -524.480299426 -524.480299426 Force two-norm initial, final = 0.891284 7.79444e-06 Force max component initial, final = 0.83721 3.1664e-06 Final line search alpha, max atom move = 1 3.1664e-06 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34193 | 0.34193 | 0.34193 | 0.0 | 75.83 Neigh | 0.033598 | 0.033598 | 0.033598 | 0.0 | 7.45 Comm | 0.044209 | 0.044209 | 0.044209 | 0.0 | 9.80 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.07 Other | | 0.03079 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 88 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 : 865609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865609 -524.58193 -524.58193 -488.67455 -20.573078 -140.89041 -1304.5602 -524.58193 0 865700 -524.58747 -524.58747 -91.607409 -26.030158 -117.22374 -131.56833 -524.58747 0 865800 -524.5876 -524.5876 -2.4541335 4.7314741 -3.7292883 -8.3645864 -524.5876 0 865900 -524.58761 -524.58761 -1.3098603 6.397365 -5.4693433 -4.8576026 -524.58761 0 866000 -524.58761 -524.58761 -0.017404715 -0.78999917 0.49093972 0.2468453 -524.58761 0 866100 -524.58761 -524.58761 0.010095236 0.1135497 0.04150255 -0.12476654 -524.58761 0 866139 -524.58761 -524.58761 -0.0083864916 -0.0054928732 0.01305075 -0.032717351 -524.58761 0 Loop time of 0.491045 on 1 procs for 530 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.581931971 -524.587609661 -524.587609661 Force two-norm initial, final = 1.08074 2.85669e-05 Force max component initial, final = 1.03684 2.6006e-05 Final line search alpha, max atom move = 1 2.6006e-05 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39336 | 0.39336 | 0.39336 | 0.0 | 80.11 Neigh | 0.046974 | 0.046974 | 0.046974 | 0.0 | 9.57 Comm | 0.014861 | 0.014861 | 0.014861 | 0.0 | 3.03 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.01 Modify | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.08 Other | | 0.03539 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 123 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 : 866139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866139 -524.68173 -524.68173 -451.99518 16.768975 -73.577958 -1299.1766 -524.68173 0 866200 -524.68652 -524.68652 -12.523643 -15.738425 -15.774485 -6.0580189 -524.68652 0 866300 -524.68671 -524.68671 0.098710964 -0.3095585 3.1427104 -2.537019 -524.68671 0 866400 -524.68671 -524.68671 0.33300853 0.44627036 0.21457166 0.33818358 -524.68671 0 866500 -524.68671 -524.68671 0.49287419 0.38411247 0.50394547 0.59056465 -524.68671 0 866600 -524.68671 -524.68671 -0.0013281161 -0.00011034605 -0.017126264 0.013252262 -524.68671 0 866700 -524.68671 -524.68671 -0.0014828324 -0.0030177925 0.0048408155 -0.0062715202 -524.68671 0 866742 -524.68671 -524.68671 -0.0015120485 -0.0023010907 -0.00092477265 -0.001310282 -524.68671 0 Loop time of 0.537328 on 1 procs for 603 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.681728726 -524.686708888 -524.686708888 Force two-norm initial, final = 1.06502 2.24257e-06 Force max component initial, final = 1.03208 1.82702e-06 Final line search alpha, max atom move = 1 1.82702e-06 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44824 | 0.44824 | 0.44824 | 0.0 | 83.42 Neigh | 0.032743 | 0.032743 | 0.032743 | 0.0 | 6.09 Comm | 0.015511 | 0.015511 | 0.015511 | 0.0 | 2.89 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 0.09 Other | | 0.04028 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 866742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866742 -524.7627 -524.7627 -336.00803 22.953143 -10.875863 -1020.1014 -524.7627 0 866800 -524.76539 -524.76539 24.981103 9.9253906 43.87932 21.138598 -524.76539 0 866900 -524.76549 -524.76549 -3.236429 -10.192676 -4.3706727 4.8540617 -524.76549 0 867000 -524.76549 -524.76549 1.8929327 0.5721243 5.7416948 -0.6350211 -524.76549 0 867100 -524.76549 -524.76549 -0.29772785 -0.88846249 -0.34064803 0.33592698 -524.76549 0 867200 -524.76549 -524.76549 0.010033447 0.036767311 0.027900158 -0.034567126 -524.76549 0 867212 -524.76549 -524.76549 0.020753092 0.018924865 0.018768994 0.024565416 -524.76549 0 Loop time of 0.414291 on 1 procs for 470 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 = -524.762702901 -524.765494438 -524.765494438 Force two-norm initial, final = 0.833691 4.25338e-05 Force max component initial, final = 0.81005 1.95096e-05 Final line search alpha, max atom move = 1 1.95096e-05 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34704 | 0.34704 | 0.34704 | 0.0 | 83.77 Neigh | 0.023316 | 0.023316 | 0.023316 | 0.0 | 5.63 Comm | 0.011948 | 0.011948 | 0.011948 | 0.0 | 2.88 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.09 Other | | 0.03158 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 867212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867212 -524.81209 -524.81209 -203.54125 -28.454764 52.184275 -634.35327 -524.81209 0 867300 -524.81305 -524.81305 5.7658194 8.6466901 3.5142914 5.1364767 -524.81305 0 867400 -524.81307 -524.81307 -0.35974889 0.1540802 -1.1600355 -0.073291349 -524.81307 0 867500 -524.81307 -524.81307 0.13961014 -0.010480571 0.18391603 0.24539496 -524.81307 0 867600 -524.81307 -524.81307 1.522425e-06 0.0002529669 -0.00028898051 4.058089e-05 -524.81307 0 867700 -524.81307 -524.81307 7.7547492e-09 1.395672e-07 -7.9139791e-08 -3.7163158e-08 -524.81307 0 867717 -524.81307 -524.81307 2.676509e-09 5.0903157e-09 -5.1532055e-09 8.0924169e-09 -524.81307 0 Loop time of 0.44476 on 1 procs for 505 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.812094295 -524.813066713 -524.813066713 Force two-norm initial, final = 0.519057 1.25246e-11 Force max component initial, final = 0.503592 6.42485e-12 Final line search alpha, max atom move = 1 6.42485e-12 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37407 | 0.37407 | 0.37407 | 0.0 | 84.11 Neigh | 0.023305 | 0.023305 | 0.023305 | 0.0 | 5.24 Comm | 0.012685 | 0.012685 | 0.012685 | 0.0 | 2.85 Output | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.01 Modify | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.09 Other | | 0.03425 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 867717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867717 -524.82322 -524.82322 -79.758408 -120.25373 113.59814 -232.61963 -524.82322 0 867800 -524.82331 -524.82331 -0.94289193 -3.6846747 -8.8332893 9.6892883 -524.82331 0 867900 -524.82332 -524.82332 -0.051058401 -0.59400704 -0.73313372 1.1739656 -524.82332 0 868000 -524.82332 -524.82332 -0.061670103 -0.11413566 -0.2880133 0.21713865 -524.82332 0 868100 -524.82332 -524.82332 0.0017097821 0.023521913 -0.011877718 -0.0065148483 -524.82332 0 868200 -524.82332 -524.82332 0.0010294482 -0.016738534 0.0091925259 0.010634353 -524.82332 0 868213 -524.82332 -524.82332 -0.0039384645 -0.004948073 -0.0053981361 -0.0014691845 -524.82332 0 Loop time of 0.457375 on 1 procs for 496 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.823221825 -524.823318058 -524.823318058 Force two-norm initial, final = 0.228518 6.02388e-06 Force max component initial, final = 0.18464 4.28423e-06 Final line search alpha, max atom move = 1 4.28423e-06 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.393 | 0.393 | 0.393 | 0.0 | 85.93 Neigh | 0.019207 | 0.019207 | 0.019207 | 0.0 | 4.20 Comm | 0.011938 | 0.011938 | 0.011938 | 0.0 | 2.61 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00035167 | 0.00035167 | 0.00035167 | 0.0 | 0.08 Other | | 0.03282 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 868213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868213 -524.79561 -524.79561 17.885031 -237.24839 150.67645 140.22703 -524.79561 0 868300 -524.79575 -524.79575 -0.92363607 -2.6272755 -1.0621372 0.9185044 -524.79575 0 868400 -524.79575 -524.79575 -0.71362434 -1.3603065 -0.72261148 -0.057955016 -524.79575 0 868500 -524.79575 -524.79575 -0.25857489 -0.017920739 -0.45240784 -0.30539608 -524.79575 0 868600 -524.79575 -524.79575 0.0061428947 -0.13459516 0.11269903 0.04032481 -524.79575 0 868700 -524.79575 -524.79575 -3.3473211e-05 0.00011899563 -0.00032759679 0.00010818152 -524.79575 0 868727 -524.79575 -524.79575 1.8585391e-05 9.4602217e-06 -8.3895257e-06 5.4685478e-05 -524.79575 0 Loop time of 0.435891 on 1 procs for 514 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.795608431 -524.795752702 -524.795752702 Force two-norm initial, final = 0.255907 5.88693e-08 Force max component initial, final = 0.188304 4.34023e-08 Final line search alpha, max atom move = 1 4.34023e-08 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37985 | 0.37985 | 0.37985 | 0.0 | 87.14 Neigh | 0.0099759 | 0.0099759 | 0.0099759 | 0.0 | 2.29 Comm | 0.011735 | 0.011735 | 0.011735 | 0.0 | 2.69 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.01 Modify | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.09 Other | | 0.03391 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 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 : 868727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868727 -524.73513 -524.73513 54.756066 -385.5027 111.63296 438.13794 -524.73513 0 868800 -524.73589 -524.73589 1.1666796 2.264156 0.29754773 0.93833519 -524.73589 0 868900 -524.7359 -524.7359 -2.4050207 -3.9984765 -0.85823375 -2.3583517 -524.7359 0 869000 -524.7359 -524.7359 0.06107483 0.022388306 0.35731193 -0.19647575 -524.7359 0 869100 -524.7359 -524.7359 -0.0075189862 -0.0064644093 -0.010595876 -0.0054966734 -524.7359 0 869153 -524.7359 -524.7359 -0.00090222844 0.0006355942 -0.0028658882 -0.0004763913 -524.7359 0 Loop time of 0.367041 on 1 procs for 426 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 = -524.735132883 -524.735896172 -524.735896172 Force two-norm initial, final = 0.487807 2.52882e-06 Force max component initial, final = 0.347758 2.27468e-06 Final line search alpha, max atom move = 1 2.27468e-06 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31565 | 0.31565 | 0.31565 | 0.0 | 86.00 Neigh | 0.012595 | 0.012595 | 0.012595 | 0.0 | 3.43 Comm | 0.01008 | 0.01008 | 0.01008 | 0.0 | 2.75 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.01 Modify | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.08 Other | | 0.02837 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 869153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869153 -524.65187 -524.65187 112.52971 -434.87416 88.429155 684.03412 -524.65187 0 869200 -524.65347 -524.65347 72.425991 18.126883 52.496488 146.6546 -524.65347 0 869300 -524.65354 -524.65354 -0.050016801 0.58695176 -0.35175522 -0.38524695 -524.65354 0 869400 -524.65354 -524.65354 0.024593997 -0.028717104 0.14529974 -0.042800645 -524.65354 0 869478 -524.65354 -524.65354 -0.013196857 -0.014942192 -0.0068559185 -0.017792461 -524.65354 0 Loop time of 0.298004 on 1 procs for 325 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 = -524.651872573 -524.653542271 -524.653542271 Force two-norm initial, final = 0.671875 1.99908e-05 Force max component initial, final = 0.542966 1.41211e-05 Final line search alpha, max atom move = 1 1.41211e-05 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23941 | 0.23941 | 0.23941 | 0.0 | 80.34 Neigh | 0.027718 | 0.027718 | 0.027718 | 0.0 | 9.30 Comm | 0.0090175 | 0.0090175 | 0.0090175 | 0.0 | 3.03 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.01 Modify | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.08 Other | | 0.02158 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 869478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869478 -524.55721 -524.55721 219.10412 -343.22671 114.1884 886.35066 -524.55721 0 869500 -524.55961 -524.55961 -43.914524 -34.348701 -16.349628 -81.045244 -524.55961 0 869600 -524.55992 -524.55992 -20.1335 -40.371671 -7.5829101 -12.445919 -524.55992 0 869700 -524.55992 -524.55992 0.70817689 4.5348441 -1.3825155 -1.0277979 -524.55992 0 869800 -524.55992 -524.55992 0.3117789 -0.072914746 0.44680384 0.56144762 -524.55992 0 869880 -524.55992 -524.55992 0.0092021744 -0.041467505 0.063248904 0.0058251249 -524.55992 0 Loop time of 0.362557 on 1 procs for 402 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 = -524.557214608 -524.559922805 -524.559922805 Force two-norm initial, final = 0.792709 6.51172e-05 Force max component initial, final = 0.703648 5.02202e-05 Final line search alpha, max atom move = 1 5.02202e-05 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29607 | 0.29607 | 0.29607 | 0.0 | 81.66 Neigh | 0.028448 | 0.028448 | 0.028448 | 0.0 | 7.85 Comm | 0.010818 | 0.010818 | 0.010818 | 0.0 | 2.98 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.09 Other | | 0.02685 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 869880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869880 -524.4629 -524.4629 337.13571 -170.97161 152.40246 1029.9763 -524.4629 0 869900 -524.46584 -524.46584 -28.710172 3.7243768 -52.879977 -36.974917 -524.46584 0 870000 -524.46648 -524.46648 -3.2493627 -3.6453403 6.6528652 -12.755613 -524.46648 0 870100 -524.46649 -524.46649 1.9841659 1.1413672 4.2404017 0.57072882 -524.46649 0 870200 -524.46649 -524.46649 -0.0045549581 -0.14247594 -0.06708142 0.19589249 -524.46649 0 870300 -524.46649 -524.46649 -0.00055119477 0.0048845781 -0.00093473926 -0.0056034232 -524.46649 0 870400 -524.46649 -524.46649 -6.5851372e-06 -5.4565095e-05 -0.00022668885 0.00026149854 -524.46649 0 870436 -524.46649 -524.46649 -1.5986685e-05 -0.00014877597 2.2140503e-05 7.8675412e-05 -524.46649 0 Loop time of 0.486275 on 1 procs for 556 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 = -524.462899648 -524.466494538 -524.466494538 Force two-norm initial, final = 0.875147 1.39368e-07 Force max component initial, final = 0.817852 1.18187e-07 Final line search alpha, max atom move = 1 1.18187e-07 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40883 | 0.40883 | 0.40883 | 0.0 | 84.07 Neigh | 0.02616 | 0.02616 | 0.02616 | 0.0 | 5.38 Comm | 0.013839 | 0.013839 | 0.013839 | 0.0 | 2.85 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.0004065 | 0.0004065 | 0.0004065 | 0.0 | 0.08 Other | | 0.03697 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 870436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870436 -524.37842 -524.37842 376.82102 -90.800692 153.04804 1068.2157 -524.37842 0 870500 -524.38209 -524.38209 -18.492317 -19.752439 -9.2610897 -26.463422 -524.38209 0 870600 -524.38217 -524.38217 4.0234429 1.3692489 4.9461015 5.7549783 -524.38217 0 870700 -524.38217 -524.38217 -0.44335354 -1.8007951 1.4500428 -0.97930836 -524.38217 0 870800 -524.38217 -524.38217 0.089351787 -0.45078867 0.77414191 -0.055297882 -524.38217 0 870900 -524.38217 -524.38217 0.072174207 0.27589082 0.13739034 -0.19675854 -524.38217 0 871000 -524.38217 -524.38217 0.036642293 -0.0010928808 0.17814661 -0.067126849 -524.38217 0 871078 -524.38217 -524.38217 -0.0079337157 0.013979168 0.014947398 -0.052727713 -524.38217 0 Loop time of 0.563363 on 1 procs for 642 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 = -524.378420697 -524.3821736 -524.3821736 Force two-norm initial, final = 0.895713 4.61002e-05 Force max component initial, final = 0.848493 4.18795e-05 Final line search alpha, max atom move = 1 4.18795e-05 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47299 | 0.47299 | 0.47299 | 0.0 | 83.96 Neigh | 0.030488 | 0.030488 | 0.030488 | 0.0 | 5.41 Comm | 0.016069 | 0.016069 | 0.016069 | 0.0 | 2.85 Output | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.01 Modify | 0.00051546 | 0.00051546 | 0.00051546 | 0.0 | 0.09 Other | | 0.04322 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 871078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871078 -524.30687 -524.30687 328.70519 -119.99259 110.57917 995.52899 -524.30687 0 871100 -524.30945 -524.30945 -22.813098 -34.635702 25.395334 -59.198925 -524.30945 0 871200 -524.30991 -524.30991 -1.6883543 -0.057699428 1.2345873 -6.2419509 -524.30991 0 871300 -524.30991 -524.30991 -0.46269772 -0.20243136 -1.0464256 -0.13923626 -524.30991 0 871400 -524.30991 -524.30991 -0.21492185 -0.084537228 -0.4287821 -0.13144623 -524.30991 0 871500 -524.30991 -524.30991 0.0075027851 0.026246124 0.0096392294 -0.013376998 -524.30991 0 871595 -524.30991 -524.30991 -0.011929697 -0.011377331 -0.0068617528 -0.017550008 -524.30991 0 Loop time of 0.458744 on 1 procs for 517 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 = -524.306870777 -524.309907573 -524.309907573 Force two-norm initial, final = 0.831299 2.41641e-05 Force max component initial, final = 0.791047 1.3944e-05 Final line search alpha, max atom move = 1 1.3944e-05 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38127 | 0.38127 | 0.38127 | 0.0 | 83.11 Neigh | 0.028861 | 0.028861 | 0.028861 | 0.0 | 6.29 Comm | 0.013352 | 0.013352 | 0.013352 | 0.0 | 2.91 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.01 Modify | 0.00038362 | 0.00038362 | 0.00038362 | 0.0 | 0.08 Other | | 0.03482 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 871595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871595 -524.25052 -524.25052 361.06383 88.52122 92.392163 902.2781 -524.25052 0 871600 -524.25191 -524.25191 -303.1575 -277.95223 -279.97052 -351.54975 -524.25191 0 871700 -524.25308 -524.25308 3.8393471 -4.0263649 10.594232 4.950174 -524.25308 0 871800 -524.25308 -524.25308 0.12607521 0.26415975 0.97746381 -0.86339792 -524.25308 0 871900 -524.25308 -524.25308 0.21333082 0.10907178 0.1931352 0.33778546 -524.25308 0 872000 -524.25308 -524.25308 0.024508454 0.025385054 0.024860787 0.023279523 -524.25308 0 872091 -524.25308 -524.25308 -3.2944449e-05 -1.0210586e-05 -3.8143947e-05 -5.0478814e-05 -524.25308 0 Loop time of 0.426006 on 1 procs for 496 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 = -524.250518506 -524.253082208 -524.253082208 Force two-norm initial, final = 0.750343 5.14191e-08 Force max component initial, final = 0.717169 4.01229e-08 Final line search alpha, max atom move = 1 4.01229e-08 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36472 | 0.36472 | 0.36472 | 0.0 | 85.61 Neigh | 0.016253 | 0.016253 | 0.016253 | 0.0 | 3.82 Comm | 0.01178 | 0.01178 | 0.01178 | 0.0 | 2.77 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.01 Modify | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.09 Other | | 0.03282 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 872091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872091 -524.21349 -524.21349 332.49136 226.61192 64.101742 706.76041 -524.21349 0 872100 -524.21457 -524.21457 -32.931247 -89.060685 -34.107084 24.374027 -524.21457 0 872200 -524.21501 -524.21501 1.4263527 0.79897514 1.7679773 1.7121057 -524.21501 0 872300 -524.21501 -524.21501 2.7840498 3.2084534 3.5784147 1.5652813 -524.21501 0 872386 -524.21501 -524.21501 0.0068801645 0.016628696 0.082985424 -0.078973627 -524.21501 0 Loop time of 0.264812 on 1 procs for 295 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.213489565 -524.215010925 -524.215010925 Force two-norm initial, final = 0.612128 9.4479e-05 Force max component initial, final = 0.561965 6.6006e-05 Final line search alpha, max atom move = 1 6.6006e-05 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2194 | 0.2194 | 0.2194 | 0.0 | 82.85 Neigh | 0.017783 | 0.017783 | 0.017783 | 0.0 | 6.72 Comm | 0.0076909 | 0.0076909 | 0.0076909 | 0.0 | 2.90 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.02 Modify | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.08 Other | | 0.01968 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 872386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872386 -524.19284 -524.19284 160.981 33.515224 28.041963 421.38581 -524.19284 0 872400 -524.19325 -524.19325 15.252001 14.339268 15.149431 16.267304 -524.19325 0 872500 -524.19335 -524.19335 -1.7252005 -3.5816615 -0.28781823 -1.3061217 -524.19335 0 872600 -524.19335 -524.19335 -0.33449731 0.61475544 -0.56418993 -1.0540574 -524.19335 0 872700 -524.19335 -524.19335 -0.25231476 -0.36752084 -0.44464839 0.055224957 -524.19335 0 872800 -524.19335 -524.19335 -0.00021182852 -1.357981e-06 -0.00057918255 -5.494503e-05 -524.19335 0 872877 -524.19335 -524.19335 1.8490607e-05 -0.00025879178 0.00035624399 -4.198038e-05 -524.19335 0 Loop time of 0.435535 on 1 procs for 491 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.192839077 -524.193349612 -524.193349612 Force two-norm initial, final = 0.34812 3.53717e-07 Force max component initial, final = 0.335148 2.83385e-07 Final line search alpha, max atom move = 1 2.83385e-07 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36449 | 0.36449 | 0.36449 | 0.0 | 83.69 Neigh | 0.02563 | 0.02563 | 0.02563 | 0.0 | 5.88 Comm | 0.012455 | 0.012455 | 0.012455 | 0.0 | 2.86 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.09 Other | | 0.03254 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 872877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872877 -524.18371 -524.18371 70.237776 -25.640745 1.9282086 234.42586 -524.18371 0 872900 -524.18381 -524.18381 -19.339867 -35.216227 5.0493519 -27.852726 -524.18381 0 873000 -524.18384 -524.18384 0.43274369 2.4474849 -0.22441194 -0.92484189 -524.18384 0 873100 -524.18384 -524.18384 -0.24501544 0.11529923 -1.341113 0.49076742 -524.18384 0 873200 -524.18384 -524.18384 0.089120894 0.29643597 -0.014019053 -0.015054236 -524.18384 0 873300 -524.18384 -524.18384 0.0027796867 0.027282181 0.0040444851 -0.022987606 -524.18384 0 873400 -524.18384 -524.18384 0.001034933 0.001047859 -0.0012463361 0.0033032761 -524.18384 0 873420 -524.18384 -524.18384 0.00057757955 0.00067731192 0.00072062882 0.00033479791 -524.18384 0 Loop time of 0.459166 on 1 procs for 543 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.183714699 -524.183837631 -524.183837631 Force two-norm initial, final = 0.190978 8.39535e-07 Force max component initial, final = 0.186477 5.73279e-07 Final line search alpha, max atom move = 1 5.73279e-07 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39921 | 0.39921 | 0.39921 | 0.0 | 86.94 Neigh | 0.010811 | 0.010811 | 0.010811 | 0.0 | 2.35 Comm | 0.01243 | 0.01243 | 0.01243 | 0.0 | 2.71 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.09 Other | | 0.03623 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 873420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873420 -524.18613 -524.18613 50.011668 56.076533 -15.938193 109.89666 -524.18613 0 873500 -524.18615 -524.18615 1.1966927 -0.82888714 0.21199753 4.2069678 -524.18615 0 873600 -524.18615 -524.18615 -1.2617042 -0.91403072 -1.0188401 -1.8522417 -524.18615 0 873700 -524.18615 -524.18615 0.64700162 0.6474512 0.68212048 0.61143319 -524.18615 0 873800 -524.18615 -524.18615 -2.2350717 -1.8816624 -2.0754698 -2.7480829 -524.18615 0 873900 -524.18615 -524.18615 0.025334905 0.033225501 0.017749347 0.025029868 -524.18615 0 873910 -524.18615 -524.18615 0.020178466 0.0090308103 0.041283691 0.010220896 -524.18615 0 Loop time of 0.408899 on 1 procs for 490 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.186132928 -524.18615013 -524.18615013 Force two-norm initial, final = 0.099858 3.47823e-05 Force max component initial, final = 0.0874245 3.28437e-05 Final line search alpha, max atom move = 1 3.28437e-05 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3581 | 0.3581 | 0.3581 | 0.0 | 87.58 Neigh | 0.0069647 | 0.0069647 | 0.0069647 | 0.0 | 1.70 Comm | 0.010977 | 0.010977 | 0.010977 | 0.0 | 2.68 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.09 Other | | 0.03243 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 873910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873910 -524.20042 -524.20042 2.7785552 67.234609 -33.16215 -25.736794 -524.20042 0 874000 -524.20051 -524.20051 3.5679933 2.0530521 4.877319 3.7736087 -524.20051 0 874100 -524.20051 -524.20051 1.1901579 0.50086236 1.2933658 1.7762456 -524.20051 0 874200 -524.20051 -524.20051 0.15766784 0.76824846 0.12220236 -0.41744728 -524.20051 0 874276 -524.20051 -524.20051 0.066195047 0.025429286 0.05197521 0.12118065 -524.20051 0 Loop time of 0.304808 on 1 procs for 366 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.200416427 -524.200508241 -524.200508241 Force two-norm initial, final = 0.0819182 0.000129883 Force max component initial, final = 0.0534881 9.64046e-05 Final line search alpha, max atom move = 1 9.64046e-05 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26764 | 0.26764 | 0.26764 | 0.0 | 87.80 Neigh | 0.0046153 | 0.0046153 | 0.0046153 | 0.0 | 1.51 Comm | 0.0081625 | 0.0081625 | 0.0081625 | 0.0 | 2.68 Output | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.01 Modify | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.08 Other | | 0.02411 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 874276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874276 -524.22954 -524.22954 -138.01408 -141.06357 -52.322868 -220.6558 -524.22954 0 874300 -524.23004 -524.23004 1.8087607 -22.083945 8.7178175 18.79241 -524.23004 0 874400 -524.23009 -524.23009 1.2619659 5.0692541 0.15616321 -1.4395196 -524.23009 0 874500 -524.23009 -524.23009 1.0176445 0.64376681 2.0357139 0.37345266 -524.23009 0 874600 -524.23009 -524.23009 1.2745138 3.1374193 0.19754959 0.48857237 -524.23009 0 874700 -524.23009 -524.23009 -0.022871398 -0.024761375 -0.03748002 -0.0063728006 -524.23009 0 874725 -524.23009 -524.23009 -0.010250734 -0.0040117891 0.015654179 -0.042394593 -524.23009 0 Loop time of 0.393935 on 1 procs for 449 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 = -524.229539805 -524.230090961 -524.230090961 Force two-norm initial, final = 0.239055 3.62082e-05 Force max component initial, final = 0.175538 3.37244e-05 Final line search alpha, max atom move = 1 3.37244e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32993 | 0.32993 | 0.32993 | 0.0 | 83.75 Neigh | 0.021849 | 0.021849 | 0.021849 | 0.0 | 5.55 Comm | 0.011352 | 0.011352 | 0.011352 | 0.0 | 2.88 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.09 Other | | 0.0304 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 874725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874725 -524.27663 -524.27663 -164.10676 -94.18824 -58.247277 -339.88478 -524.27663 0 874800 -524.27767 -524.27767 -6.7405194 -6.3860228 -22.874145 9.0386094 -524.27767 0 874900 -524.27768 -524.27768 0.45893238 -0.024997006 0.34605106 1.0557431 -524.27768 0 875000 -524.27768 -524.27768 0.17178721 0.094829921 0.21886356 0.20166815 -524.27768 0 875080 -524.27768 -524.27768 0.062714722 0.055081355 0.071405467 0.061657343 -524.27768 0 Loop time of 0.318443 on 1 procs for 355 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 = -524.276625482 -524.277681203 -524.277681203 Force two-norm initial, final = 0.319774 8.9195e-05 Force max component initial, final = 0.270345 5.67837e-05 Final line search alpha, max atom move = 1 5.67837e-05 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25867 | 0.25867 | 0.25867 | 0.0 | 81.23 Neigh | 0.025716 | 0.025716 | 0.025716 | 0.0 | 8.08 Comm | 0.0096855 | 0.0096855 | 0.0096855 | 0.0 | 3.04 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.01 Modify | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.08 Other | | 0.02408 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 66 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 875080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875080 -524.33894 -524.33894 -108.25864 121.52534 -53.405687 -392.89556 -524.33894 0 875100 -524.34005 -524.34005 -42.050283 -82.952838 -29.45064 -13.747372 -524.34005 0 875200 -524.34025 -524.34025 5.8133667 8.4116268 1.5472108 7.4812625 -524.34025 0 875300 -524.34026 -524.34026 -0.66768302 -1.3403167 -3.5102381 2.8475057 -524.34026 0 875400 -524.34026 -524.34026 0.79227311 1.8601641 0.97178126 -0.45512603 -524.34026 0 875500 -524.34026 -524.34026 0.21451813 -0.69535126 0.28301272 1.0558929 -524.34026 0 875600 -524.34026 -524.34026 0.17612293 0.2161978 0.10255431 0.20961669 -524.34026 0 875700 -524.34026 -524.34026 -0.0097897544 -0.016972995 -0.020560251 0.0081639823 -524.34026 0 875761 -524.34026 -524.34026 0.00076554583 -0.00046378979 0.00095645934 0.0018039679 -524.34026 0 Loop time of 0.595596 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 = -524.338935901 -524.340262459 -524.340262459 Force two-norm initial, final = 0.368014 2.01242e-06 Force max component initial, final = 0.312447 1.43464e-06 Final line search alpha, max atom move = 1 1.43464e-06 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49805 | 0.49805 | 0.49805 | 0.0 | 83.62 Neigh | 0.033266 | 0.033266 | 0.033266 | 0.0 | 5.59 Comm | 0.017268 | 0.017268 | 0.017268 | 0.0 | 2.90 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.10 Other | | 0.04634 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 875761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875761 -524.41184 -524.41184 -128.45887 166.43125 -71.623099 -480.18476 -524.41184 0 875800 -524.41345 -524.41345 23.303348 6.7551029 8.0950894 55.059851 -524.41345 0 875900 -524.4136 -524.4136 14.497466 25.857436 12.07951 5.5554521 -524.4136 0 876000 -524.41361 -524.41361 -0.72681453 0.38148677 -1.4760489 -1.0858815 -524.41361 0 876100 -524.41361 -524.41361 -0.63596625 -1.3583303 -1.1513106 0.60174213 -524.41361 0 876200 -524.41361 -524.41361 -0.008590534 -0.010914163 -0.0091564844 -0.0057009552 -524.41361 0 876204 -524.41361 -524.41361 -0.0028994837 -0.0047415724 0.0034631803 -0.0074200592 -524.41361 0 Loop time of 0.389445 on 1 procs for 443 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 = -524.411835906 -524.413607859 -524.413607859 Force two-norm initial, final = 0.447599 1.91645e-05 Force max component initial, final = 0.381794 5.89988e-06 Final line search alpha, max atom move = 1 5.89988e-06 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32226 | 0.32226 | 0.32226 | 0.0 | 82.75 Neigh | 0.026022 | 0.026022 | 0.026022 | 0.0 | 6.68 Comm | 0.011465 | 0.011465 | 0.011465 | 0.0 | 2.94 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.01 Modify | 0.00030351 | 0.00030351 | 0.00030351 | 0.0 | 0.08 Other | | 0.02933 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 876204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876204 -524.49383 -524.49383 -169.10081 139.9544 -82.424799 -564.83201 -524.49383 0 876300 -524.49597 -524.49597 -12.389795 -22.064868 -2.5974048 -12.507111 -524.49597 0 876400 -524.49598 -524.49598 -0.78945353 4.5783444 -4.60153 -2.3451749 -524.49598 0 876500 -524.49598 -524.49598 2.6092859 5.0077959 2.5830917 0.23697016 -524.49598 0 876600 -524.49598 -524.49598 0.12488408 0.099174746 0.07035734 0.20512017 -524.49598 0 876700 -524.49598 -524.49598 -0.001960022 -0.002912883 -0.0068416401 0.003874457 -524.49598 0 876737 -524.49598 -524.49598 0.0044582465 0.0060345434 0.0056746236 0.0016655724 -524.49598 0 Loop time of 0.455438 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 = -524.493825187 -524.495979195 -524.495979195 Force two-norm initial, final = 0.508356 8.23355e-06 Force max component initial, final = 0.448993 4.79544e-06 Final line search alpha, max atom move = 1 4.79544e-06 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38641 | 0.38641 | 0.38641 | 0.0 | 84.84 Neigh | 0.020371 | 0.020371 | 0.020371 | 0.0 | 4.47 Comm | 0.01298 | 0.01298 | 0.01298 | 0.0 | 2.85 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.01 Modify | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.08 Other | | 0.03524 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 53 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 876737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876737 -524.57945 -524.57945 -150.04164 236.42889 -79.210252 -607.34355 -524.57945 0 876800 -524.58135 -524.58135 -48.536162 -8.7217907 -81.238595 -55.648101 -524.58135 0 876900 -524.58138 -524.58138 0.45832221 2.5687126 -0.90374093 -0.29000502 -524.58138 0 877000 -524.58138 -524.58138 -1.2169546 -0.28502919 -0.93056673 -2.4352678 -524.58138 0 877100 -524.58138 -524.58138 0.00065265865 -0.020035682 0.015724327 0.0062693308 -524.58138 0 877161 -524.58138 -524.58138 -0.002103962 -0.00062868471 0.010245159 -0.01592836 -524.58138 0 Loop time of 0.362807 on 1 procs for 424 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 = -524.579448729 -524.581378336 -524.581378336 Force two-norm initial, final = 0.555557 1.60726e-05 Force max component initial, final = 0.482669 1.26599e-05 Final line search alpha, max atom move = 1 1.26599e-05 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30573 | 0.30573 | 0.30573 | 0.0 | 84.27 Neigh | 0.01802 | 0.01802 | 0.01802 | 0.0 | 4.97 Comm | 0.010475 | 0.010475 | 0.010475 | 0.0 | 2.89 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.00029945 | 0.00029945 | 0.00029945 | 0.0 | 0.08 Other | | 0.02823 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 877161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877161 -524.65925 -524.65925 -176.14771 281.68871 -65.852592 -744.27926 -524.65925 0 877200 -524.6611 -524.6611 -52.368366 -102.5854 -38.579888 -15.939815 -524.6611 0 877300 -524.66137 -524.66137 0.78349566 -15.413425 4.9910654 12.772846 -524.66137 0 877400 -524.66137 -524.66137 -1.136127 -2.8578757 0.35786225 -0.90836745 -524.66137 0 877500 -524.66137 -524.66137 -0.1898971 -1.2657582 0.63164575 0.064421135 -524.66137 0 877600 -524.66137 -524.66137 -0.0089647599 -0.032165875 0.04402452 -0.038752925 -524.66137 0 877700 -524.66137 -524.66137 -0.00011145014 4.2932254e-05 0.0019682768 -0.0023455595 -524.66137 0 877800 -524.66137 -524.66137 -3.508388e-08 6.3516713e-07 -2.6235414e-07 -4.7806463e-07 -524.66137 0 877879 -524.66137 -524.66137 1.2401692e-08 -1.9984352e-07 2.2938696e-07 7.6616412e-09 -524.66137 0 Loop time of 0.6135 on 1 procs for 718 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.659245248 -524.661371066 -524.661371066 Force two-norm initial, final = 0.658232 2.75781e-10 Force max component initial, final = 0.591391 1.82232e-10 Final line search alpha, max atom move = 1 1.82232e-10 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51594 | 0.51594 | 0.51594 | 0.0 | 84.10 Neigh | 0.031524 | 0.031524 | 0.031524 | 0.0 | 5.14 Comm | 0.017819 | 0.017819 | 0.017819 | 0.0 | 2.90 Output | 8.1539e-05 | 8.1539e-05 | 8.1539e-05 | 0.0 | 0.01 Modify | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.08 Other | | 0.04762 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 877879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877879 -524.72605 -524.72605 -249.57142 213.58426 -101.36501 -860.93349 -524.72605 0 877900 -524.72777 -524.72777 -10.707644 43.192759 -2.4467808 -72.86891 -524.72777 0 878000 -524.72818 -524.72818 1.6611841 -14.310577 13.785893 5.5082361 -524.72818 0 878100 -524.72819 -524.72819 0.44653756 2.5111086 -0.32440822 -0.8470877 -524.72819 0 878200 -524.72819 -524.72819 0.11931978 -0.37980743 -0.10440154 0.84216832 -524.72819 0 878300 -524.72819 -524.72819 -0.11624278 -0.14286623 0.046487262 -0.25234937 -524.72819 0 878400 -524.72819 -524.72819 -0.013035869 0.028149329 -0.012389931 -0.054867005 -524.72819 0 878449 -524.72819 -524.72819 8.6685342e-05 0.00052302721 -0.00097248835 0.00070951717 -524.72819 0 Loop time of 0.506393 on 1 procs for 570 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 = -524.726048476 -524.728190405 -524.728190405 Force two-norm initial, final = 0.7259 1.31033e-06 Force max component initial, final = 0.683926 7.72366e-07 Final line search alpha, max atom move = 1 7.72366e-07 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41267 | 0.41267 | 0.41267 | 0.0 | 81.49 Neigh | 0.039539 | 0.039539 | 0.039539 | 0.0 | 7.81 Comm | 0.015248 | 0.015248 | 0.015248 | 0.0 | 3.01 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.09 Other | | 0.0384 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 102 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 878449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878449 -524.77084 -524.77084 -239.14151 118.68094 -138.75914 -697.34634 -524.77084 0 878500 -524.7719 -524.7719 -9.300172 -16.145719 -23.667327 11.91253 -524.7719 0 878600 -524.772 -524.772 -2.1058464 0.58348463 -2.1258331 -4.7751908 -524.772 0 878700 -524.772 -524.772 -0.26400221 -0.30057272 0.42251432 -0.91394824 -524.772 0 878800 -524.772 -524.772 -0.5986881 -0.32037891 -0.60258916 -0.87309623 -524.772 0 878889 -524.772 -524.772 -0.017131586 0.0059028223 -0.022886956 -0.034410624 -524.772 0 Loop time of 0.384538 on 1 procs for 440 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.770839991 -524.771998118 -524.771998118 Force two-norm initial, final = 0.582153 3.35704e-05 Force max component initial, final = 0.553826 2.7331e-05 Final line search alpha, max atom move = 1 2.7331e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3171 | 0.3171 | 0.3171 | 0.0 | 82.46 Neigh | 0.025757 | 0.025757 | 0.025757 | 0.0 | 6.70 Comm | 0.011553 | 0.011553 | 0.011553 | 0.0 | 3.00 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.01 Modify | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.09 Other | | 0.02974 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 878889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878889 -524.78366 -524.78366 -131.26117 48.359154 -107.3338 -334.80885 -524.78366 0 878900 -524.78376 -524.78376 -64.684828 -48.154033 -106.4376 -39.462847 -524.78376 0 879000 -524.78384 -524.78384 -1.3663341 -3.5156275 -2.4110397 1.827665 -524.78384 0 879100 -524.78385 -524.78385 0.79612197 -0.28936278 1.1626483 1.5150804 -524.78385 0 879200 -524.78385 -524.78385 -0.27621766 0.0054510732 -0.36501932 -0.46908473 -524.78385 0 879300 -524.78385 -524.78385 -0.13794005 -0.38479924 -0.19696853 0.16794762 -524.78385 0 879332 -524.78385 -524.78385 -0.080606584 -0.10142729 -0.085583313 -0.054809151 -524.78385 0 Loop time of 0.386141 on 1 procs for 443 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 = -524.7836649 -524.783846586 -524.783846586 Force two-norm initial, final = 0.283604 0.000114227 Force max component initial, final = 0.265845 8.05222e-05 Final line search alpha, max atom move = 1 8.05222e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3198 | 0.3198 | 0.3198 | 0.0 | 82.82 Neigh | 0.024499 | 0.024499 | 0.024499 | 0.0 | 6.34 Comm | 0.011416 | 0.011416 | 0.011416 | 0.0 | 2.96 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.09 Other | | 0.03001 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 879332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879332 -524.75974 -524.75974 -3.9034837 -33.737783 -49.466433 71.493765 -524.75974 0 879400 -524.75989 -524.75989 1.2605435 0.75578569 2.9818212 0.044023542 -524.75989 0 879500 -524.75989 -524.75989 -0.044937904 -0.038404578 -0.041236662 -0.055172473 -524.75989 0 879510 -524.75989 -524.75989 -0.0055114077 0.014308489 -0.031291425 0.00044871287 -524.75989 0 Loop time of 0.146904 on 1 procs for 178 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 = -524.759742536 -524.759890684 -524.759890684 Force two-norm initial, final = 0.100477 3.20119e-05 Force max component initial, final = 0.0567618 2.48441e-05 Final line search alpha, max atom move = 1 2.48441e-05 Iterations, force evaluations = 178 356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12851 | 0.12851 | 0.12851 | 0.0 | 87.48 Neigh | 0.0022757 | 0.0022757 | 0.0022757 | 0.0 | 1.55 Comm | 0.0040321 | 0.0040321 | 0.0040321 | 0.0 | 2.74 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.02 Modify | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.09 Other | | 0.01192 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 879510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879510 -524.70079 -524.70079 115.19106 -116.76276 12.688582 449.64735 -524.70079 0 879600 -524.70181 -524.70181 -4.082815 -2.8902536 -2.9504782 -6.4077133 -524.70181 0 879700 -524.70182 -524.70182 -0.45694467 -0.29555565 -0.35049307 -0.72478529 -524.70182 0 879800 -524.70182 -524.70182 -0.28243405 -0.67427724 -0.33868758 0.16566266 -524.70182 0 879900 -524.70182 -524.70182 -0.0062486858 0.0020598498 0.002761654 -0.023567561 -524.70182 0 880000 -524.70182 -524.70182 -9.152894e-05 -0.00032753096 -0.00023143096 0.0002843751 -524.70182 0 880100 -524.70182 -524.70182 -4.1600046e-05 -6.2626766e-06 -2.568026e-05 -9.28572e-05 -524.70182 0 880200 -524.70182 -524.70182 6.6074744e-06 7.7948225e-06 6.4504087e-06 5.577192e-06 -524.70182 0 880274 -524.70182 -524.70182 1.1059457e-08 1.3209724e-07 -1.3770354e-07 3.8784679e-08 -524.70182 0 Loop time of 0.644335 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 = -524.700785307 -524.701822773 -524.701822773 Force two-norm initial, final = 0.398561 2.67135e-10 Force max component initial, final = 0.356998 1.09341e-10 Final line search alpha, max atom move = 1 1.09341e-10 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54925 | 0.54925 | 0.54925 | 0.0 | 85.24 Neigh | 0.02564 | 0.02564 | 0.02564 | 0.0 | 3.98 Comm | 0.018257 | 0.018257 | 0.018257 | 0.0 | 2.83 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.08 Other | | 0.05058 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880274 -524.61372 -524.61372 220.72585 -167.32905 73.050315 756.45628 -524.61372 0 880300 -524.61593 -524.61593 -27.116799 -44.671043 -70.405828 33.726472 -524.61593 0 880400 -524.61619 -524.61619 -9.2174883 -10.079104 -11.981907 -5.5914545 -524.61619 0 880500 -524.6162 -524.6162 -1.886221 -5.2488841 -0.0040377699 -0.40574102 -524.6162 0 880600 -524.6162 -524.6162 -0.41533162 -0.015634048 -0.81924887 -0.41111194 -524.6162 0 880690 -524.6162 -524.6162 -0.015788696 -0.015237184 -0.016470967 -0.015657936 -524.6162 0 Loop time of 0.368281 on 1 procs for 416 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.613724801 -524.616197307 -524.616197307 Force two-norm initial, final = 0.656378 3.38053e-05 Force max component initial, final = 0.600662 1.30811e-05 Final line search alpha, max atom move = 1 1.30811e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30081 | 0.30081 | 0.30081 | 0.0 | 81.68 Neigh | 0.028486 | 0.028486 | 0.028486 | 0.0 | 7.73 Comm | 0.011009 | 0.011009 | 0.011009 | 0.0 | 2.99 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.01 Modify | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.08 Other | | 0.02764 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880690 -524.50902 -524.50902 322.39807 -152.3978 131.72959 987.86241 -524.50902 0 880700 -524.51197 -524.51197 -15.116476 -20.610412 7.6826458 -32.421662 -524.51197 0 880800 -524.51303 -524.51303 -0.82876024 1.1015071 -1.7278106 -1.8599773 -524.51303 0 880900 -524.51303 -524.51303 4.8605268 7.5646662 6.1977019 0.81921219 -524.51303 0 881000 -524.51303 -524.51303 -2.3778131 -1.2147679 -2.7623882 -3.156283 -524.51303 0 881100 -524.51304 -524.51304 -0.15045062 -0.15313419 0.5358819 -0.83409957 -524.51304 0 881200 -524.51304 -524.51304 0.21127665 0.17832668 0.35125645 0.10424682 -524.51304 0 881231 -524.51304 -524.51304 0.030553297 0.016923518 0.038495321 0.036241051 -524.51304 0 Loop time of 0.458908 on 1 procs for 541 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 = -524.509024227 -524.513035229 -524.513035229 Force two-norm initial, final = 0.846421 4.48946e-05 Force max component initial, final = 0.784587 3.05823e-05 Final line search alpha, max atom move = 1 3.05823e-05 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39118 | 0.39118 | 0.39118 | 0.0 | 85.24 Neigh | 0.01805 | 0.01805 | 0.01805 | 0.0 | 3.93 Comm | 0.012996 | 0.012996 | 0.012996 | 0.0 | 2.83 Output | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.02 Modify | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.08 Other | | 0.03623 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 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 : 881231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881231 -524.39873 -524.39873 404.49706 -84.514529 166.20165 1131.8041 -524.39873 0 881300 -524.40373 -524.40373 0.801778 -37.789652 12.826593 27.368393 -524.40373 0 881400 -524.40386 -524.40386 4.9461096 5.1021311 2.0088267 7.727371 -524.40386 0 881500 -524.40386 -524.40386 0.86369296 1.9956019 1.115347 -0.51987 -524.40386 0 881600 -524.40386 -524.40386 0.38371502 -0.43016649 0.21994902 1.3613625 -524.40386 0 881700 -524.40386 -524.40386 0.012384257 0.0084402795 0.01434323 0.014369261 -524.40386 0 881730 -524.40386 -524.40386 0.00098352292 0.0052622053 -0.00048691675 -0.0018247198 -524.40386 0 Loop time of 0.432739 on 1 procs for 499 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.398728084 -524.40386227 -524.40386227 Force two-norm initial, final = 0.960744 6.38182e-06 Force max component initial, final = 0.899206 4.18293e-06 Final line search alpha, max atom move = 1 4.18293e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36381 | 0.36381 | 0.36381 | 0.0 | 84.07 Neigh | 0.022687 | 0.022687 | 0.022687 | 0.0 | 5.24 Comm | 0.012306 | 0.012306 | 0.012306 | 0.0 | 2.84 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.01 Modify | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.08 Other | | 0.03354 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 59 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 881730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881730 -524.45432 -524.45432 -331.52652 -156.14714 11.233106 -849.66554 -524.45432 0 881800 -524.45629 -524.45629 -11.489932 -21.266436 -40.860224 27.656864 -524.45629 0 881900 -524.45638 -524.45638 3.3733319 -1.403889 8.2341188 3.2897659 -524.45638 0 882000 -524.45638 -524.45638 5.1798649 5.9156235 8.0839353 1.5400359 -524.45638 0 882100 -524.45638 -524.45638 0.30808369 0.28985941 0.27064928 0.36374238 -524.45638 0 882200 -524.45638 -524.45638 0.12074612 0.39312664 0.41776097 -0.44864925 -524.45638 0 882300 -524.45638 -524.45638 0.052262326 -0.034411815 0.0063341529 0.18486464 -524.45638 0 882400 -524.45638 -524.45638 0.15905965 0.17217931 0.22436045 0.080639199 -524.45638 0 882500 -524.45638 -524.45638 -0.13723227 -0.12229517 -0.17573069 -0.11367096 -524.45638 0 882505 -524.45638 -524.45638 0.0035157804 -0.002260541 -0.01059962 0.023407502 -524.45638 0 Loop time of 0.66276 on 1 procs for 775 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.454317296 -524.456379426 -524.456379426 Force two-norm initial, final = 0.706781 3.47944e-05 Force max component initial, final = 0.67532 1.86054e-05 Final line search alpha, max atom move = 1 1.86054e-05 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56295 | 0.56295 | 0.56295 | 0.0 | 84.94 Neigh | 0.029173 | 0.029173 | 0.029173 | 0.0 | 4.40 Comm | 0.018854 | 0.018854 | 0.018854 | 0.0 | 2.84 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.09 Other | | 0.05112 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 882505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882505 -524.348 -524.348 348.58517 -143.55367 79.382893 1109.9263 -524.348 0 882600 -524.35255 -524.35255 -23.723148 -34.196628 -37.454789 0.48197223 -524.35255 0 882700 -524.35262 -524.35262 0.10653877 0.52380981 -0.27970461 0.075511114 -524.35262 0 882800 -524.35262 -524.35262 0.35470502 -0.95474948 1.4730738 0.54579072 -524.35262 0 882900 -524.35262 -524.35262 -0.1864289 -0.12113524 -0.1708974 -0.26725407 -524.35262 0 882938 -524.35262 -524.35262 -0.0088864185 0.00049130434 -0.018951629 -0.0081989308 -524.35262 0 Loop time of 0.396114 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 = -524.348004536 -524.352617992 -524.352617992 Force two-norm initial, final = 0.935555 1.84562e-05 Force max component initial, final = 0.881922 1.50638e-05 Final line search alpha, max atom move = 1 1.50638e-05 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31596 | 0.31596 | 0.31596 | 0.0 | 79.77 Neigh | 0.038526 | 0.038526 | 0.038526 | 0.0 | 9.73 Comm | 0.012174 | 0.012174 | 0.012174 | 0.0 | 3.07 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.01 Modify | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.08 Other | | 0.02909 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 99 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 : 882938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882938 -524.25418 -524.25418 267.34959 -225.93056 5.7033757 1022.276 -524.25418 0 883000 -524.25788 -524.25788 -13.152286 -28.5897 23.942093 -34.809252 -524.25788 0 883100 -524.25801 -524.25801 -1.6290879 -1.4381341 -8.8996887 5.4505592 -524.25801 0 883200 -524.25802 -524.25802 -1.2532395 -5.6945166 1.3186376 0.61616059 -524.25802 0 883300 -524.25802 -524.25802 2.0014737 4.8265495 2.3694128 -1.1915411 -524.25802 0 883400 -524.25802 -524.25802 0.46258632 0.45781369 0.49320924 0.43673602 -524.25802 0 883500 -524.25802 -524.25802 -0.00054259244 -0.03310017 -0.024827614 0.056300006 -524.25802 0 883556 -524.25802 -524.25802 0.006525656 0.0074789109 0.0058983278 0.0061997292 -524.25802 0 Loop time of 0.541646 on 1 procs for 618 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.254178777 -524.258019093 -524.258019093 Force two-norm initial, final = 0.870764 1.13312e-05 Force max component initial, final = 0.812572 5.94733e-06 Final line search alpha, max atom move = 1 5.94733e-06 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44887 | 0.44887 | 0.44887 | 0.0 | 82.87 Neigh | 0.035412 | 0.035412 | 0.035412 | 0.0 | 6.54 Comm | 0.01582 | 0.01582 | 0.01582 | 0.0 | 2.92 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00047731 | 0.00047731 | 0.00047731 | 0.0 | 0.09 Other | | 0.04099 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 92 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 883556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883556 -524.17108 -524.17108 184.05799 -243.28983 -58.786111 854.24991 -524.17108 0 883600 -524.17362 -524.17362 -7.7298854 -2.1484105 -8.6242173 -12.417028 -524.17362 0 883700 -524.17377 -524.17377 1.5296111 2.4394646 -0.83658266 2.9859515 -524.17377 0 883800 -524.17377 -524.17377 0.58938691 1.1676048 1.1807581 -0.58020217 -524.17377 0 883900 -524.17377 -524.17377 0.0021387488 0.26061776 0.25303285 -0.50723437 -524.17377 0 884000 -524.17377 -524.17377 0.15759909 0.068451782 0.38271012 0.021635365 -524.17377 0 884096 -524.17377 -524.17377 0.00021622212 -0.00046317729 -0.00032451577 0.0014363594 -524.17377 0 Loop time of 0.46902 on 1 procs for 540 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.171078443 -524.173773163 -524.173773163 Force two-norm initial, final = 0.741524 2.28531e-06 Force max component initial, final = 0.679241 1.14197e-06 Final line search alpha, max atom move = 1 1.14197e-06 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39841 | 0.39841 | 0.39841 | 0.0 | 84.95 Neigh | 0.0205 | 0.0205 | 0.0205 | 0.0 | 4.37 Comm | 0.013272 | 0.013272 | 0.013272 | 0.0 | 2.83 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.08 Other | | 0.0364 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 884096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884096 -524.10151 -524.10151 218.16524 -29.745972 -54.956725 739.19842 -524.10151 0 884100 -524.10242 -524.10242 -886.10985 -1290.2982 -1224.5545 -143.4769 -524.10242 0 884200 -524.10359 -524.10359 -5.481141 0.56299994 -0.8971957 -16.109227 -524.10359 0 884300 -524.10359 -524.10359 -2.6895626 -3.5128736 -3.376803 -1.1790111 -524.10359 0 884400 -524.10359 -524.10359 0.05695214 2.3431262 0.87322518 -3.045495 -524.10359 0 884500 -524.10359 -524.10359 0.0077729799 0.0018460076 0.0058286817 0.01564425 -524.10359 0 884542 -524.10359 -524.10359 0.0030775467 -0.00032500377 0.0099620868 -0.0004044429 -524.10359 0 Loop time of 0.393117 on 1 procs for 446 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.101505589 -524.103592454 -524.103592454 Force two-norm initial, final = 0.621921 8.74745e-06 Force max component initial, final = 0.587896 7.92527e-06 Final line search alpha, max atom move = 1 7.92527e-06 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32815 | 0.32815 | 0.32815 | 0.0 | 83.47 Neigh | 0.022733 | 0.022733 | 0.022733 | 0.0 | 5.78 Comm | 0.011852 | 0.011852 | 0.011852 | 0.0 | 3.01 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.01 Modify | 0.00031042 | 0.00031042 | 0.00031042 | 0.0 | 0.08 Other | | 0.03001 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 884542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884542 -524.05039 -524.05039 261.18143 182.67644 -42.346533 643.2144 -524.05039 0 884600 -524.05195 -524.05195 -6.4128443 5.9280297 -6.9883592 -18.178203 -524.05195 0 884700 -524.05199 -524.05199 1.0516529 0.51531721 2.9055455 -0.26590405 -524.05199 0 884800 -524.05199 -524.05199 0.13911234 0.41687084 0.013870022 -0.013403826 -524.05199 0 884900 -524.05199 -524.05199 -0.028913181 -0.10094546 -0.040055342 0.054261263 -524.05199 0 884956 -524.05199 -524.05199 -0.0048511566 0.0028049156 -0.012959518 -0.0043988674 -524.05199 0 Loop time of 0.364537 on 1 procs for 414 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.050389673 -524.051986461 -524.051986461 Force two-norm initial, final = 0.55872 1.11683e-05 Force max component initial, final = 0.51168 1.03127e-05 Final line search alpha, max atom move = 1 1.03127e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3046 | 0.3046 | 0.3046 | 0.0 | 83.56 Neigh | 0.021632 | 0.021632 | 0.021632 | 0.0 | 5.93 Comm | 0.010456 | 0.010456 | 0.010456 | 0.0 | 2.87 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.01 Modify | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.09 Other | | 0.02749 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 884956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884956 -524.01935 -524.01935 200.66003 151.25847 -31.420748 482.14236 -524.01935 0 885000 -524.02014 -524.02014 14.796199 6.6112721 3.4561943 34.32113 -524.02014 0 885100 -524.02019 -524.02019 -4.6293531 -2.634229 -6.3729494 -4.880881 -524.02019 0 885200 -524.02019 -524.02019 1.4155686 2.4175914 0.42077323 1.4083411 -524.02019 0 885300 -524.02019 -524.02019 0.4075411 -0.31719558 1.3795432 0.1602757 -524.02019 0 885400 -524.02019 -524.02019 0.042482848 0.036643773 0.045794906 0.045009864 -524.02019 0 885450 -524.02019 -524.02019 -2.1245571e-06 -1.4874588e-05 -1.3280966e-05 2.1781882e-05 -524.02019 0 Loop time of 0.438539 on 1 procs for 494 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.01934923 -524.020194939 -524.020194939 Force two-norm initial, final = 0.419479 1.13065e-07 Force max component initial, final = 0.383645 2.66884e-08 Final line search alpha, max atom move = 1 2.66884e-08 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36252 | 0.36252 | 0.36252 | 0.0 | 82.67 Neigh | 0.030051 | 0.030051 | 0.030051 | 0.0 | 6.85 Comm | 0.012731 | 0.012731 | 0.012731 | 0.0 | 2.90 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.08 Other | | 0.03282 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 885450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885450 -524.00365 -524.00365 69.445464 -42.459986 -25.676109 276.47249 -524.00365 0 885500 -524.00387 -524.00387 -0.96297697 -3.2945924 -10.702509 11.10817 -524.00387 0 885600 -524.00388 -524.00388 -1.2274345 1.5861386 -3.0630722 -2.20537 -524.00388 0 885700 -524.00388 -524.00388 -0.59470132 -1.7311312 -0.11311505 0.060142307 -524.00388 0 885800 -524.00388 -524.00388 -0.21791733 0.16074676 -0.4985392 -0.31595954 -524.00388 0 885892 -524.00388 -524.00388 0.0015130831 -0.062234411 0.033711967 0.033061694 -524.00388 0 Loop time of 0.380228 on 1 procs for 442 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.00365212 -524.003884075 -524.003884075 Force two-norm initial, final = 0.230219 6.27781e-05 Force max component initial, final = 0.220035 4.95354e-05 Final line search alpha, max atom move = 1 4.95354e-05 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32449 | 0.32449 | 0.32449 | 0.0 | 85.34 Neigh | 0.015472 | 0.015472 | 0.015472 | 0.0 | 4.07 Comm | 0.01064 | 0.01064 | 0.01064 | 0.0 | 2.80 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.01 Modify | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.09 Other | | 0.02924 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 885892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885892 -524.00099 -524.00099 50.442022 18.644377 -15.803059 148.48475 -524.00099 0 885900 -524.001 -524.001 7.3114338 19.578245 3.3871322 -1.031076 -524.001 0 886000 -524.00103 -524.00103 0.0088747361 0.42146324 0.25675461 -0.65159364 -524.00103 0 886100 -524.00103 -524.00103 -0.12184661 -0.154899 -0.17065667 -0.03998416 -524.00103 0 886101 -524.00103 -524.00103 0.019612235 -0.002086986 -0.0028367055 0.063760398 -524.00103 0 Loop time of 0.184921 on 1 procs for 209 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 = -524.000986494 -524.001026998 -524.001026998 Force two-norm initial, final = 0.120721 6.12871e-05 Force max component initial, final = 0.118184 5.07485e-05 Final line search alpha, max atom move = 1 5.07485e-05 Iterations, force evaluations = 209 418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15757 | 0.15757 | 0.15757 | 0.0 | 85.21 Neigh | 0.0077641 | 0.0077641 | 0.0077641 | 0.0 | 4.20 Comm | 0.0050931 | 0.0050931 | 0.0050931 | 0.0 | 2.75 Output | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.02 Modify | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.08 Other | | 0.01432 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 886101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886101 -524.01169 -524.01169 40.512752 96.287927 -4.2626639 29.512992 -524.01169 0 886200 -524.01171 -524.01171 0.013157544 -0.0051202827 -0.00080409877 0.045397012 -524.01171 0 886280 -524.01171 -524.01171 0.029913269 0.052223428 0.034331488 0.0031848896 -524.01171 0 Loop time of 0.150116 on 1 procs for 179 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 = -524.011686535 -524.011714806 -524.011714806 Force two-norm initial, final = 0.0858594 5.00199e-05 Force max component initial, final = 0.0766429 4.15679e-05 Final line search alpha, max atom move = 1 4.15679e-05 Iterations, force evaluations = 179 358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13261 | 0.13261 | 0.13261 | 0.0 | 88.34 Neigh | 0.0015564 | 0.0015564 | 0.0015564 | 0.0 | 1.04 Comm | 0.0039344 | 0.0039344 | 0.0039344 | 0.0 | 2.62 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.01 Modify | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.08 Other | | 0.01188 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 886280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886280 -524.037 -524.037 -56.384002 -27.56496 6.6898011 -148.27685 -524.037 0 886300 -524.03726 -524.03726 9.7717873 -20.751892 -12.124799 62.192053 -524.03726 0 886400 -524.03731 -524.03731 -0.82599344 -0.21474319 -1.4214919 -0.84174522 -524.03731 0 886500 -524.03731 -524.03731 0.57964746 0.34750892 0.91063304 0.48080042 -524.03731 0 886600 -524.03731 -524.03731 0.10247571 -0.49946239 0.36216408 0.44472544 -524.03731 0 886700 -524.03731 -524.03731 0.00035877402 0.012775699 -0.016858914 0.0051595371 -524.03731 0 886724 -524.03731 -524.03731 0.0015907383 0.0021623039 2.1559788e-06 0.0026077551 -524.03731 0 Loop time of 0.383983 on 1 procs for 444 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.036996428 -524.037308458 -524.037308458 Force two-norm initial, final = 0.146001 2.83505e-06 Force max component initial, final = 0.118026 2.07571e-06 Final line search alpha, max atom move = 1 2.07571e-06 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3288 | 0.3288 | 0.3288 | 0.0 | 85.63 Neigh | 0.01478 | 0.01478 | 0.01478 | 0.0 | 3.85 Comm | 0.01054 | 0.01054 | 0.01054 | 0.0 | 2.74 Output | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.02 Modify | 0.00032854 | 0.00032854 | 0.00032854 | 0.0 | 0.09 Other | | 0.02947 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 886724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886724 -524.08148 -524.08148 -155.01616 -149.89 21.01074 -336.16923 -524.08148 0 886800 -524.08245 -524.08245 3.4669237 20.870996 -8.4576816 -2.012543 -524.08245 0 886900 -524.08247 -524.08247 -2.854568 0.25379866 -10.206872 1.3893694 -524.08247 0 887000 -524.08247 -524.08247 -2.1585072 1.5288778 -3.6329104 -4.371489 -524.08247 0 887100 -524.08247 -524.08247 -1.2345975 -1.1887643 -1.5803502 -0.93467818 -524.08247 0 887140 -524.08247 -524.08247 -0.015630667 0.044037685 -0.0037885885 -0.087141097 -524.08247 0 Loop time of 0.380267 on 1 procs for 416 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.081481328 -524.08247308 -524.08247308 Force two-norm initial, final = 0.323398 7.8789e-05 Force max component initial, final = 0.267559 6.9354e-05 Final line search alpha, max atom move = 1 6.9354e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30896 | 0.30896 | 0.30896 | 0.0 | 81.25 Neigh | 0.031353 | 0.031353 | 0.031353 | 0.0 | 8.24 Comm | 0.011359 | 0.011359 | 0.011359 | 0.0 | 2.99 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.01 Modify | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.07 Other | | 0.02827 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 80 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 : 887140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887140 -524.14605 -524.14605 -125.28398 18.993835 42.498635 -437.3444 -524.14605 0 887200 -524.1474 -524.1474 41.791819 31.375282 43.044054 50.956119 -524.1474 0 887300 -524.14754 -524.14754 -0.82144799 -0.68551728 -1.2251295 -0.55369723 -524.14754 0 887400 -524.14754 -524.14754 -0.057146436 -0.03003701 0.00071459587 -0.14211689 -524.14754 0 887500 -524.14754 -524.14754 -0.022889903 -0.02994384 -0.016990315 -0.021735553 -524.14754 0 887600 -524.14754 -524.14754 -2.3832566e-07 -2.7054968e-06 -5.6841076e-06 7.6746274e-06 -524.14754 0 887687 -524.14754 -524.14754 9.6282166e-08 1.2097875e-07 4.2437479e-08 1.2543027e-07 -524.14754 0 Loop time of 0.526479 on 1 procs for 547 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.146052871 -524.147540318 -524.147540318 Force two-norm initial, final = 0.386873 1.62845e-10 Force max component initial, final = 0.34801 9.98116e-11 Final line search alpha, max atom move = 1 9.98116e-11 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40655 | 0.40655 | 0.40655 | 0.0 | 77.22 Neigh | 0.065455 | 0.065455 | 0.065455 | 0.0 | 12.43 Comm | 0.016695 | 0.016695 | 0.016695 | 0.0 | 3.17 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.01 Modify | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.07 Other | | 0.03732 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 163 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 : 887687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887687 -524.22646 -524.22646 -73.536773 233.24469 60.800081 -514.65509 -524.22646 0 887700 -524.22775 -524.22775 -124.77617 21.354856 -97.099459 -298.5839 -524.22775 0 887800 -524.2283 -524.2283 -2.3748938 -4.1066238 -3.4282955 0.41023787 -524.2283 0 887900 -524.22832 -524.22832 1.0476514 1.8574295 0.47263582 0.81288897 -524.22832 0 888000 -524.22832 -524.22832 0.0048976405 -0.0029742322 0.023818111 -0.0061509572 -524.22832 0 888069 -524.22832 -524.22832 -0.0014693229 -0.0013313578 -0.0013917731 -0.0016848377 -524.22832 0 Loop time of 0.352423 on 1 procs for 382 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.226458271 -524.228319236 -524.228319236 Force two-norm initial, final = 0.488082 2.67222e-06 Force max component initial, final = 0.409437 1.34051e-06 Final line search alpha, max atom move = 1 1.34051e-06 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28326 | 0.28326 | 0.28326 | 0.0 | 80.38 Neigh | 0.03285 | 0.03285 | 0.03285 | 0.0 | 9.32 Comm | 0.010624 | 0.010624 | 0.010624 | 0.0 | 3.01 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.01 Modify | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.09 Other | | 0.02534 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 888069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888069 -524.31731 -524.31731 -96.321629 299.90733 41.473969 -630.34618 -524.31731 0 888100 -524.31929 -524.31929 88.384546 155.73392 -24.866742 134.28646 -524.31929 0 888200 -524.31971 -524.31971 -4.865226 7.0612199 -25.452522 3.7956243 -524.31971 0 888300 -524.31971 -524.31971 -1.1352503 -2.4350068 -0.29200816 -0.67873587 -524.31971 0 888400 -524.31971 -524.31971 -0.021475095 -2.5168115 4.1319712 -1.6795851 -524.31971 0 888500 -524.31971 -524.31971 0.042730254 0.054945841 0.00087174104 0.07237318 -524.31971 0 888600 -524.31971 -524.31971 -0.019223556 -0.0066751929 0.10596407 -0.15695955 -524.31971 0 888700 -524.31971 -524.31971 -0.022891699 -0.030780468 -0.021241676 -0.016652952 -524.31971 0 888745 -524.31971 -524.31971 0.0051492969 0.0062311676 0.0048586136 0.0043581095 -524.31971 0 Loop time of 0.590995 on 1 procs for 676 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.317307398 -524.319710277 -524.319710277 Force two-norm initial, final = 0.593401 8.23584e-06 Force max component initial, final = 0.501376 4.95459e-06 Final line search alpha, max atom move = 1 4.95459e-06 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49763 | 0.49763 | 0.49763 | 0.0 | 84.20 Neigh | 0.031155 | 0.031155 | 0.031155 | 0.0 | 5.27 Comm | 0.01669 | 0.01669 | 0.01669 | 0.0 | 2.82 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.08 Other | | 0.04494 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 80 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 888745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888745 -524.4159 -524.4159 -250.62936 123.12773 -59.366028 -815.64979 -524.4159 0 888800 -524.4191 -524.4191 -42.418388 56.608862 -159.53584 -24.328182 -524.4191 0 888900 -524.41923 -524.41923 2.1290014 2.0849901 0.40359395 3.8984201 -524.41923 0 889000 -524.41923 -524.41923 3.2174368 0.12691508 4.6584223 4.866973 -524.41923 0 889100 -524.41923 -524.41923 0.24326553 0.27284292 0.19630321 0.26065045 -524.41923 0 889200 -524.41923 -524.41923 0.0045682029 0.014694887 0.010218666 -0.011208943 -524.41923 0 889300 -524.41923 -524.41923 0.0013810128 0.0011420462 0.0011338754 0.0018671168 -524.41923 0 889303 -524.41923 -524.41923 -0.00078445715 -0.00070690904 -0.00058434418 -0.0010621182 -524.41923 0 Loop time of 0.491062 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 = -524.415896734 -524.419229108 -524.419229108 Force two-norm initial, final = 0.700697 1.12626e-06 Force max component initial, final = 0.648627 8.44673e-07 Final line search alpha, max atom move = 1 8.44673e-07 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4109 | 0.4109 | 0.4109 | 0.0 | 83.68 Neigh | 0.028647 | 0.028647 | 0.028647 | 0.0 | 5.83 Comm | 0.014106 | 0.014106 | 0.014106 | 0.0 | 2.87 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.01 Modify | 0.00040364 | 0.00040364 | 0.00040364 | 0.0 | 0.08 Other | | 0.03693 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 889303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889303 -524.51834 -524.51834 -326.03702 80.008502 -117.82099 -940.29858 -524.51834 0 889400 -524.5222 -524.5222 15.632144 32.679371 19.278297 -5.0612354 -524.5222 0 889500 -524.52225 -524.52225 -0.32767023 -5.9100367 2.1986356 2.7283904 -524.52225 0 889600 -524.52225 -524.52225 -2.6877295 -6.2863392 -2.8013218 1.0244726 -524.52225 0 889700 -524.52225 -524.52225 -0.31174182 -0.52374343 -0.28232462 -0.12915742 -524.52225 0 889791 -524.52225 -524.52225 -0.0050270467 -0.0050162325 -0.0066681508 -0.0033967568 -524.52225 0 Loop time of 0.459881 on 1 procs for 488 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.518336826 -524.522250152 -524.522250152 Force two-norm initial, final = 0.797828 7.48574e-06 Force max component initial, final = 0.747514 5.2994e-06 Final line search alpha, max atom move = 1 5.2994e-06 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36357 | 0.36357 | 0.36357 | 0.0 | 79.06 Neigh | 0.048783 | 0.048783 | 0.048783 | 0.0 | 10.61 Comm | 0.014162 | 0.014162 | 0.014162 | 0.0 | 3.08 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.08 Other | | 0.03293 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 889791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889791 -524.61693 -524.61693 -438.59143 29.053521 -151.28632 -1193.5415 -524.61693 0 889800 -524.62004 -524.62004 523.74862 519.50657 640.3238 411.4155 -524.62004 0 889900 -524.62166 -524.62166 -2.3893707 15.191154 -58.98685 36.627584 -524.62166 0 890000 -524.62169 -524.62169 2.4118999 1.9355701 2.5989914 2.7011381 -524.62169 0 890100 -524.62169 -524.62169 1.2332143 1.8714428 0.84793673 0.98026339 -524.62169 0 890200 -524.62169 -524.62169 0.21002294 -0.41794893 0.97727191 0.070745843 -524.62169 0 890300 -524.62169 -524.62169 0.07566772 0.068368209 0.10334234 0.055292607 -524.62169 0 890337 -524.62169 -524.62169 -0.02278607 -0.0091204053 -0.0022728269 -0.056964979 -524.62169 0 Loop time of 0.492318 on 1 procs for 546 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.616927077 -524.621687585 -524.621687585 Force two-norm initial, final = 0.989911 4.94743e-05 Force max component initial, final = 0.948516 4.52755e-05 Final line search alpha, max atom move = 1 4.52755e-05 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40358 | 0.40358 | 0.40358 | 0.0 | 81.97 Neigh | 0.037448 | 0.037448 | 0.037448 | 0.0 | 7.61 Comm | 0.014453 | 0.014453 | 0.014453 | 0.0 | 2.94 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.08 Other | | 0.03639 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 98 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 890337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890337 -524.70538 -524.70538 -407.1696 47.586627 -99.490595 -1169.6048 -524.70538 0 890400 -524.70905 -524.70905 -124.02813 -290.92379 -111.83412 30.673511 -524.70905 0 890500 -524.70932 -524.70932 -1.3036926 -4.2857276 -0.22109619 0.59574588 -524.70932 0 890600 -524.70933 -524.70933 -0.46931952 2.9306954 -1.9410495 -2.3976045 -524.70933 0 890700 -524.70933 -524.70933 1.7767963 1.2314154 2.4177767 1.6811968 -524.70933 0 890800 -524.70933 -524.70933 0.074374607 0.072130352 0.091465683 0.059527786 -524.70933 0 890900 -524.70933 -524.70933 -6.2781533e-05 4.0056698e-05 -9.2508631e-05 -0.00013589267 -524.70933 0 Loop time of 0.505517 on 1 procs for 563 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 = -524.705383083 -524.709326688 -524.709326688 Force two-norm initial, final = 0.959564 1.58863e-07 Force max component initial, final = 0.929101 1.07964e-07 Final line search alpha, max atom move = 1 1.07964e-07 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41673 | 0.41673 | 0.41673 | 0.0 | 82.44 Neigh | 0.035998 | 0.035998 | 0.035998 | 0.0 | 7.12 Comm | 0.01477 | 0.01477 | 0.01477 | 0.0 | 2.92 Output | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.01 Modify | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.09 Other | | 0.03753 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 94 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 890900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890900 -524.77179 -524.77179 -292.8695 40.949386 -43.086431 -876.47146 -524.77179 0 891000 -524.77373 -524.77373 -4.313304 -37.329976 19.688771 4.7012939 -524.77373 0 891100 -524.77376 -524.77376 4.3887722 2.5540359 7.6676629 2.9446177 -524.77376 0 891200 -524.77376 -524.77376 0.77585429 0.16715908 -0.92543769 3.0858415 -524.77376 0 891300 -524.77376 -524.77376 0.049710915 -0.23696925 -0.31658029 0.70268228 -524.77376 0 891400 -524.77376 -524.77376 -0.21050927 -0.27325262 0.024495411 -0.3827706 -524.77376 0 891500 -524.77376 -524.77376 -0.10707785 -0.3179656 -0.12732845 0.12406051 -524.77376 0 891586 -524.77376 -524.77376 -0.035065828 0.067326157 -0.12192584 -0.050597804 -524.77376 0 Loop time of 0.608858 on 1 procs for 686 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.77179324 -524.773764735 -524.773764735 Force two-norm initial, final = 0.715466 0.000119839 Force max component initial, final = 0.695985 9.67946e-05 Final line search alpha, max atom move = 1 9.67946e-05 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5086 | 0.5086 | 0.5086 | 0.0 | 83.53 Neigh | 0.035651 | 0.035651 | 0.035651 | 0.0 | 5.86 Comm | 0.01749 | 0.01749 | 0.01749 | 0.0 | 2.87 Output | 7.1526e-05 | 7.1526e-05 | 7.1526e-05 | 0.0 | 0.01 Modify | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.08 Other | | 0.04656 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 92 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 891586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891586 -524.80491 -524.80491 -161.61157 -17.551039 15.520628 -482.8043 -524.80491 0 891600 -524.80526 -524.80526 111.72883 148.54996 89.005644 97.630886 -524.80526 0 891700 -524.80541 -524.80541 -0.11778983 -0.87952187 0.091400465 0.43475192 -524.80541 0 891800 -524.80541 -524.80541 0.053183918 0.073471863 0.065490329 0.020589561 -524.80541 0 891900 -524.80541 -524.80541 -0.0031652362 0.0026425718 -0.0062951179 -0.0058431626 -524.80541 0 891903 -524.80541 -524.80541 0.0026470231 -0.017269574 0.011793797 0.013416846 -524.80541 0 Loop time of 0.282049 on 1 procs for 317 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 = -524.804907295 -524.805407514 -524.805407514 Force two-norm initial, final = 0.391352 1.99057e-05 Force max component initial, final = 0.38329 1.37078e-05 Final line search alpha, max atom move = 1 1.37078e-05 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23438 | 0.23438 | 0.23438 | 0.0 | 83.10 Neigh | 0.017843 | 0.017843 | 0.017843 | 0.0 | 6.33 Comm | 0.0081904 | 0.0081904 | 0.0081904 | 0.0 | 2.90 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.02 Modify | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.08 Other | | 0.02137 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 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 : 891903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891903 -524.79963 -524.79963 -37.884648 -109.7946 75.049355 -78.9087 -524.79963 0 892000 -524.79964 -524.79964 -0.77857008 -1.9618306 -2.1614436 1.787564 -524.79964 0 892100 -524.79964 -524.79964 0.20786657 0.099330387 0.41002958 0.11423974 -524.79964 0 892200 -524.79964 -524.79964 -0.066134106 0.13165518 -0.095601818 -0.23445568 -524.79964 0 892216 -524.79964 -524.79964 0.0020083564 0.022482672 -0.063896674 0.047439071 -524.79964 0 Loop time of 0.260812 on 1 procs for 313 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.799626807 -524.799642973 -524.799642973 Force two-norm initial, final = 0.124136 7.42381e-05 Force max component initial, final = 0.0871534 5.07168e-05 Final line search alpha, max atom move = 1 5.07168e-05 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23065 | 0.23065 | 0.23065 | 0.0 | 88.44 Neigh | 0.0023606 | 0.0023606 | 0.0023606 | 0.0 | 0.91 Comm | 0.0068984 | 0.0068984 | 0.0068984 | 0.0 | 2.64 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.01 Modify | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.09 Other | | 0.02064 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 892216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892216 -524.75692 -524.75692 75.730093 -201.85168 130.39876 298.6432 -524.75692 0 892300 -524.75736 -524.75736 3.779797 3.6770111 6.6008316 1.0615483 -524.75736 0 892400 -524.75736 -524.75736 -0.09316824 -1.1348791 0.44603194 0.40934246 -524.75736 0 892500 -524.75736 -524.75736 -0.035879233 -0.051992416 0.052762571 -0.10840785 -524.75736 0 892600 -524.75736 -524.75736 -0.0047615956 -0.0074673066 -0.01068125 0.0038637696 -524.75736 0 892700 -524.75736 -524.75736 -1.1442213e-05 0.00027560963 -0.00017062318 -0.00013931309 -524.75736 0 892715 -524.75736 -524.75736 0.0008487648 0.00091477382 -0.0018334801 0.0034650006 -524.75736 0 Loop time of 0.424875 on 1 procs for 499 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 = -524.756915256 -524.757357105 -524.757357105 Force two-norm initial, final = 0.320231 3.20201e-06 Force max component initial, final = 0.237053 2.75027e-06 Final line search alpha, max atom move = 1 2.75027e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36935 | 0.36935 | 0.36935 | 0.0 | 86.93 Neigh | 0.010688 | 0.010688 | 0.010688 | 0.0 | 2.52 Comm | 0.011529 | 0.011529 | 0.011529 | 0.0 | 2.71 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.09 Other | | 0.03288 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 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 : 892715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892715 -524.68318 -524.68318 147.95281 -296.49406 137.05879 603.29371 -524.68318 0 892800 -524.68457 -524.68457 0.2963445 7.1774741 1.4997816 -7.7882222 -524.68457 0 892900 -524.68458 -524.68458 0.74280105 -1.5396774 3.3712701 0.39681043 -524.68458 0 893000 -524.68458 -524.68458 0.38969005 1.5529562 0.073963798 -0.45784987 -524.68458 0 893100 -524.68458 -524.68458 0.57447329 0.88459512 0.38697777 0.45184697 -524.68458 0 893183 -524.68458 -524.68458 -0.001173289 -0.010916114 0.0037598051 0.0036364418 -524.68458 0 Loop time of 0.422526 on 1 procs for 468 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 = -524.683178692 -524.684584647 -524.684584647 Force two-norm initial, final = 0.570145 1.09968e-05 Force max component initial, final = 0.478907 8.66815e-06 Final line search alpha, max atom move = 1 8.66815e-06 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34784 | 0.34784 | 0.34784 | 0.0 | 82.32 Neigh | 0.030843 | 0.030843 | 0.030843 | 0.0 | 7.30 Comm | 0.01229 | 0.01229 | 0.01229 | 0.0 | 2.91 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.00034547 | 0.00034547 | 0.00034547 | 0.0 | 0.08 Other | | 0.03115 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 80 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 893183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893183 -524.58945 -524.58945 184.56724 -354.703 93.045748 815.35896 -524.58945 0 893200 -524.59156 -524.59156 113.30754 146.23385 97.789965 95.898795 -524.59156 0 893300 -524.59188 -524.59188 -0.67866387 -14.563409 -0.66357717 13.190994 -524.59188 0 893400 -524.59189 -524.59189 -0.9118445 3.3714416 -5.2530011 -0.85397401 -524.59189 0 893500 -524.59189 -524.59189 2.6098417 0.81493098 4.9303158 2.0842783 -524.59189 0 893600 -524.59189 -524.59189 -0.28251611 -0.54387774 0.49170833 -0.79537891 -524.59189 0 893700 -524.59189 -524.59189 -0.31823757 -0.21191837 0.12400235 -0.86679668 -524.59189 0 893800 -524.59189 -524.59189 0.13675315 0.37347746 -0.2775093 0.31429129 -524.59189 0 893900 -524.59189 -524.59189 -0.038152771 -0.04629345 -0.045336754 -0.02282811 -524.59189 0 894000 -524.59189 -524.59189 9.3783972e-05 0.00089774158 0.00028506977 -0.00090145943 -524.59189 0 894048 -524.59189 -524.59189 5.3111343e-05 0.00014400264 0.00034312047 -0.00032778908 -524.59189 0 Loop time of 0.74489 on 1 procs for 865 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.589451226 -524.591890342 -524.591890342 Force two-norm initial, final = 0.741865 4.05778e-07 Force max component initial, final = 0.647339 2.72452e-07 Final line search alpha, max atom move = 1 2.72452e-07 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63522 | 0.63522 | 0.63522 | 0.0 | 85.28 Neigh | 0.030736 | 0.030736 | 0.030736 | 0.0 | 4.13 Comm | 0.020791 | 0.020791 | 0.020791 | 0.0 | 2.79 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00063467 | 0.00063467 | 0.00063467 | 0.0 | 0.09 Other | | 0.05738 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 80 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 894048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894048 -524.48829 -524.48829 259.18932 -284.96238 85.180124 977.35023 -524.48829 0 894100 -524.49162 -524.49162 6.8128867 9.1307433 9.8823608 1.4255558 -524.49162 0 894200 -524.49173 -524.49173 1.5251552 -0.19935026 1.466991 3.3078249 -524.49173 0 894300 -524.49173 -524.49173 -1.3649989 -2.0180263 -0.38254817 -1.6944221 -524.49173 0 894400 -524.49173 -524.49173 -0.34848275 1.5128347 0.82165036 -3.3799333 -524.49173 0 894500 -524.49173 -524.49173 0.013992501 -0.045090632 -0.12499164 0.21205978 -524.49173 0 894582 -524.49173 -524.49173 -0.0267695 -0.015073602 -0.02345974 -0.04177516 -524.49173 0 Loop time of 0.468296 on 1 procs for 534 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.488294377 -524.49172866 -524.49172866 Force two-norm initial, final = 0.848685 4.0542e-05 Force max component initial, final = 0.776103 3.31693e-05 Final line search alpha, max atom move = 1 3.31693e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39348 | 0.39348 | 0.39348 | 0.0 | 84.02 Neigh | 0.025677 | 0.025677 | 0.025677 | 0.0 | 5.48 Comm | 0.013334 | 0.013334 | 0.013334 | 0.0 | 2.85 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.08 Other | | 0.03538 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 67 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 894582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894582 -524.39149 -524.39149 343.40542 -152.43635 103.16788 1079.4847 -524.39149 0 894600 -524.39501 -524.39501 75.063057 113.86335 -119.57479 230.90061 -524.39501 0 894700 -524.39558 -524.39558 1.4569068 1.758878 1.781259 0.83058325 -524.39558 0 894800 -524.39558 -524.39558 0.090505484 0.093888971 0.17442144 0.0032060404 -524.39558 0 894897 -524.39558 -524.39558 -0.0036526588 0.0023045353 0.0093178937 -0.022580405 -524.39558 0 Loop time of 0.284859 on 1 procs for 315 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.39149224 -524.395584457 -524.395584457 Force two-norm initial, final = 0.909164 2.0945e-05 Force max component initial, final = 0.857449 1.79345e-05 Final line search alpha, max atom move = 1 1.79345e-05 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23214 | 0.23214 | 0.23214 | 0.0 | 81.49 Neigh | 0.023119 | 0.023119 | 0.023119 | 0.0 | 8.12 Comm | 0.0084567 | 0.0084567 | 0.0084567 | 0.0 | 2.97 Output | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.01 Modify | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.08 Other | | 0.02088 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 894897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894897 -524.30635 -524.30635 317.02937 -171.84179 76.384109 1046.5458 -524.30635 0 894900 -524.30695 -524.30695 530.01537 275.5474 -86.077589 1400.5763 -524.30695 0 895000 -524.30995 -524.30995 -41.48655 -31.808795 -34.052892 -58.597963 -524.30995 0 895100 -524.30995 -524.30995 0.57228339 0.72321986 1.202692 -0.20906167 -524.30995 0 895200 -524.30995 -524.30995 0.34877476 0.041020785 0.35655025 0.64875325 -524.30995 0 895300 -524.30995 -524.30995 0.97289983 1.3058353 0.70868895 0.90417522 -524.30995 0 895400 -524.30995 -524.30995 0.072831175 -0.017676354 -0.067934319 0.3041042 -524.30995 0 895500 -524.30995 -524.30995 0.1201008 0.14561997 0.18911647 0.025565944 -524.30995 0 895515 -524.30995 -524.30995 -0.021121811 0.0046111375 -0.031767654 -0.036208916 -524.30995 0 Loop time of 0.541665 on 1 procs for 618 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.306349076 -524.309954235 -524.309954235 Force two-norm initial, final = 0.879976 6.39525e-05 Force max component initial, final = 0.831588 2.87686e-05 Final line search alpha, max atom move = 1 2.87686e-05 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45725 | 0.45725 | 0.45725 | 0.0 | 84.42 Neigh | 0.026715 | 0.026715 | 0.026715 | 0.0 | 4.93 Comm | 0.01549 | 0.01549 | 0.01549 | 0.0 | 2.86 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.08 Other | | 0.0417 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 895515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895515 -524.2335 -524.2335 278.3031 -139.49073 40.560332 933.8397 -524.2335 0 895600 -524.2364 -524.2364 15.391038 -19.568811 27.447705 38.294219 -524.2364 0 895700 -524.23642 -524.23642 0.86573169 0.64864228 1.6297423 0.31881046 -524.23642 0 895800 -524.23642 -524.23642 2.2356476 3.2256206 1.8810697 1.6002526 -524.23642 0 895900 -524.23642 -524.23642 -0.38241107 -0.49093633 -0.1571198 -0.49917707 -524.23642 0 896000 -524.23642 -524.23642 -0.00038612859 -0.0071205809 -0.010036079 0.015998274 -524.23642 0 896100 -524.23642 -524.23642 0.0013731403 0.015079268 -0.022915975 0.011956128 -524.23642 0 896191 -524.23642 -524.23642 -0.0067982223 -0.01194544 -0.0042912245 -0.0041580028 -524.23642 0 Loop time of 0.586742 on 1 procs for 676 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.233496766 -524.236423885 -524.236423885 Force two-norm initial, final = 0.781678 1.06675e-05 Force max component initial, final = 0.742263 9.49838e-06 Final line search alpha, max atom move = 1 9.49838e-06 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49748 | 0.49748 | 0.49748 | 0.0 | 84.79 Neigh | 0.0266 | 0.0266 | 0.0266 | 0.0 | 4.53 Comm | 0.016569 | 0.016569 | 0.016569 | 0.0 | 2.82 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.09 Other | | 0.04549 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 896191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896191 -524.1766 -524.1766 307.35773 93.217258 31.308829 797.54711 -524.1766 0 896200 -524.17814 -524.17814 -34.472283 -16.999793 -101.26079 14.843737 -524.17814 0 896300 -524.1787 -524.1787 -12.032862 -5.7015762 5.3806792 -35.777689 -524.1787 0 896400 -524.17871 -524.17871 -0.8529849 -1.3509383 0.76944568 -1.9774621 -524.17871 0 896500 -524.17871 -524.17871 -0.0034122414 -0.003078783 0.011951085 -0.019109026 -524.17871 0 896572 -524.17871 -524.17871 0.00040114052 0.00041735277 0.00039387691 0.00039219186 -524.17871 0 Loop time of 0.344149 on 1 procs for 381 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.176602978 -524.178710156 -524.178710156 Force two-norm initial, final = 0.666331 5.90367e-07 Force max component initial, final = 0.634135 3.3192e-07 Final line search alpha, max atom move = 1 3.3192e-07 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28336 | 0.28336 | 0.28336 | 0.0 | 82.34 Neigh | 0.025088 | 0.025088 | 0.025088 | 0.0 | 7.29 Comm | 0.0099852 | 0.0099852 | 0.0099852 | 0.0 | 2.90 Output | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.01 Modify | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.08 Other | | 0.02538 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 896572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896572 -524.13848 -524.13848 286.40443 224.13782 19.378109 615.69737 -524.13848 0 896600 -524.13965 -524.13965 -28.413893 -96.899767 -19.762356 31.420443 -524.13965 0 896700 -524.13977 -524.13977 0.25730155 -0.16393339 0.85256546 0.083272565 -524.13977 0 896800 -524.13977 -524.13977 2.5521915 3.5756892 3.465829 0.61505638 -524.13977 0 896900 -524.13977 -524.13977 0.39954311 0.5857765 0.093216001 0.51963682 -524.13977 0 897000 -524.13977 -524.13977 0.090927955 0.11305077 0.055370234 0.10436286 -524.13977 0 897026 -524.13977 -524.13977 0.13627075 0.14100406 0.20661185 0.061196337 -524.13977 0 Loop time of 0.404858 on 1 procs for 454 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.13847818 -524.139773205 -524.139773205 Force two-norm initial, final = 0.541978 0.000225026 Force max component initial, final = 0.489683 0.000164375 Final line search alpha, max atom move = 1 0.000164375 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33712 | 0.33712 | 0.33712 | 0.0 | 83.27 Neigh | 0.02564 | 0.02564 | 0.02564 | 0.0 | 6.33 Comm | 0.011551 | 0.011551 | 0.011551 | 0.0 | 2.85 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.08 Other | | 0.03016 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 897026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897026 -524.11714 -524.11714 139.56572 27.984744 3.4575062 387.2549 -524.11714 0 897100 -524.1176 -524.1176 7.5002874 14.049256 3.1587494 5.292857 -524.1176 0 897200 -524.11761 -524.11761 -0.15093107 -0.15715208 -0.27189258 -0.023748551 -524.11761 0 897300 -524.11761 -524.11761 0.0091356545 0.0071032281 0.0066492153 0.01365452 -524.11761 0 897392 -524.11761 -524.11761 -0.0001215957 -8.9553461e-05 -0.00012828749 -0.00014694614 -524.11761 0 Loop time of 0.329635 on 1 procs for 366 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 = -524.117140318 -524.117609317 -524.117609317 Force two-norm initial, final = 0.320264 2.06741e-07 Force max component initial, final = 0.308072 1.16898e-07 Final line search alpha, max atom move = 1 1.16898e-07 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27713 | 0.27713 | 0.27713 | 0.0 | 84.07 Neigh | 0.01782 | 0.01782 | 0.01782 | 0.0 | 5.41 Comm | 0.0093393 | 0.0093393 | 0.0093393 | 0.0 | 2.83 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.01 Modify | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.08 Other | | 0.02503 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 897392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897392 -524.10811 -524.10811 63.875994 -23.093356 -7.385641 222.10698 -524.10811 0 897400 -524.10818 -524.10818 118.22686 66.163779 123.39951 165.11729 -524.10818 0 897500 -524.10823 -524.10823 4.6349001 8.9412067 1.8799241 3.0835694 -524.10823 0 897600 -524.10823 -524.10823 -0.019392028 0.21523144 -0.40245876 0.12905124 -524.10823 0 897700 -524.10823 -524.10823 0.0031159665 -0.15228279 0.0017539319 0.15987675 -524.10823 0 897800 -524.10823 -524.10823 0.0026551406 -0.0010429987 0.0015841686 0.0074242519 -524.10823 0 897900 -524.10823 -524.10823 0.00020009382 0.00017840491 0.00023322715 0.0001886494 -524.10823 0 897914 -524.10823 -524.10823 2.4067858e-06 -2.0019614e-06 3.0826003e-06 6.1397185e-06 -524.10823 0 Loop time of 0.442039 on 1 procs for 522 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 = -524.108113469 -524.108228326 -524.108228326 Force two-norm initial, final = 0.181054 3.568e-08 Force max component initial, final = 0.176716 6.85261e-09 Final line search alpha, max atom move = 1 6.85261e-09 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38257 | 0.38257 | 0.38257 | 0.0 | 86.55 Neigh | 0.012363 | 0.012363 | 0.012363 | 0.0 | 2.80 Comm | 0.012064 | 0.012064 | 0.012064 | 0.0 | 2.73 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.0003705 | 0.0003705 | 0.0003705 | 0.0 | 0.08 Other | | 0.03459 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 897914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897914 -524.11132 -524.11132 47.704428 58.690942 -14.479302 98.901645 -524.11132 0 898000 -524.11133 -524.11133 -0.79385471 -0.55021808 -0.93958435 -0.8917617 -524.11133 0 898100 -524.11133 -524.11133 -0.16248403 -0.23324859 0.49070394 -0.74490745 -524.11133 0 898200 -524.11133 -524.11133 0.074691647 0.081832878 0.030082737 0.11215933 -524.11133 0 898257 -524.11133 -524.11133 -0.0025692097 0.0031258432 1.4060513e-06 -0.010834878 -524.11133 0 Loop time of 0.287983 on 1 procs for 343 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.111316664 -524.111331507 -524.111331507 Force two-norm initial, final = 0.0932274 1.14967e-05 Force max component initial, final = 0.0786949 8.62116e-06 Final line search alpha, max atom move = 1 8.62116e-06 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25113 | 0.25113 | 0.25113 | 0.0 | 87.20 Neigh | 0.0061517 | 0.0061517 | 0.0061517 | 0.0 | 2.14 Comm | 0.0077405 | 0.0077405 | 0.0077405 | 0.0 | 2.69 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.01 Modify | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.08 Other | | 0.02268 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 898257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898257 -524.12708 -524.12708 2.3529227 66.400839 -20.710066 -38.632005 -524.12708 0 898300 -524.12718 -524.12718 -1.7959329 1.3403269 -7.0684856 0.34036008 -524.12718 0 898400 -524.12718 -524.12718 0.04367812 0.04117298 0.04492102 0.04494036 -524.12718 0 898457 -524.12718 -524.12718 0.0036713949 -0.0010338221 0.0013029736 0.010745033 -524.12718 0 Loop time of 0.170096 on 1 procs for 200 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 = -524.127079795 -524.127182501 -524.127182501 Force two-norm initial, final = 0.0832056 1.09059e-05 Force max component initial, final = 0.0528361 8.55001e-06 Final line search alpha, max atom move = 1 8.55001e-06 Iterations, force evaluations = 200 400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14665 | 0.14665 | 0.14665 | 0.0 | 86.22 Neigh | 0.00544 | 0.00544 | 0.00544 | 0.0 | 3.20 Comm | 0.0046439 | 0.0046439 | 0.0046439 | 0.0 | 2.73 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.01 Modify | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.10 Other | | 0.01318 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 898457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898457 -524.15856 -524.15856 -136.10896 -141.95789 -27.699607 -238.66937 -524.15856 0 898500 -524.15912 -524.15912 -8.7129699 8.3051446 -37.116995 2.6729409 -524.15912 0 898600 -524.15916 -524.15916 -1.2537429 -3.8870362 -2.3718674 2.4976751 -524.15916 0 898700 -524.15916 -524.15916 -0.89743518 0.61371921 -1.7365285 -1.5694963 -524.15916 0 898800 -524.15916 -524.15916 0.67606998 2.0603579 -0.96331963 0.93117166 -524.15916 0 898900 -524.15916 -524.15916 -0.064476871 -0.066207287 -0.050033542 -0.077189786 -524.15916 0 898989 -524.15916 -524.15916 0.014188136 0.046605095 -0.0056241205 0.0015834333 -524.15916 0 Loop time of 0.461546 on 1 procs for 532 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 = -524.158555364 -524.159159001 -524.159159001 Force two-norm initial, final = 0.248766 5.34422e-05 Force max component initial, final = 0.189908 3.70797e-05 Final line search alpha, max atom move = 1 3.70797e-05 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3914 | 0.3914 | 0.3914 | 0.0 | 84.80 Neigh | 0.020629 | 0.020629 | 0.020629 | 0.0 | 4.47 Comm | 0.01308 | 0.01308 | 0.01308 | 0.0 | 2.83 Output | 6.6519e-05 | 6.6519e-05 | 6.6519e-05 | 0.0 | 0.01 Modify | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.10 Other | | 0.03591 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 898989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898989 -524.20904 -524.20904 -158.80937 -89.483423 -22.892085 -364.05259 -524.20904 0 899000 -524.20994 -524.20994 33.02177 16.204263 83.345085 -0.48403854 -524.20994 0 899100 -524.21019 -524.21019 2.8863518 -1.9921832 7.1441324 3.5071063 -524.21019 0 899200 -524.21019 -524.21019 -1.0239911 1.4176331 -2.3900936 -2.0995128 -524.21019 0 899300 -524.21019 -524.21019 0.25639609 0.34637085 0.31279173 0.1100257 -524.21019 0 899400 -524.21019 -524.21019 0.0080979121 0.028029223 0.00091960266 -0.004655089 -524.21019 0 899407 -524.21019 -524.21019 -0.0083264855 -0.013760134 0.0027050564 -0.013924379 -524.21019 0 Loop time of 0.377201 on 1 procs for 418 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.20904092 -524.21019159 -524.21019159 Force two-norm initial, final = 0.334228 1.98965e-05 Force max component initial, final = 0.289626 1.10775e-05 Final line search alpha, max atom move = 1 1.10775e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30691 | 0.30691 | 0.30691 | 0.0 | 81.36 Neigh | 0.030403 | 0.030403 | 0.030403 | 0.0 | 8.06 Comm | 0.011293 | 0.011293 | 0.011293 | 0.0 | 2.99 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.02 Modify | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.08 Other | | 0.02825 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 899407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899407 -524.27598 -524.27598 -99.489054 132.86494 -6.7285521 -424.60355 -524.27598 0 899500 -524.27742 -524.27742 -7.1853856 27.86307 -28.606743 -20.812483 -524.27742 0 899600 -524.27744 -524.27744 -0.5476863 -0.36867069 -0.43785785 -0.83653034 -524.27744 0 899700 -524.27744 -524.27744 -0.023302502 -0.0081945622 -0.060489993 -0.0012229498 -524.27744 0 899800 -524.27744 -524.27744 -0.00019459136 -0.00055243281 0.0038006662 -0.0038320075 -524.27744 0 899899 -524.27744 -524.27744 5.4377937e-05 5.9619178e-05 5.29284e-05 5.0586234e-05 -524.27744 0 Loop time of 0.441882 on 1 procs for 492 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 = -524.275977393 -524.277443525 -524.277443525 Force two-norm initial, final = 0.391885 7.53207e-08 Force max component initial, final = 0.337726 4.74093e-08 Final line search alpha, max atom move = 1 4.74093e-08 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3589 | 0.3589 | 0.3589 | 0.0 | 81.22 Neigh | 0.035878 | 0.035878 | 0.035878 | 0.0 | 8.12 Comm | 0.013357 | 0.013357 | 0.013357 | 0.0 | 3.02 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.09 Other | | 0.03328 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 92 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 899899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899899 -524.35424 -524.35424 -86.680381 249.59606 -6.0136825 -503.62352 -524.35424 0 899900 -524.35431 -524.35431 105.17727 100.76901 71.640124 143.12266 -524.35431 0 900000 -524.35603 -524.35603 3.68143 -11.935648 18.482587 4.4973509 -524.35603 0 900100 -524.35607 -524.35607 -0.8762478 -0.89642289 -0.90029956 -0.83202095 -524.35607 0 900200 -524.35607 -524.35607 -0.19051361 -0.051906518 -0.2258508 -0.2937835 -524.35607 0 900300 -524.35607 -524.35607 -0.0083260257 0.00053450295 0.0031851278 -0.028697708 -524.35607 0 900345 -524.35607 -524.35607 0.0021832242 0.0020569695 0.0020107484 0.0024819546 -524.35607 0 Loop time of 0.403632 on 1 procs for 446 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.354242799 -524.356072281 -524.356072281 Force two-norm initial, final = 0.484061 3.55831e-06 Force max component initial, final = 0.400501 1.97391e-06 Final line search alpha, max atom move = 1 1.97391e-06 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32428 | 0.32428 | 0.32428 | 0.0 | 80.34 Neigh | 0.036843 | 0.036843 | 0.036843 | 0.0 | 9.13 Comm | 0.012315 | 0.012315 | 0.012315 | 0.0 | 3.05 Output | 6.0558e-05 | 6.0558e-05 | 6.0558e-05 | 0.0 | 0.02 Modify | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.08 Other | | 0.02981 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 96 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 900345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900345 -524.44155 -524.44155 -174.87223 155.08545 -43.086793 -636.61536 -524.44155 0 900400 -524.44395 -524.44395 22.103467 40.714457 15.061791 10.534154 -524.44395 0 900500 -524.44404 -524.44404 0.74619485 -0.011125214 1.0148689 1.2348409 -524.44404 0 900600 -524.44404 -524.44404 0.52210486 0.12931238 1.4027807 0.034221486 -524.44404 0 900700 -524.44404 -524.44404 0.14645862 0.17663394 0.046252031 0.2164899 -524.44404 0 900800 -524.44404 -524.44404 0.13187998 0.034983206 0.57942041 -0.21876369 -524.44404 0 900900 -524.44404 -524.44404 -0.013583616 -0.018379363 -0.014013078 -0.008358406 -524.44404 0 900902 -524.44404 -524.44404 -0.00068284782 -0.00034567324 -0.0016763299 -2.6540337e-05 -524.44404 0 Loop time of 0.488997 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 = -524.441553982 -524.444036222 -524.444036222 Force two-norm initial, final = 0.56315 4.39871e-06 Force max component initial, final = 0.506164 1.33249e-06 Final line search alpha, max atom move = 1 1.33249e-06 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40672 | 0.40672 | 0.40672 | 0.0 | 83.17 Neigh | 0.030008 | 0.030008 | 0.030008 | 0.0 | 6.14 Comm | 0.014204 | 0.014204 | 0.014204 | 0.0 | 2.90 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.09 Other | | 0.03756 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 900902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900902 -524.53458 -524.53458 -182.92809 199.47048 -50.712142 -697.54261 -524.53458 0 901000 -524.53707 -524.53707 -8.930048 -5.2960939 -24.018994 2.5249444 -524.53707 0 901100 -524.53709 -524.53709 0.059127602 2.1182728 -1.1744801 -0.76640996 -524.53709 0 901200 -524.53709 -524.53709 0.64081372 0.87409962 1.2940528 -0.24571128 -524.53709 0 901300 -524.53709 -524.53709 -0.0020870093 -0.030070136 -0.033663187 0.057472294 -524.53709 0 901400 -524.53709 -524.53709 -8.4812603e-06 -3.2104703e-05 -2.2267751e-05 2.8928674e-05 -524.53709 0 901434 -524.53709 -524.53709 -6.0214095e-08 -9.1929927e-08 -4.0464174e-08 -4.8248184e-08 -524.53709 0 Loop time of 0.466074 on 1 procs for 532 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 = -524.534580181 -524.537086053 -524.537086053 Force two-norm initial, final = 0.616078 9.00934e-10 Force max component initial, final = 0.554452 1.82342e-10 Final line search alpha, max atom move = 1 1.82342e-10 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38274 | 0.38274 | 0.38274 | 0.0 | 82.12 Neigh | 0.03365 | 0.03365 | 0.03365 | 0.0 | 7.22 Comm | 0.013878 | 0.013878 | 0.013878 | 0.0 | 2.98 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.01 Modify | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.08 Other | | 0.03536 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 90 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 901434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901434 -524.62411 -524.62411 -264.34211 187.50683 -93.731515 -886.80165 -524.62411 0 901500 -524.62683 -524.62683 -44.955896 -22.084859 -99.237012 -13.545818 -524.62683 0 901600 -524.62703 -524.62703 3.9745738 -15.545673 3.9954538 23.47394 -524.62703 0 901700 -524.62704 -524.62704 2.4016567 2.4495819 -0.67607781 5.4314661 -524.62704 0 901800 -524.62704 -524.62704 -0.33701166 -0.29640639 0.72356663 -1.4381952 -524.62704 0 901900 -524.62704 -524.62704 0.0019505357 0.0026205019 0.012447949 -0.0092168437 -524.62704 0 901987 -524.62704 -524.62704 -0.00032189788 -0.00038099631 -0.00033019409 -0.00025450324 -524.62704 0 Loop time of 0.499344 on 1 procs for 553 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.624110834 -524.62704028 -524.62704028 Force two-norm initial, final = 0.753644 5.41273e-07 Force max component initial, final = 0.704732 3.02641e-07 Final line search alpha, max atom move = 1 3.02641e-07 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40007 | 0.40007 | 0.40007 | 0.0 | 80.12 Neigh | 0.046394 | 0.046394 | 0.046394 | 0.0 | 9.29 Comm | 0.015368 | 0.015368 | 0.015368 | 0.0 | 3.08 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.08 Other | | 0.03704 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 124 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 : 901987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901987 -524.70273 -524.70273 -342.42019 122.82975 -130.41859 -1019.6717 -524.70273 0 902000 -524.70477 -524.70477 -6.6183888 -100.34381 -5.8522297 86.34087 -524.70477 0 902100 -524.70584 -524.70584 -31.500679 -5.3444976 -70.542091 -18.61545 -524.70584 0 902200 -524.70585 -524.70585 -2.2153078 -2.4991387 -8.5189676 4.3721828 -524.70585 0 902300 -524.70586 -524.70586 1.9018572 0.55482135 2.6174524 2.5332979 -524.70586 0 902400 -524.70586 -524.70586 0.14192689 0.20523535 0.031757073 0.18878824 -524.70586 0 902500 -524.70586 -524.70586 0.00015361322 0.0015413247 -0.00080104257 -0.0002794425 -524.70586 0 902532 -524.70586 -524.70586 0.00024640266 0.0037672789 -0.00010092065 -0.0029271503 -524.70586 0 Loop time of 0.470373 on 1 procs for 545 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 = -524.702734962 -524.70585568 -524.70585568 Force two-norm initial, final = 0.845006 3.80736e-06 Force max component initial, final = 0.810089 2.99148e-06 Final line search alpha, max atom move = 1 2.99148e-06 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39236 | 0.39236 | 0.39236 | 0.0 | 83.41 Neigh | 0.027681 | 0.027681 | 0.027681 | 0.0 | 5.88 Comm | 0.013713 | 0.013713 | 0.013713 | 0.0 | 2.92 Output | 7.2479e-05 | 7.2479e-05 | 7.2479e-05 | 0.0 | 0.02 Modify | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.08 Other | | 0.03616 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 902532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902532 -524.76141 -524.76141 -292.33778 82.265113 -119.5363 -839.74217 -524.76141 0 902600 -524.76315 -524.76315 43.160984 45.899445 76.302663 7.2808447 -524.76315 0 902700 -524.76321 -524.76321 0.62545625 4.9928551 -1.5686371 -1.5478492 -524.76321 0 902800 -524.76321 -524.76321 -2.3774158 -4.0312999 -0.23588504 -2.8650625 -524.76321 0 902900 -524.76321 -524.76321 -0.3744115 -0.24055377 -1.3658872 0.48320648 -524.76321 0 903000 -524.76321 -524.76321 -0.099949719 -0.11053361 -0.0022473552 -0.18706819 -524.76321 0 903100 -524.76321 -524.76321 -0.0092206703 -0.0016909476 -0.0226233 -0.0033477634 -524.76321 0 903111 -524.76321 -524.76321 0.01694847 -0.036704005 0.074427633 0.013121783 -524.76321 0 Loop time of 0.53046 on 1 procs for 579 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.761412624 -524.763211295 -524.763211295 Force two-norm initial, final = 0.691495 7.10822e-05 Force max component initial, final = 0.666918 5.90964e-05 Final line search alpha, max atom move = 1 5.90964e-05 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43819 | 0.43819 | 0.43819 | 0.0 | 82.61 Neigh | 0.037252 | 0.037252 | 0.037252 | 0.0 | 7.02 Comm | 0.015393 | 0.015393 | 0.015393 | 0.0 | 2.90 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.01 Modify | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.08 Other | | 0.03911 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 98 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 903111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903111 -524.78911 -524.78911 -167.48191 35.817981 -68.756684 -469.50703 -524.78911 0 903200 -524.78954 -524.78954 10.638874 13.768303 4.8903573 13.257963 -524.78954 0 903300 -524.78955 -524.78955 -0.71306962 -2.1737034 -0.14330548 0.17779999 -524.78955 0 903400 -524.78955 -524.78955 -0.23141947 0.056095152 -1.2727198 0.52236628 -524.78955 0 903500 -524.78955 -524.78955 0.20082977 0.03528382 -0.36519882 0.93240432 -524.78955 0 903600 -524.78955 -524.78955 0.061814482 0.11230489 0.056752852 0.016385702 -524.78955 0 903700 -524.78955 -524.78955 -0.00043657307 0.0021452019 -0.0010593244 -0.0023955967 -524.78955 0 903773 -524.78955 -524.78955 2.5098627e-05 -6.6222287e-05 2.2544322e-05 0.00011897385 -524.78955 0 Loop time of 0.559166 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 = -524.789109741 -524.789549634 -524.789549634 Force two-norm initial, final = 0.383129 2.52782e-07 Force max component initial, final = 0.372784 9.44691e-08 Final line search alpha, max atom move = 1 9.44691e-08 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47598 | 0.47598 | 0.47598 | 0.0 | 85.12 Neigh | 0.022224 | 0.022224 | 0.022224 | 0.0 | 3.97 Comm | 0.01599 | 0.01599 | 0.01599 | 0.0 | 2.86 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.09 Other | | 0.04441 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 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 : 903773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903773 -524.77971 -524.77971 -39.674079 -46.176462 -11.291207 -61.554568 -524.77971 0 903800 -524.77974 -524.77974 0.12623223 2.7122785 -0.0035234862 -2.3300584 -524.77974 0 903900 -524.77974 -524.77974 -0.003294169 0.0021612815 -0.0076520734 -0.004391715 -524.77974 0 903970 -524.77974 -524.77974 0.0003414607 -0.0061998357 0.0049854166 0.0022388012 -524.77974 0 Loop time of 0.162805 on 1 procs for 197 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 = -524.779707864 -524.779737096 -524.779737096 Force two-norm initial, final = 0.0698946 6.59324e-06 Force max component initial, final = 0.0488672 4.92192e-06 Final line search alpha, max atom move = 1 4.92192e-06 Iterations, force evaluations = 197 394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14197 | 0.14197 | 0.14197 | 0.0 | 87.20 Neigh | 0.0030551 | 0.0030551 | 0.0030551 | 0.0 | 1.88 Comm | 0.0045319 | 0.0045319 | 0.0045319 | 0.0 | 2.78 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.01 Modify | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.09 Other | | 0.01309 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 903970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903970 -524.73353 -524.73353 80.139855 -135.08008 48.675327 326.82432 -524.73353 0 904000 -524.73408 -524.73408 23.918156 50.163149 7.9719039 13.619414 -524.73408 0 904100 -524.73411 -524.73411 0.29783883 0.32111381 0.29345367 0.27894903 -524.73411 0 904200 -524.73411 -524.73411 0.37818526 0.3825189 0.4440316 0.30800529 -524.73411 0 904300 -524.73412 -524.73412 0.30553904 0.16944639 0.40310366 0.34406707 -524.73412 0 904400 -524.73412 -524.73412 -0.22468366 -0.069246721 -0.31043547 -0.29436879 -524.73412 0 904487 -524.73412 -524.73412 0.0034151984 -0.0016034598 0.0033937827 0.0084552723 -524.73412 0 Loop time of 0.431336 on 1 procs for 517 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.733533671 -524.73411506 -524.73411506 Force two-norm initial, final = 0.306125 7.52657e-06 Force max component initial, final = 0.259455 6.71199e-06 Final line search alpha, max atom move = 1 6.71199e-06 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37462 | 0.37462 | 0.37462 | 0.0 | 86.85 Neigh | 0.0098696 | 0.0098696 | 0.0098696 | 0.0 | 2.29 Comm | 0.011835 | 0.011835 | 0.011835 | 0.0 | 2.74 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.01 Modify | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.10 Other | | 0.03453 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 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 : 904487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904487 -524.65629 -524.65629 189.29788 -196.00036 106.20142 657.69258 -524.65629 0 904500 -524.65774 -524.65774 120.40507 174.60974 -96.452495 283.05796 -524.65774 0 904600 -524.65808 -524.65808 0.055523622 4.757991 -1.5971654 -2.9942547 -524.65808 0 904700 -524.65808 -524.65808 0.47737492 0.96204796 -0.057681669 0.52775847 -524.65808 0 904800 -524.65808 -524.65808 0.18519225 0.40604269 0.024257376 0.12527668 -524.65808 0 904900 -524.65808 -524.65808 0.021265893 0.26914601 -0.12153784 -0.083810492 -524.65808 0 905000 -524.65808 -524.65808 -5.7342166e-05 0.0014457186 -0.0038119017 0.0021941566 -524.65808 0 905100 -524.65808 -524.65808 -3.7366667e-06 -2.2869341e-06 -5.6113489e-07 -8.3619309e-06 -524.65808 0 905189 -524.65808 -524.65808 -1.3151953e-07 -1.342361e-07 2.2961478e-07 -4.8993727e-07 -524.65808 0 Loop time of 0.593309 on 1 procs for 702 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.656292041 -524.658084645 -524.658084645 Force two-norm initial, final = 0.583485 8.84069e-10 Force max component initial, final = 0.522163 3.88942e-10 Final line search alpha, max atom move = 1 3.88942e-10 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5065 | 0.5065 | 0.5065 | 0.0 | 85.37 Neigh | 0.022828 | 0.022828 | 0.022828 | 0.0 | 3.85 Comm | 0.016739 | 0.016739 | 0.016739 | 0.0 | 2.82 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.09 Other | | 0.04663 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 905189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905189 -524.55772 -524.55772 282.97829 -206.10067 147.71517 907.32036 -524.55772 0 905200 -524.56011 -524.56011 56.471236 54.095125 54.379832 60.938751 -524.56011 0 905300 -524.56094 -524.56094 -10.905299 -14.565929 -5.1176113 -13.032357 -524.56094 0 905400 -524.56095 -524.56095 0.0015751006 -0.5364028 1.9208294 -1.3797013 -524.56095 0 905500 -524.56095 -524.56095 -1.8801572 -2.5697177 -2.7018041 -0.36894979 -524.56095 0 905600 -524.56095 -524.56095 0.80572394 1.4394019 0.83070571 0.14706419 -524.56095 0 905700 -524.56095 -524.56095 -0.021502529 0.028469432 -0.047696158 -0.045280862 -524.56095 0 905760 -524.56095 -524.56095 -9.1113293e-05 -0.0025413091 0.0011682781 0.0010996911 -524.56095 0 Loop time of 0.492921 on 1 procs for 571 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 = -524.55772008 -524.560950034 -524.560950034 Force two-norm initial, final = 0.788175 2.6662e-06 Force max component initial, final = 0.720479 2.01887e-06 Final line search alpha, max atom move = 1 2.01887e-06 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41308 | 0.41308 | 0.41308 | 0.0 | 83.80 Neigh | 0.027174 | 0.027174 | 0.027174 | 0.0 | 5.51 Comm | 0.014191 | 0.014191 | 0.014191 | 0.0 | 2.88 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.09 Other | | 0.03798 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 905760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905760 -524.45026 -524.45026 338.59887 -179.38587 132.7903 1062.3922 -524.45026 0 905800 -524.45432 -524.45432 -42.610117 -38.016513 -61.81031 -28.003528 -524.45432 0 905900 -524.45459 -524.45459 -7.9722275 -27.41407 1.2107908 2.2865971 -524.45459 0 906000 -524.4546 -524.4546 -1.8681032 -8.3209433 -4.8107213 7.527355 -524.4546 0 906100 -524.45461 -524.45461 2.7665988 3.1896183 0.81484511 4.295333 -524.45461 0 906200 -524.45461 -524.45461 -0.74871413 -1.4594444 0.13517528 -0.92187324 -524.45461 0 906300 -524.45461 -524.45461 -0.23778539 0.035602365 -0.31816408 -0.43079446 -524.45461 0 906400 -524.45461 -524.45461 -0.046823409 -0.063158352 0.012709936 -0.09002181 -524.45461 0 906496 -524.45461 -524.45461 -0.00019993596 -0.0012012485 0.00057621805 2.5222546e-05 -524.45461 0 Loop time of 0.649487 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 = -524.450259321 -524.45460639 -524.45460639 Force two-norm initial, final = 0.90642 4.39162e-06 Force max component initial, final = 0.843852 9.54623e-07 Final line search alpha, max atom move = 1 9.54623e-07 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53516 | 0.53516 | 0.53516 | 0.0 | 82.40 Neigh | 0.045738 | 0.045738 | 0.045738 | 0.0 | 7.04 Comm | 0.019083 | 0.019083 | 0.019083 | 0.0 | 2.94 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.08 Other | | 0.04889 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 119 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 : 906496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906496 -524.50974 -524.50974 -368.86399 -183.60974 -15.333993 -907.64823 -524.50974 0 906500 -524.51074 -524.51074 -795.23496 -566.07594 -1311.0537 -508.5752 -524.51074 0 906600 -524.51216 -524.51216 -8.1484569 5.1065507 -26.72475 -2.8271712 -524.51216 0 906700 -524.51217 -524.51217 -0.59697694 0.36668288 -2.3428747 0.18526104 -524.51217 0 906800 -524.51217 -524.51217 -0.54647617 -1.496584 -0.78043355 0.63758899 -524.51217 0 906900 -524.51217 -524.51217 -0.57328605 0.37284342 -2.1399368 0.047235241 -524.51217 0 907000 -524.51217 -524.51217 -0.0022034358 -0.0061398844 0.017128398 -0.017598821 -524.51217 0 907076 -524.51217 -524.51217 -0.00068918039 -0.00092464545 5.6207454e-06 -0.0011485165 -524.51217 0 Loop time of 0.498135 on 1 procs for 580 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 = -524.509738583 -524.512168707 -524.512168707 Force two-norm initial, final = 0.758016 1.3241e-06 Force max component initial, final = 0.721201 9.12614e-07 Final line search alpha, max atom move = 1 9.12614e-07 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42204 | 0.42204 | 0.42204 | 0.0 | 84.72 Neigh | 0.023082 | 0.023082 | 0.023082 | 0.0 | 4.63 Comm | 0.014137 | 0.014137 | 0.014137 | 0.0 | 2.84 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.08 Other | | 0.0384 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 907076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907076 -524.40699 -524.40699 321.15369 -190.53763 83.888783 1070.1099 -524.40699 0 907100 -524.41058 -524.41058 33.512522 6.3775944 -12.055602 106.21557 -524.41058 0 907200 -524.41114 -524.41114 -40.534486 -32.093626 -45.562908 -43.946924 -524.41114 0 907300 -524.41114 -524.41114 -2.6817612 -2.2968402 0.13503313 -5.8834766 -524.41114 0 907400 -524.41115 -524.41115 -0.11665969 -0.63573998 -0.30306406 0.58882496 -524.41115 0 907500 -524.41115 -524.41115 -0.93881555 -1.5517977 -0.46366167 -0.80098727 -524.41115 0 907600 -524.41115 -524.41115 -0.063923296 -0.14612668 -0.064325047 0.018681835 -524.41115 0 907700 -524.41115 -524.41115 -0.0094524083 -0.025947181 0.013390852 -0.015800896 -524.41115 0 907800 -524.41115 -524.41115 0.00080479353 0.0024789332 0.00059111956 -0.00065567218 -524.41115 0 907900 -524.41115 -524.41115 -3.2798854e-05 2.0112717e-05 6.4700099e-05 -0.00018320938 -524.41115 0 907964 -524.41115 -524.41115 1.3968361e-07 -1.271271e-06 -9.5380062e-07 2.6441225e-06 -524.41115 0 Loop time of 0.755643 on 1 procs for 888 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.406994779 -524.411145552 -524.411145552 Force two-norm initial, final = 0.906504 2.45797e-09 Force max component initial, final = 0.850005 2.10007e-09 Final line search alpha, max atom move = 1 2.10007e-09 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64546 | 0.64546 | 0.64546 | 0.0 | 85.42 Neigh | 0.029212 | 0.029212 | 0.029212 | 0.0 | 3.87 Comm | 0.02124 | 0.02124 | 0.02124 | 0.0 | 2.81 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.08 Other | | 0.05898 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 907964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907964 -524.31518 -524.31518 323.72766 -163.72155 63.110744 1071.7938 -524.31518 0 908000 -524.31884 -524.31884 -50.063891 -15.916511 -77.828342 -56.446822 -524.31884 0 908100 -524.31911 -524.31911 0.88439561 1.1461479 1.0709523 0.43608666 -524.31911 0 908200 -524.31911 -524.31911 0.75156928 1.9120957 0.43731945 -0.094707309 -524.31911 0 908300 -524.31911 -524.31911 0.74669225 0.58837382 1.052771 0.59893194 -524.31911 0 908400 -524.31912 -524.31912 0.57003086 0.23254364 0.7240352 0.75351373 -524.31912 0 908500 -524.31912 -524.31912 0.031747892 0.022031839 0.035885016 0.03732682 -524.31912 0 908600 -524.31912 -524.31912 0.070969462 0.08998984 0.063516001 0.059402545 -524.31912 0 908700 -524.31912 -524.31912 0.018598166 0.026539227 -0.083622588 0.11287786 -524.31912 0 908800 -524.31912 -524.31912 -0.00020998161 -0.00010045563 -0.00051941106 -1.0078142e-05 -524.31912 0 908900 -524.31912 -524.31912 -2.7820808e-08 1.177441e-06 -2.1443096e-06 8.8340625e-07 -524.31912 0 909000 -524.31912 -524.31912 -3.7264536e-09 9.351984e-10 -7.5235598e-09 -4.5909994e-09 -524.31912 0 909068 -524.31912 -524.31912 -4.6580827e-08 -1.1029552e-07 -4.6478037e-08 1.7031073e-08 -524.31912 0 Loop time of 0.921511 on 1 procs for 1104 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.315175436 -524.31911526 -524.31911526 Force two-norm initial, final = 0.901032 9.63128e-11 Force max component initial, final = 0.851645 8.76783e-11 Final line search alpha, max atom move = 1 8.76783e-11 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80212 | 0.80212 | 0.80212 | 0.0 | 87.04 Neigh | 0.020441 | 0.020441 | 0.020441 | 0.0 | 2.22 Comm | 0.025043 | 0.025043 | 0.025043 | 0.0 | 2.72 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.09 Other | | 0.07298 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 53 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 : 909068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909068 -524.23514 -524.23514 248.22796 -220.18825 13.788311 951.08383 -524.23514 0 909100 -524.23797 -524.23797 -8.4564294 0.8162589 -0.400923 -25.784624 -524.23797 0 909200 -524.23827 -524.23827 1.6891608 0.54578788 2.6473278 1.8743668 -524.23827 0 909300 -524.23827 -524.23827 0.4025913 -1.0144214 2.1692716 0.052923669 -524.23827 0 909400 -524.23827 -524.23827 -0.30451014 -1.3682208 -0.99001367 1.444704 -524.23827 0 909500 -524.23827 -524.23827 0.0043604593 0.0052442459 0.012428921 -0.0045917892 -524.23827 0 909600 -524.23827 -524.23827 0.00074405079 0.00068337613 0.00069937204 0.0008494042 -524.23827 0 909651 -524.23827 -524.23827 -2.0754993e-05 1.0116843e-05 6.9048549e-06 -7.9286675e-05 -524.23827 0 Loop time of 0.499863 on 1 procs for 583 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.235140883 -524.238270119 -524.238270119 Force two-norm initial, final = 0.808326 6.40598e-08 Force max component initial, final = 0.755976 6.30161e-08 Final line search alpha, max atom move = 1 6.30161e-08 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42376 | 0.42376 | 0.42376 | 0.0 | 84.77 Neigh | 0.022201 | 0.022201 | 0.022201 | 0.0 | 4.44 Comm | 0.01429 | 0.01429 | 0.01429 | 0.0 | 2.86 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.01 Modify | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.08 Other | | 0.03914 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 57 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 909651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909651 -524.16893 -524.16893 266.96412 -24.424849 4.0269581 821.29026 -524.16893 0 909700 -524.17113 -524.17113 -11.361837 -17.358228 -22.307192 5.5799102 -524.17113 0 909800 -524.17124 -524.17124 -0.41841956 -0.28580276 2.2177652 -3.1872211 -524.17124 0 909900 -524.17124 -524.17124 0.43496058 2.2728512 -1.8021858 0.83421638 -524.17124 0 910000 -524.17124 -524.17124 0.21322777 -0.34073323 0.033875308 0.94654123 -524.17124 0 910100 -524.17124 -524.17124 0.0020637994 0.0016094131 0.0047025467 -0.00012056162 -524.17124 0 910199 -524.17124 -524.17124 -1.4731648e-05 -1.2714561e-05 -2.3762783e-05 -7.7175991e-06 -524.17124 0 Loop time of 0.480048 on 1 procs for 548 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.168932846 -524.171241997 -524.171241997 Force two-norm initial, final = 0.683413 3.15998e-08 Force max component initial, final = 0.653011 1.88997e-08 Final line search alpha, max atom move = 1 1.88997e-08 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40368 | 0.40368 | 0.40368 | 0.0 | 84.09 Neigh | 0.025129 | 0.025129 | 0.025129 | 0.0 | 5.23 Comm | 0.013757 | 0.013757 | 0.013757 | 0.0 | 2.87 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.01 Modify | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.08 Other | | 0.03703 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 64 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 910199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910199 -524.12043 -524.12043 289.25399 190.17665 2.1817626 675.40355 -524.12043 0 910200 -524.12048 -524.12048 -154.59405 -166.86196 -248.23467 -48.68552 -524.12048 0 910300 -524.12205 -524.12205 9.0055322 11.005472 26.179534 -10.16841 -524.12205 0 910400 -524.12205 -524.12205 0.065493247 0.10861219 -0.62117613 0.70904368 -524.12205 0 910471 -524.12205 -524.12205 -0.039887019 -0.024454113 -0.032984261 -0.062222684 -524.12205 0 Loop time of 0.247631 on 1 procs for 272 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.120426059 -524.122052348 -524.122052348 Force two-norm initial, final = 0.583014 8.15804e-05 Force max component initial, final = 0.537159 4.94877e-05 Final line search alpha, max atom move = 1 4.94877e-05 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20015 | 0.20015 | 0.20015 | 0.0 | 80.83 Neigh | 0.021713 | 0.021713 | 0.021713 | 0.0 | 8.77 Comm | 0.0073788 | 0.0073788 | 0.0073788 | 0.0 | 2.98 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.01 Modify | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.08 Other | | 0.01816 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 910471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910471 -524.0909 -524.0909 214.35843 153.09844 -2.849507 492.82636 -524.0909 0 910500 -524.09167 -524.09167 -28.790749 28.497967 18.490496 -133.36071 -524.09167 0 910600 -524.09174 -524.09174 -0.04683437 0.93712997 -0.43150964 -0.64612344 -524.09174 0 910700 -524.09174 -524.09174 -0.17350899 -0.18311224 -0.47683968 0.13942496 -524.09174 0 910800 -524.09174 -524.09174 -0.10394475 -0.090844953 -0.037418887 -0.18357042 -524.09174 0 910900 -524.09174 -524.09174 0.040899713 0.027701637 -0.13862004 0.23361754 -524.09174 0 911000 -524.09174 -524.09174 0.0023896408 0.0025614617 0.0028676864 0.0017397743 -524.09174 0 911002 -524.09174 -524.09174 0.0036595422 -0.0048958846 -0.012541374 0.028415886 -524.09174 0 Loop time of 0.456226 on 1 procs for 531 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.090901817 -524.091737794 -524.091737794 Force two-norm initial, final = 0.4269 2.52552e-05 Force max component initial, final = 0.392055 2.26058e-05 Final line search alpha, max atom move = 1 2.26058e-05 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3893 | 0.3893 | 0.3893 | 0.0 | 85.33 Neigh | 0.01868 | 0.01868 | 0.01868 | 0.0 | 4.09 Comm | 0.012721 | 0.012721 | 0.012721 | 0.0 | 2.79 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 0.08 Other | | 0.03508 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 911002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911002 -524.07585 -524.07585 78.072112 -41.119342 -10.200684 285.53636 -524.07585 0 911100 -524.07608 -524.07608 -2.5393919 -4.6481025 3.0920347 -6.0621081 -524.07608 0 911200 -524.07608 -524.07608 -1.2278501 -1.585172 -1.7796835 -0.31869485 -524.07608 0 911300 -524.07608 -524.07608 -0.98606194 -0.71257524 -1.0257502 -1.2198604 -524.07608 0 911400 -524.07608 -524.07608 -0.80560513 -1.0354398 0.20592443 -1.5873 -524.07608 0 911500 -524.07608 -524.07608 -0.0061988063 0.0090206024 -0.024980631 -0.0026363904 -524.07608 0 911600 -524.07608 -524.07608 -0.0033614111 -0.00051560327 -0.020729057 0.011160427 -524.07608 0 911675 -524.07608 -524.07608 0.0014557816 0.00047263502 0.0020092861 0.0018854237 -524.07608 0 Loop time of 0.570561 on 1 procs for 673 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 = -524.075847897 -524.076080493 -524.076080493 Force two-norm initial, final = 0.236247 2.97969e-06 Force max component initial, final = 0.227195 1.59892e-06 Final line search alpha, max atom move = 1 1.59892e-06 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4943 | 0.4943 | 0.4943 | 0.0 | 86.63 Neigh | 0.015522 | 0.015522 | 0.015522 | 0.0 | 2.72 Comm | 0.015548 | 0.015548 | 0.015548 | 0.0 | 2.72 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 0.08 Other | | 0.04462 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 911675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911675 -524.07312 -524.07312 53.538306 18.818537 -12.712272 154.50865 -524.07312 0 911700 -524.07316 -524.07316 22.13325 32.462903 22.390271 11.546575 -524.07316 0 911800 -524.07316 -524.07316 -0.38726429 -0.48143672 -0.37964233 -0.30071383 -524.07316 0 911900 -524.07316 -524.07316 -0.024799333 0.039776434 -0.13783513 0.023660692 -524.07316 0 911961 -524.07316 -524.07316 -0.008291903 -0.038625152 0.029438073 -0.015688629 -524.07316 0 Loop time of 0.244572 on 1 procs for 286 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.073122116 -524.073163726 -524.073163726 Force two-norm initial, final = 0.125217 4.31087e-05 Force max component initial, final = 0.12295 3.07374e-05 Final line search alpha, max atom move = 1 3.07374e-05 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21168 | 0.21168 | 0.21168 | 0.0 | 86.55 Neigh | 0.0070384 | 0.0070384 | 0.0070384 | 0.0 | 2.88 Comm | 0.0066752 | 0.0066752 | 0.0066752 | 0.0 | 2.73 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.01 Modify | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.09 Other | | 0.01892 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 911961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911961 -524.08306 -524.08306 37.674523 93.221123 -13.381633 33.184077 -524.08306 0 912000 -524.08309 -524.08309 0.13114031 0.19284802 0.47186796 -0.27129505 -524.08309 0 912086 -524.08309 -524.08309 0.017597123 0.018293608 0.024582356 0.0099154038 -524.08309 0 Loop time of 0.103728 on 1 procs for 125 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 = -524.083063939 -524.083093125 -524.083093125 Force two-norm initial, final = 0.0853857 3.03266e-05 Force max component initial, final = 0.0741844 1.9563e-05 Final line search alpha, max atom move = 1 1.9563e-05 Iterations, force evaluations = 125 250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.092735 | 0.092735 | 0.092735 | 0.0 | 89.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026534 | 0.0026534 | 0.0026534 | 0.0 | 2.56 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.01 Modify | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.09 Other | | 0.008232 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 912086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912086 -524.10697 -524.10697 -66.732461 -40.277808 -15.108382 -144.81119 -524.10697 0 912100 -524.10722 -524.10722 -7.6616388 -17.837798 -7.7931447 2.6460259 -524.10722 0 912200 -524.10727 -524.10727 -0.62372708 -0.14011603 -0.54207978 -1.1889854 -524.10727 0 912300 -524.10727 -524.10727 -0.34303734 -0.13324952 -0.59594014 -0.29992238 -524.10727 0 912400 -524.10727 -524.10727 -0.18608256 -0.35965836 -0.09926442 -0.099324911 -524.10727 0 912500 -524.10727 -524.10727 0.00044764431 0.0039731166 0.0037257304 -0.0063559141 -524.10727 0 912594 -524.10727 -524.10727 0.00016079931 0.00060543831 -0.001193686 0.0010706456 -524.10727 0 Loop time of 0.447986 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 = -524.106965761 -524.107274428 -524.107274428 Force two-norm initial, final = 0.146657 1.38709e-06 Force max component initial, final = 0.115241 9.49832e-07 Final line search alpha, max atom move = 1 9.49832e-07 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38003 | 0.38003 | 0.38003 | 0.0 | 84.83 Neigh | 0.020981 | 0.020981 | 0.020981 | 0.0 | 4.68 Comm | 0.012638 | 0.012638 | 0.012638 | 0.0 | 2.82 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.01 Modify | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.08 Other | | 0.03389 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 912594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912594 -524.14927 -524.14927 -162.83309 -153.87265 -11.612942 -323.01367 -524.14927 0 912600 -524.14988 -524.14988 41.603704 46.883907 51.596612 26.330594 -524.14988 0 912700 -524.15021 -524.15021 1.0222755 2.0437902 0.67710485 0.34593137 -524.15021 0 912800 -524.15021 -524.15021 0.54357612 1.8548516 -0.024853686 -0.19926956 -524.15021 0 912900 -524.15021 -524.15021 0.025541497 0.031737508 0.026516389 0.018370594 -524.15021 0 912912 -524.15021 -524.15021 0.092802489 0.11882833 0.16333651 -0.0037573699 -524.15021 0 Loop time of 0.28667 on 1 procs for 318 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 = -524.149265972 -524.150210782 -524.150210782 Force two-norm initial, final = 0.315444 0.000162397 Force max component initial, final = 0.257028 0.000129939 Final line search alpha, max atom move = 1 0.000129939 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23609 | 0.23609 | 0.23609 | 0.0 | 82.35 Neigh | 0.020447 | 0.020447 | 0.020447 | 0.0 | 7.13 Comm | 0.0083706 | 0.0083706 | 0.0083706 | 0.0 | 2.92 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.02 Modify | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.08 Other | | 0.02149 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 912912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912912 -524.21048 -524.21048 -128.77507 20.941478 3.9125004 -411.17918 -524.21048 0 913000 -524.21182 -524.21182 -44.81315 -86.449548 -2.2554714 -45.73443 -524.21182 0 913100 -524.21186 -524.21186 -5.1140105 -3.2173577 -5.3115031 -6.8131707 -524.21186 0 913200 -524.21187 -524.21187 -1.8328568 -2.2341693 -3.0129948 -0.25140647 -524.21187 0 913300 -524.21187 -524.21187 1.0972196 1.6171925 1.3103868 0.36407939 -524.21187 0 913400 -524.21187 -524.21187 0.05314055 0.059616606 -0.07388055 0.17368559 -524.21187 0 913500 -524.21187 -524.21187 0.022411238 0.071553572 -0.042541058 0.0382212 -524.21187 0 913587 -524.21187 -524.21187 -0.0065703356 -0.012587331 -0.0082126051 0.0010889298 -524.21187 0 Loop time of 0.621541 on 1 procs for 675 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.210484432 -524.211865526 -524.211865526 Force two-norm initial, final = 0.365488 2.56055e-05 Force max component initial, final = 0.327115 1.00118e-05 Final line search alpha, max atom move = 1 1.00118e-05 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50145 | 0.50145 | 0.50145 | 0.0 | 80.68 Neigh | 0.055049 | 0.055049 | 0.055049 | 0.0 | 8.86 Comm | 0.018714 | 0.018714 | 0.018714 | 0.0 | 3.01 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Modify | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.08 Other | | 0.04574 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 140 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 : 913587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913587 -524.28615 -524.28615 -69.955916 237.32193 23.974195 -471.16387 -524.28615 0 913600 -524.28734 -524.28734 -146.31727 -8.0010523 -219.52064 -211.4301 -524.28734 0 913700 -524.28779 -524.28779 22.990738 33.631295 29.247368 6.0935532 -524.28779 0 913800 -524.28783 -524.28783 -3.156069 -2.1091329 -7.1543116 -0.20476245 -524.28783 0 913900 -524.28783 -524.28783 -0.037156995 1.7559722 0.12657912 -1.9940223 -524.28783 0 914000 -524.28783 -524.28783 0.039826887 0.18713028 -0.27999876 0.21234914 -524.28783 0 914060 -524.28783 -524.28783 0.028665782 0.054899168 0.083563831 -0.052465651 -524.28783 0 Loop time of 0.437743 on 1 procs for 473 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 = -524.286150868 -524.28782857 -524.28782857 Force two-norm initial, final = 0.456119 9.9729e-05 Force max component initial, final = 0.374757 6.64534e-05 Final line search alpha, max atom move = 1 6.64534e-05 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34895 | 0.34895 | 0.34895 | 0.0 | 79.72 Neigh | 0.043429 | 0.043429 | 0.043429 | 0.0 | 9.92 Comm | 0.013416 | 0.013416 | 0.013416 | 0.0 | 3.06 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.01 Modify | 0.00032973 | 0.00032973 | 0.00032973 | 0.0 | 0.08 Other | | 0.03156 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 112 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 914060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914060 -524.37165 -524.37165 -118.86776 234.61571 0.48025946 -591.69924 -524.37165 0 914100 -524.3737 -524.3737 13.450281 36.68756 2.200993 1.4622911 -524.3737 0 914200 -524.37388 -524.37388 -3.6097177 -6.6217154 7.3822505 -11.589688 -524.37388 0 914300 -524.37388 -524.37388 -0.218374 0.7251005 -1.7884727 0.40825025 -524.37388 0 914400 -524.37388 -524.37388 -0.002773762 -0.0011243737 -0.0023059542 -0.0048909581 -524.37388 0 914448 -524.37388 -524.37388 0.0054673764 0.0055099916 0.0059295058 0.0049626318 -524.37388 0 Loop time of 0.352161 on 1 procs for 388 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.371648406 -524.373878991 -524.373878991 Force two-norm initial, final = 0.54494 7.90067e-06 Force max component initial, final = 0.470542 4.71438e-06 Final line search alpha, max atom move = 1 4.71438e-06 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28605 | 0.28605 | 0.28605 | 0.0 | 81.23 Neigh | 0.02949 | 0.02949 | 0.02949 | 0.0 | 8.37 Comm | 0.010401 | 0.010401 | 0.010401 | 0.0 | 2.95 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.01 Modify | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.09 Other | | 0.02588 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 914448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914448 -524.46536 -524.46536 -202.32707 152.3147 -42.530978 -716.76494 -524.46536 0 914500 -524.46806 -524.46806 -47.25495 -47.967836 -16.628444 -77.168571 -524.46806 0 914600 -524.46819 -524.46819 -7.2277938 -5.102078 -8.0722183 -8.509085 -524.46819 0 914700 -524.46819 -524.46819 -0.81878008 0.40301912 -1.1379814 -1.721378 -524.46819 0 914800 -524.46819 -524.46819 -0.031030677 -0.091364746 -0.0035921637 0.0018648802 -524.46819 0 914900 -524.46819 -524.46819 0.10139804 0.16742546 -0.036045222 0.17281388 -524.46819 0 914984 -524.46819 -524.46819 0.023402723 0.054173428 0.02286059 -0.0068258497 -524.46819 0 Loop time of 0.469105 on 1 procs for 536 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 = -524.465363851 -524.46819362 -524.46819362 Force two-norm initial, final = 0.624866 4.80364e-05 Force max component initial, final = 0.569872 4.30552e-05 Final line search alpha, max atom move = 1 4.30552e-05 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39383 | 0.39383 | 0.39383 | 0.0 | 83.95 Neigh | 0.0259 | 0.0259 | 0.0259 | 0.0 | 5.52 Comm | 0.013324 | 0.013324 | 0.013324 | 0.0 | 2.84 Output | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.01 Modify | 0.00037146 | 0.00037146 | 0.00037146 | 0.0 | 0.08 Other | | 0.03562 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 914984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914984 -524.56147 -524.56147 -247.32317 167.78617 -81.72224 -828.03345 -524.56147 0 915000 -524.56387 -524.56387 14.819713 0.58838581 29.091059 14.779694 -524.56387 0 915100 -524.56443 -524.56443 -0.41166785 4.2681932 -1.8341582 -3.6690385 -524.56443 0 915200 -524.56444 -524.56444 -0.8040293 -1.3025217 -1.507047 0.39748078 -524.56444 0 915300 -524.56444 -524.56444 -0.47345893 -0.49304376 -1.1694633 0.24213025 -524.56444 0 915400 -524.56444 -524.56444 -0.0056643085 -0.010666631 -0.011197257 0.0048709617 -524.56444 0 915425 -524.56444 -524.56444 0.00081739193 0.0013286172 0.0014239647 -0.00030040612 -524.56444 0 Loop time of 0.39249 on 1 procs for 441 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.561467593 -524.564437169 -524.564437169 Force two-norm initial, final = 0.711087 2.38809e-06 Force max component initial, final = 0.658147 1.13155e-06 Final line search alpha, max atom move = 1 1.13155e-06 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32517 | 0.32517 | 0.32517 | 0.0 | 82.85 Neigh | 0.0262 | 0.0262 | 0.0262 | 0.0 | 6.68 Comm | 0.011424 | 0.011424 | 0.011424 | 0.0 | 2.91 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00033164 | 0.00033164 | 0.00033164 | 0.0 | 0.08 Other | | 0.02931 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 69 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 : 915425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915425 -524.65093 -524.65093 -360.14222 108.9463 -131.7232 -1057.6498 -524.65093 0 915500 -524.65457 -524.65457 25.86158 44.75286 5.3305972 27.501284 -524.65457 0 915600 -524.65467 -524.65467 1.5202975 2.8668734 2.4922839 -0.79826495 -524.65467 0 915700 -524.65467 -524.65467 -1.1593719 -0.16661841 0.064155242 -3.3756525 -524.65467 0 915800 -524.65467 -524.65467 0.03273716 -0.1175613 -0.062078186 0.27785097 -524.65467 0 915900 -524.65467 -524.65467 0.023257414 0.020490476 0.10796307 -0.058681301 -524.65467 0 916000 -524.65467 -524.65467 0.00015911617 -0.00019166652 -0.00022898108 0.0008979961 -524.65467 0 916100 -524.65467 -524.65467 -0.00010637297 -6.2455286e-05 -0.00013168804 -0.00012497557 -524.65467 0 916171 -524.65467 -524.65467 1.2115709e-05 2.4926311e-05 2.5558948e-05 -1.4138132e-05 -524.65467 0 Loop time of 0.65082 on 1 procs for 746 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.650933576 -524.654673682 -524.654673682 Force two-norm initial, final = 0.879853 3.06838e-08 Force max component initial, final = 0.840438 2.0303e-08 Final line search alpha, max atom move = 1 2.0303e-08 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55241 | 0.55241 | 0.55241 | 0.0 | 84.88 Neigh | 0.029804 | 0.029804 | 0.029804 | 0.0 | 4.58 Comm | 0.018347 | 0.018347 | 0.018347 | 0.0 | 2.82 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.00054455 | 0.00054455 | 0.00054455 | 0.0 | 0.08 Other | | 0.04962 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 78 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 916171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916171 -524.72693 -524.72693 -360.70087 77.757744 -126.38482 -1033.4755 -524.72693 0 916200 -524.72937 -524.72937 3.0914838 72.193242 -67.193735 4.2749451 -524.72937 0 916300 -524.72989 -524.72989 -6.9882801 -0.014383249 -4.0544397 -16.896017 -524.72989 0 916400 -524.72992 -524.72992 -0.46707291 -1.3322514 -3.7714183 3.702451 -524.72992 0 916500 -524.72992 -524.72992 0.20343831 0.22505085 0.17403305 0.21123102 -524.72992 0 916600 -524.72992 -524.72992 0.051381825 0.077198756 0.093769774 -0.016823054 -524.72992 0 916700 -524.72992 -524.72992 -0.0012399936 -0.001303194 0.00073118574 -0.0031479726 -524.72992 0 916800 -524.72992 -524.72992 5.3223371e-05 0.00024973105 -0.00061678241 0.00052672147 -524.72992 0 916801 -524.72992 -524.72992 -0.00012267186 -0.00023133795 0.00013626013 -0.00027293775 -524.72992 0 Loop time of 0.566981 on 1 procs for 630 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.726926267 -524.729915747 -524.729915747 Force two-norm initial, final = 0.850607 5.22403e-07 Force max component initial, final = 0.820927 2.16831e-07 Final line search alpha, max atom move = 1 2.16831e-07 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46508 | 0.46508 | 0.46508 | 0.0 | 82.03 Neigh | 0.042831 | 0.042831 | 0.042831 | 0.0 | 7.55 Comm | 0.016612 | 0.016612 | 0.016612 | 0.0 | 2.93 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00042772 | 0.00042772 | 0.00042772 | 0.0 | 0.08 Other | | 0.04195 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 112 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 916801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916801 -524.77812 -524.77812 -250.20387 56.65066 -77.796674 -729.46559 -524.77812 0 916900 -524.77939 -524.77939 8.7084814 13.56322 -11.120896 23.683119 -524.77939 0 917000 -524.7794 -524.7794 1.0087616 2.3171729 0.0089520865 0.70015964 -524.7794 0 917100 -524.7794 -524.7794 0.36979478 1.010897 -0.3051705 0.40365785 -524.7794 0 917200 -524.7794 -524.7794 0.025939387 0.11226413 0.05166917 -0.086115142 -524.7794 0 917271 -524.7794 -524.7794 -0.0030081828 -0.0051472196 -0.0036643759 -0.00021295293 -524.7794 0 Loop time of 0.417313 on 1 procs for 470 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.778124704 -524.779404355 -524.779404355 Force two-norm initial, final = 0.596669 9.43327e-06 Force max component initial, final = 0.579249 4.08599e-06 Final line search alpha, max atom move = 1 4.08599e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34817 | 0.34817 | 0.34817 | 0.0 | 83.43 Neigh | 0.024871 | 0.024871 | 0.024871 | 0.0 | 5.96 Comm | 0.012053 | 0.012053 | 0.012053 | 0.0 | 2.89 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.00033236 | 0.00033236 | 0.00033236 | 0.0 | 0.08 Other | | 0.03184 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 917271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917271 -524.79476 -524.79476 -120.00136 -7.8376941 -21.879328 -330.28707 -524.79476 0 917300 -524.79492 -524.79492 -36.615018 -51.576695 -36.310969 -21.957389 -524.79492 0 917400 -524.79494 -524.79494 -0.20799347 -0.17999964 -0.25332989 -0.19065087 -524.79494 0 917500 -524.79494 -524.79494 -0.014581649 -0.012660295 -0.01728423 -0.013800422 -524.79494 0 917563 -524.79494 -524.79494 0.006422777 0.0079551151 0.0050325601 0.0062806557 -524.79494 0 Loop time of 0.269104 on 1 procs for 292 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 = -524.794756489 -524.79494352 -524.79494352 Force two-norm initial, final = 0.265646 1.01585e-05 Force max component initial, final = 0.262218 6.31486e-06 Final line search alpha, max atom move = 1 6.31486e-06 Iterations, force evaluations = 292 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21611 | 0.21611 | 0.21611 | 0.0 | 80.31 Neigh | 0.024825 | 0.024825 | 0.024825 | 0.0 | 9.23 Comm | 0.0081365 | 0.0081365 | 0.0081365 | 0.0 | 3.02 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.01 Modify | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.07 Other | | 0.0198 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 917563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917563 -524.77336 -524.77336 3.8416684 -98.891368 37.056623 73.35975 -524.77336 0 917600 -524.77347 -524.77347 2.7186277 2.9339149 2.7592621 2.462706 -524.77347 0 917700 -524.77347 -524.77347 0.73048299 0.1513691 0.83195357 1.2081263 -524.77347 0 917800 -524.77347 -524.77347 0.079215655 0.2465063 0.010007017 -0.018866349 -524.77347 0 917880 -524.77347 -524.77347 -0.0013576981 -0.0021033634 0.0096081254 -0.011577856 -524.77347 0 Loop time of 0.268832 on 1 procs for 317 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.773361774 -524.773468128 -524.773468128 Force two-norm initial, final = 0.1167 2.61895e-05 Force max component initial, final = 0.0785037 9.19073e-06 Final line search alpha, max atom move = 1 9.19073e-06 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23425 | 0.23425 | 0.23425 | 0.0 | 87.13 Neigh | 0.0061991 | 0.0061991 | 0.0061991 | 0.0 | 2.31 Comm | 0.0072083 | 0.0072083 | 0.0072083 | 0.0 | 2.68 Output | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.01 Modify | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.09 Other | | 0.0209 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 917880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917880 -524.71646 -524.71646 119.02437 -181.61745 95.507417 443.18315 -524.71646 0 917900 -524.71724 -524.71724 15.206346 26.003778 10.846474 8.7687881 -524.71724 0 918000 -524.71735 -524.71735 -0.17841139 -0.59478561 -0.90374123 0.96329267 -524.71735 0 918100 -524.71735 -524.71735 0.73835002 1.1810683 0.80125358 0.23272813 -524.71735 0 918200 -524.71735 -524.71735 0.14771394 0.082828988 0.12238247 0.23793036 -524.71735 0 918300 -524.71735 -524.71735 -0.02856928 -0.066115658 -0.0582812 0.038689019 -524.71735 0 918400 -524.71735 -524.71735 0.00037518912 0.00028711389 0.00025904535 0.00057940813 -524.71735 0 918500 -524.71735 -524.71735 2.9026173e-06 -1.0180476e-05 4.1001933e-05 -2.2113605e-05 -524.71735 0 918600 -524.71735 -524.71735 4.3022346e-07 1.2023942e-06 -1.3707494e-07 2.2535113e-07 -524.71735 0 918695 -524.71735 -524.71735 4.6264178e-09 2.1334454e-08 -2.0410002e-08 1.2954802e-08 -524.71735 0 Loop time of 0.697385 on 1 procs for 815 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 = -524.716458953 -524.717348683 -524.717348683 Force two-norm initial, final = 0.411791 4.75086e-11 Force max component initial, final = 0.35182 1.69403e-11 Final line search alpha, max atom move = 1 1.69403e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60461 | 0.60461 | 0.60461 | 0.0 | 86.70 Neigh | 0.018868 | 0.018868 | 0.018868 | 0.0 | 2.71 Comm | 0.018861 | 0.018861 | 0.018861 | 0.0 | 2.70 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.09 Other | | 0.05431 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 49 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 918695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918695 -524.63145 -524.63145 218.88251 -228.41972 141.59646 743.47078 -524.63145 0 918700 -524.63282 -524.63282 -317.42162 -358.61404 -249.2223 -344.42853 -524.63282 0 918800 -524.63361 -524.63361 1.5747213 3.453609 3.6107433 -2.3401884 -524.63361 0 918900 -524.63362 -524.63362 -0.072240131 0.07214851 -0.32062076 0.031751857 -524.63362 0 919000 -524.63362 -524.63362 -0.00059925945 -0.11014645 -0.22791643 0.33626511 -524.63362 0 919100 -524.63362 -524.63362 0.91869087 1.1242147 0.76925819 0.86259967 -524.63362 0 919140 -524.63362 -524.63362 -0.0046936097 0.014360726 -0.0099777381 -0.018463817 -524.63362 0 Loop time of 0.395241 on 1 procs for 445 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.631452687 -524.633619737 -524.633619737 Force two-norm initial, final = 0.661071 3.49065e-05 Force max component initial, final = 0.590268 1.46577e-05 Final line search alpha, max atom move = 1 1.46577e-05 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32944 | 0.32944 | 0.32944 | 0.0 | 83.35 Neigh | 0.024567 | 0.024567 | 0.024567 | 0.0 | 6.22 Comm | 0.011353 | 0.011353 | 0.011353 | 0.0 | 2.87 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Modify | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.08 Other | | 0.02952 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 919140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919140 -524.52958 -524.52958 275.45448 -247.41859 128.99013 944.79189 -524.52958 0 919200 -524.53291 -524.53291 -1.1735953 -15.293878 0.78713595 10.985956 -524.53291 0 919300 -524.53298 -524.53298 2.4174575 -0.40028993 2.3063181 5.3463444 -524.53298 0 919400 -524.53298 -524.53298 -1.2072399 0.28934782 -3.77149 -0.13957738 -524.53298 0 919500 -524.53298 -524.53298 0.81307447 1.1268107 0.30322025 1.0091924 -524.53298 0 919600 -524.53298 -524.53298 -0.038900186 -0.021129391 -0.034191154 -0.061380012 -524.53298 0 919700 -524.53298 -524.53298 0.0011229521 -0.0062716269 0.013548008 -0.0039075244 -524.53298 0 919800 -524.53298 -524.53298 0.0012799261 -0.00025294831 0.0032539057 0.0008388208 -524.53298 0 919900 -524.53298 -524.53298 4.1655053e-05 5.4217125e-05 5.9707117e-05 1.1040916e-05 -524.53298 0 919976 -524.53298 -524.53298 3.8931916e-08 5.8353453e-08 4.0335612e-08 1.8106683e-08 -524.53298 0 Loop time of 0.74617 on 1 procs for 836 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.529580866 -524.532983495 -524.532983495 Force two-norm initial, final = 0.821855 6.54296e-11 Force max component initial, final = 0.750256 4.63592e-11 Final line search alpha, max atom move = 1 4.63592e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63952 | 0.63952 | 0.63952 | 0.0 | 85.71 Neigh | 0.030471 | 0.030471 | 0.030471 | 0.0 | 4.08 Comm | 0.020077 | 0.020077 | 0.020077 | 0.0 | 2.69 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.01 Modify | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 0.08 Other | | 0.0554 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 79 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 919976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919976 -524.42395 -524.42395 319.87511 -200.13971 92.732982 1067.0321 -524.42395 0 920000 -524.4277 -524.4277 -13.499122 -41.849655 -23.171229 24.523516 -524.4277 0 920100 -524.42821 -524.42821 -12.73741 6.2093852 -21.371224 -23.050392 -524.42821 0 920200 -524.42821 -524.42821 -1.7151374 -0.65674871 -2.1967599 -2.2919035 -524.42821 0 920300 -524.42821 -524.42821 -0.27877952 0.33354809 -0.321323 -0.84856367 -524.42821 0 920400 -524.42821 -524.42821 -1.264845 -0.75420614 -2.0660219 -0.97430697 -524.42821 0 920500 -524.42821 -524.42821 0.027911502 0.10078319 -0.027019002 0.0099703127 -524.42821 0 920600 -524.42821 -524.42821 -1.0745109e-05 0.00097117224 -0.0012462785 0.00024287097 -524.42821 0 920616 -524.42821 -524.42821 -9.3797198e-05 -6.923245e-05 -0.00011363186 -9.8527286e-05 -524.42821 0 Loop time of 0.554088 on 1 procs for 640 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.423947064 -524.428212058 -524.428212058 Force two-norm initial, final = 0.90775 1.80346e-07 Force max component initial, final = 0.847568 9.02894e-08 Final line search alpha, max atom move = 1 9.02894e-08 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47117 | 0.47117 | 0.47117 | 0.0 | 85.04 Neigh | 0.024237 | 0.024237 | 0.024237 | 0.0 | 4.37 Comm | 0.015455 | 0.015455 | 0.015455 | 0.0 | 2.79 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.09 Other | | 0.04266 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 63 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 920616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920616 -524.3257 -524.3257 330.66476 -157.20417 57.603017 1091.5954 -524.3257 0 920700 -524.32993 -524.32993 24.312085 38.995032 29.729393 4.2118316 -524.32993 0 920800 -524.32996 -524.32996 0.05774425 -0.4191954 0.3627444 0.22968375 -524.32996 0 920900 -524.32996 -524.32996 -0.5453716 -1.2847351 -0.098397348 -0.25298235 -524.32996 0 921000 -524.32996 -524.32996 0.33787576 0.34939231 0.24635715 0.41787782 -524.32996 0 921072 -524.32996 -524.32996 0.0015059745 0.016926447 0.00051004218 -0.012918566 -524.32996 0 Loop time of 0.411942 on 1 procs for 456 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.325702555 -524.329963379 -524.329963379 Force two-norm initial, final = 0.918494 1.78358e-05 Force max component initial, final = 0.867388 1.34559e-05 Final line search alpha, max atom move = 1 1.34559e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33593 | 0.33593 | 0.33593 | 0.0 | 81.55 Neigh | 0.033033 | 0.033033 | 0.033033 | 0.0 | 8.02 Comm | 0.012275 | 0.012275 | 0.012275 | 0.0 | 2.98 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.01 Modify | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.08 Other | | 0.03033 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 921072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921072 -524.23874 -524.23874 236.09905 -255.90432 -7.7811897 971.98265 -524.23874 0 921100 -524.2418 -524.2418 97.514125 24.633401 97.41183 170.49714 -524.2418 0 921200 -524.24214 -524.24214 -1.0018394 -3.1747687 3.6793574 -3.5101069 -524.24214 0 921300 -524.24214 -524.24214 -0.72306762 3.1962447 -2.4327826 -2.932665 -524.24214 0 921400 -524.24214 -524.24214 2.0712267 1.6006675 1.4851674 3.127845 -524.24214 0 921500 -524.24214 -524.24214 -0.077081606 -0.10172982 -0.1152088 -0.014306204 -524.24214 0 921560 -524.24214 -524.24214 0.00013414643 0.0049968381 -0.003712589 -0.00088180981 -524.24214 0 Loop time of 0.432532 on 1 procs for 488 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.238744865 -524.242137936 -524.242137936 Force two-norm initial, final = 0.83374 1.2522e-05 Force max component initial, final = 0.772608 3.97351e-06 Final line search alpha, max atom move = 1 3.97351e-06 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36081 | 0.36081 | 0.36081 | 0.0 | 83.42 Neigh | 0.0258 | 0.0258 | 0.0258 | 0.0 | 5.96 Comm | 0.012486 | 0.012486 | 0.012486 | 0.0 | 2.89 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.08 Other | | 0.03304 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 921560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921560 -524.1638 -524.1638 221.48352 -139.32697 -30.154303 833.93183 -524.1638 0 921600 -524.16614 -524.16614 0.82782213 -28.308623 28.114719 2.6773709 -524.16614 0 921700 -524.16627 -524.16627 10.251969 8.7280519 4.4243511 17.603504 -524.16627 0 921800 -524.16627 -524.16627 -1.1944483 1.3034023 -1.0063177 -3.8804294 -524.16627 0 921900 -524.16627 -524.16627 -0.80334201 -1.4997442 -2.6619311 1.7516493 -524.16627 0 922000 -524.16627 -524.16627 0.23335959 0.31477876 0.99669978 -0.61139976 -524.16627 0 922100 -524.16627 -524.16627 0.0051582407 -0.021642732 0.067928662 -0.030811208 -524.16627 0 922200 -524.16627 -524.16627 0.018710147 -0.081471783 0.14677156 -0.0091693392 -524.16627 0 922300 -524.16627 -524.16627 0.0016028552 -0.0039449221 0.00097080469 0.0077826831 -524.16627 0 922322 -524.16627 -524.16627 -0.00033784152 -0.00038026712 -0.00029884544 -0.00033441199 -524.16627 0 Loop time of 0.668076 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 = -524.163799185 -524.166271615 -524.166271615 Force two-norm initial, final = 0.704812 5.6288e-07 Force max component initial, final = 0.66308 3.02448e-07 Final line search alpha, max atom move = 1 3.02448e-07 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56691 | 0.56691 | 0.56691 | 0.0 | 84.86 Neigh | 0.030605 | 0.030605 | 0.030605 | 0.0 | 4.58 Comm | 0.018684 | 0.018684 | 0.018684 | 0.0 | 2.80 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.09 Other | | 0.0512 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 922322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922322 -524.10474 -524.10474 259.55345 94.573376 -25.60107 709.68803 -524.10474 0 922400 -524.1066 -524.1066 -6.973195 -16.50463 10.361856 -14.776811 -524.1066 0 922500 -524.10661 -524.10661 -1.1737532 -1.1865114 -2.7749531 0.44020496 -524.10661 0 922600 -524.10661 -524.10661 -2.9154256 -0.85099161 0.62804346 -8.5233286 -524.10661 0 922700 -524.10661 -524.10661 -0.062268952 -0.029061434 -0.052597886 -0.10514754 -524.10661 0 922707 -524.10661 -524.10661 0.00042244594 -0.00892443 0.013120815 -0.0029290473 -524.10661 0 Loop time of 0.353625 on 1 procs for 385 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 = -524.104744176 -524.106610893 -524.106610893 Force two-norm initial, final = 0.598658 2.13916e-05 Force max component initial, final = 0.564428 1.04385e-05 Final line search alpha, max atom move = 1 1.04385e-05 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28735 | 0.28735 | 0.28735 | 0.0 | 81.26 Neigh | 0.028851 | 0.028851 | 0.028851 | 0.0 | 8.16 Comm | 0.010363 | 0.010363 | 0.010363 | 0.0 | 2.93 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Modify | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.08 Other | | 0.02672 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 922707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922707 -524.06519 -524.06519 260.33556 218.99946 -18.974645 580.98186 -524.06519 0 922800 -524.06642 -524.06642 1.2764106 9.7955879 10.025616 -15.991972 -524.06642 0 922900 -524.06643 -524.06643 0.099359073 -0.51204962 0.350379 0.45974783 -524.06643 0 923000 -524.06643 -524.06643 -0.040630347 0.055389725 -0.13916269 -0.038118079 -524.06643 0 923100 -524.06643 -524.06643 -0.0013751193 -0.020322763 0.016461477 -0.00026407178 -524.06643 0 923176 -524.06643 -524.06643 -0.0004717502 -0.0039440173 0.0024813805 4.7386123e-05 -524.06643 0 Loop time of 0.41808 on 1 procs for 469 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 = -524.065190151 -524.066434393 -524.066434393 Force two-norm initial, final = 0.515121 4.01631e-06 Force max component initial, final = 0.462184 3.13802e-06 Final line search alpha, max atom move = 1 3.13802e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34826 | 0.34826 | 0.34826 | 0.0 | 83.30 Neigh | 0.02641 | 0.02641 | 0.02641 | 0.0 | 6.32 Comm | 0.011941 | 0.011941 | 0.011941 | 0.0 | 2.86 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.00031853 | 0.00031853 | 0.00031853 | 0.0 | 0.08 Other | | 0.0311 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 923176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923176 -524.04329 -524.04329 124.37848 20.73855 -18.423384 370.82029 -524.04329 0 923200 -524.04366 -524.04366 0.085935203 -8.1878448 -4.1964507 12.642101 -524.04366 0 923300 -524.04374 -524.04374 3.929293 8.2663722 1.926324 1.5951827 -524.04374 0 923400 -524.04374 -524.04374 0.71384903 0.71516587 0.42381238 1.0025688 -524.04374 0 923500 -524.04374 -524.04374 0.11105656 -0.12005714 0.39603424 0.057192572 -524.04374 0 923595 -524.04374 -524.04374 -0.00088939962 -0.007681702 0.0015691563 0.0034443468 -524.04374 0 Loop time of 0.364564 on 1 procs for 419 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 = -524.043288236 -524.043740368 -524.043740368 Force two-norm initial, final = 0.307171 1.45294e-05 Force max component initial, final = 0.295067 6.11318e-06 Final line search alpha, max atom move = 1 6.11318e-06 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31087 | 0.31087 | 0.31087 | 0.0 | 85.27 Neigh | 0.01549 | 0.01549 | 0.01549 | 0.0 | 4.25 Comm | 0.01004 | 0.01004 | 0.01004 | 0.0 | 2.75 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.02 Modify | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.09 Other | | 0.02779 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 923595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923595 -524.03441 -524.03441 57.594051 -21.099432 -16.476322 210.35791 -524.03441 0 923600 -524.03446 -524.03446 -75.343167 -61.843663 -62.94745 -101.23839 -524.03446 0 923700 -524.03452 -524.03452 -0.01205043 -0.11718822 0.21430661 -0.13326968 -524.03452 0 923800 -524.03452 -524.03452 0.03336721 0.13920768 -0.14134227 0.10223622 -524.03452 0 923873 -524.03452 -524.03452 -0.017669806 -0.0084623473 -0.018893857 -0.025653212 -524.03452 0 Loop time of 0.241568 on 1 procs for 278 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 = -524.034408654 -524.034516197 -524.034516197 Force two-norm initial, final = 0.171921 3.76707e-05 Force max component initial, final = 0.167407 2.04148e-05 Final line search alpha, max atom move = 1 2.04148e-05 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20647 | 0.20647 | 0.20647 | 0.0 | 85.47 Neigh | 0.0092566 | 0.0092566 | 0.0092566 | 0.0 | 3.83 Comm | 0.0066948 | 0.0066948 | 0.0066948 | 0.0 | 2.77 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.02 Modify | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.09 Other | | 0.01888 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 923873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923873 -524.03845 -524.03845 46.581667 61.951095 -11.680345 89.474252 -524.03845 0 923900 -524.03846 -524.03846 -27.753778 -18.174701 -20.572961 -44.513672 -524.03846 0 924000 -524.03846 -524.03846 -0.0095225465 0.034542509 0.0088182345 -0.071928383 -524.03846 0 924100 -524.03846 -524.03846 -0.00072654394 -0.12213821 0.046704182 0.0732544 -524.03846 0 924116 -524.03846 -524.03846 0.022909183 0.054690176 -0.058419789 0.072457161 -524.03846 0 Loop time of 0.202888 on 1 procs for 243 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 = -524.038449062 -524.038462183 -524.038462183 Force two-norm initial, final = 0.0882169 8.79405e-05 Force max component initial, final = 0.0712099 5.76665e-05 Final line search alpha, max atom move = 1 5.76665e-05 Iterations, force evaluations = 243 486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17768 | 0.17768 | 0.17768 | 0.0 | 87.57 Neigh | 0.0031121 | 0.0031121 | 0.0031121 | 0.0 | 1.53 Comm | 0.0059044 | 0.0059044 | 0.0059044 | 0.0 | 2.91 Output | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.02 Modify | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.08 Other | | 0.01599 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 924116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924116 -524.05576 -524.05576 4.8997105 69.06029 -5.8911395 -48.470019 -524.05576 0 924200 -524.05587 -524.05587 -3.6120394 -1.3967847 -9.6808649 0.24153142 -524.05587 0 924300 -524.05587 -524.05587 0.20732325 -0.10027801 0.042904666 0.6793431 -524.05587 0 924368 -524.05587 -524.05587 -0.02181538 -0.026425058 -0.024466501 -0.014554581 -524.05587 0 Loop time of 0.211782 on 1 procs for 252 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.055759778 -524.05587173 -524.05587173 Force two-norm initial, final = 0.0869749 3.60472e-05 Force max component initial, final = 0.0549648 2.10306e-05 Final line search alpha, max atom move = 1 2.10306e-05 Iterations, force evaluations = 252 504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18466 | 0.18466 | 0.18466 | 0.0 | 87.19 Neigh | 0.0046363 | 0.0046363 | 0.0046363 | 0.0 | 2.19 Comm | 0.0056925 | 0.0056925 | 0.0056925 | 0.0 | 2.69 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.01 Modify | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.09 Other | | 0.01659 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 924368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924368 -524.08963 -524.08963 -130.83692 -138.62415 -0.32082261 -253.56579 -524.08963 0 924400 -524.09023 -524.09023 -6.9201325 -20.521673 -10.156585 9.9178599 -524.09023 0 924500 -524.09028 -524.09028 -0.023393807 -0.080151898 -0.064658509 0.074628985 -524.09028 0 924600 -524.09028 -524.09028 -0.023075672 -0.16195112 -0.16298915 0.25571326 -524.09028 0 924700 -524.09028 -524.09028 -0.020101957 -0.017216495 -0.02106271 -0.022026668 -524.09028 0 924800 -524.09028 -524.09028 -8.801719e-06 0.00010607819 2.7997885e-05 -0.00016048123 -524.09028 0 924900 -524.09028 -524.09028 -6.2858009e-09 -1.1492245e-07 -2.1274933e-07 3.0881437e-07 -524.09028 0 924909 -524.09028 -524.09028 -3.5759446e-08 -3.7696284e-08 -2.8159331e-08 -4.1422724e-08 -524.09028 0 Loop time of 0.459816 on 1 procs for 541 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 = -524.089626075 -524.090276064 -524.090276064 Force two-norm initial, final = 0.256616 6.36454e-11 Force max component initial, final = 0.201806 3.2966e-11 Final line search alpha, max atom move = 1 3.2966e-11 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39689 | 0.39689 | 0.39689 | 0.0 | 86.32 Neigh | 0.01326 | 0.01326 | 0.01326 | 0.0 | 2.88 Comm | 0.012762 | 0.012762 | 0.012762 | 0.0 | 2.78 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.02 Modify | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.08 Other | | 0.03644 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 924909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924909 -524.14352 -524.14352 -151.52342 -82.970165 14.766555 -386.36666 -524.14352 0 925000 -524.14475 -524.14475 -5.182983 8.5754925 -24.484525 0.3600838 -524.14475 0 925100 -524.14477 -524.14477 -0.61797055 -0.48948253 -0.66259275 -0.70183638 -524.14477 0 925200 -524.14477 -524.14477 -0.83416447 -0.99371137 -0.49958746 -1.0091946 -524.14477 0 925300 -524.14477 -524.14477 -0.83279614 -0.027017256 -2.4440669 -0.027304277 -524.14477 0 925400 -524.14477 -524.14477 -0.037067243 -0.047116253 -0.036959545 -0.027125929 -524.14477 0 925500 -524.14477 -524.14477 0.00059647177 0.00058530936 0.00046773236 0.00073637361 -524.14477 0 925600 -524.14477 -524.14477 -5.2098384e-06 -2.1568303e-06 8.3222647e-06 -2.179495e-05 -524.14477 0 925669 -524.14477 -524.14477 1.3503024e-07 1.6705161e-06 -3.6931479e-06 2.4277226e-06 -524.14477 0 Loop time of 0.651704 on 1 procs for 760 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.143524906 -524.144765902 -524.144765902 Force two-norm initial, final = 0.349639 3.78417e-09 Force max component initial, final = 0.307445 2.938e-09 Final line search alpha, max atom move = 1 2.938e-09 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5573 | 0.5573 | 0.5573 | 0.0 | 85.51 Neigh | 0.024238 | 0.024238 | 0.024238 | 0.0 | 3.72 Comm | 0.01825 | 0.01825 | 0.01825 | 0.0 | 2.80 Output | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.01 Modify | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.09 Other | | 0.05125 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 925669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925669 -524.21507 -524.21507 -95.279943 138.07624 36.038448 -459.95452 -524.21507 0 925700 -524.21645 -524.21645 32.511504 -56.892418 181.97789 -27.550962 -524.21645 0 925800 -524.21667 -524.21667 3.3753415 2.8863964 3.382112 3.857516 -524.21667 0 925900 -524.21668 -524.21668 -0.9695042 0.75522446 -2.918834 -0.74490309 -524.21668 0 926000 -524.21668 -524.21668 2.2960192 4.0175212 1.068112 1.8024243 -524.21668 0 926100 -524.21668 -524.21668 0.0424556 0.093951603 0.01941531 0.013999888 -524.21668 0 926200 -524.21668 -524.21668 0.016365777 0.013362196 0.016781939 0.018953197 -524.21668 0 926238 -524.21668 -524.21668 -0.00066191763 -0.0015943499 -0.0036663603 0.0032749573 -524.21668 0 Loop time of 0.51173 on 1 procs for 569 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.215067394 -524.216680382 -524.216680382 Force two-norm initial, final = 0.420427 7.66401e-06 Force max component initial, final = 0.365919 2.91616e-06 Final line search alpha, max atom move = 1 2.91616e-06 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41859 | 0.41859 | 0.41859 | 0.0 | 81.80 Neigh | 0.038864 | 0.038864 | 0.038864 | 0.0 | 7.59 Comm | 0.015248 | 0.015248 | 0.015248 | 0.0 | 2.98 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.0004344 | 0.0004344 | 0.0004344 | 0.0 | 0.08 Other | | 0.03852 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 100 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 926238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926238 -524.29898 -524.29898 -63.577162 301.14614 47.181844 -539.05946 -524.29898 0 926300 -524.30081 -524.30081 62.470418 18.222486 101.73999 67.448781 -524.30081 0 926400 -524.30096 -524.30096 -4.6887732 6.6801576 -10.465024 -10.281453 -524.30096 0 926500 -524.30096 -524.30096 -2.9498714 -3.5608314 -2.8571419 -2.4316408 -524.30096 0 926600 -524.30096 -524.30096 0.026534533 0.0057677498 -0.064526854 0.1383627 -524.30096 0 926700 -524.30096 -524.30096 0.0062482362 0.042140537 -0.040414729 0.017018901 -524.30096 0 926736 -524.30096 -524.30096 0.0095542443 0.0021949502 0.014480035 0.011987748 -524.30096 0 Loop time of 0.445972 on 1 procs for 498 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 = -524.298981187 -524.300960098 -524.300960098 Force two-norm initial, final = 0.527986 4.80526e-05 Force max component initial, final = 0.428764 1.15152e-05 Final line search alpha, max atom move = 1 1.15152e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36215 | 0.36215 | 0.36215 | 0.0 | 81.21 Neigh | 0.036926 | 0.036926 | 0.036926 | 0.0 | 8.28 Comm | 0.013416 | 0.013416 | 0.013416 | 0.0 | 3.01 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.08 Other | | 0.03304 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 96 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 : 926736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926736 -524.39165 -524.39165 -175.41195 188.6767 -13.700545 -701.212 -524.39165 0 926800 -524.39433 -524.39433 12.005181 -33.695746 21.310308 48.400981 -524.39433 0 926900 -524.3944 -524.3944 -0.2743156 -0.23424791 -0.2960582 -0.29264069 -524.3944 0 927000 -524.3944 -524.3944 0.054341651 -0.044951271 0.10184244 0.10613378 -524.3944 0 927082 -524.3944 -524.3944 0.0055606066 0.0051773177 0.0070906573 0.0044138447 -524.3944 0 Loop time of 0.31827 on 1 procs for 346 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 = -524.391652529 -524.394403412 -524.394403412 Force two-norm initial, final = 0.618499 1.15817e-05 Force max component initial, final = 0.557634 5.63738e-06 Final line search alpha, max atom move = 1 5.63738e-06 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25185 | 0.25185 | 0.25185 | 0.0 | 79.13 Neigh | 0.033047 | 0.033047 | 0.033047 | 0.0 | 10.38 Comm | 0.0099409 | 0.0099409 | 0.0099409 | 0.0 | 3.12 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.01 Modify | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.07 Other | | 0.02316 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 86 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 927082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927082 -524.49078 -524.49078 -252.96972 128.01771 -72.143755 -814.78312 -524.49078 0 927100 -524.49336 -524.49336 43.68357 83.660372 186.7158 -139.32546 -524.49336 0 927200 -524.49406 -524.49406 9.5036486 29.144834 25.106719 -25.740608 -524.49406 0 927300 -524.49407 -524.49407 3.5892258 16.53088 -5.9016744 0.13847207 -524.49407 0 927400 -524.49407 -524.49407 -0.05005987 -2.2430571 0.14302578 1.9498517 -524.49407 0 927500 -524.49407 -524.49407 0.02919951 0.021053563 0.050816712 0.015728256 -524.49407 0 927600 -524.49407 -524.49407 0.0045549112 0.0028034037 0.013812825 -0.0029514953 -524.49407 0 927700 -524.49407 -524.49407 0.0031572435 0.00081699665 0.0029166592 0.0057380747 -524.49407 0 927738 -524.49407 -524.49407 0.006099152 0.0090186466 0.0020623995 0.0072164097 -524.49407 0 Loop time of 0.570384 on 1 procs for 656 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 = -524.490778919 -524.494068837 -524.494068837 Force two-norm initial, final = 0.70009 1.07937e-05 Force max component initial, final = 0.647778 7.16722e-06 Final line search alpha, max atom move = 1 7.16722e-06 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47381 | 0.47381 | 0.47381 | 0.0 | 83.07 Neigh | 0.035546 | 0.035546 | 0.035546 | 0.0 | 6.23 Comm | 0.016735 | 0.016735 | 0.016735 | 0.0 | 2.93 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.09 Other | | 0.04371 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 94 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 927738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927738 -524.58865 -524.58865 -360.97588 83.596046 -138.13678 -1028.3869 -524.58865 0 927800 -524.59223 -524.59223 -28.2421 33.334336 -44.885909 -73.174728 -524.59223 0 927900 -524.59252 -524.59252 1.452277 -4.5906076 6.6775979 2.2698407 -524.59252 0 928000 -524.59252 -524.59252 0.51701565 2.1269257 -1.7460388 1.17016 -524.59252 0 928100 -524.59253 -524.59253 0.4783515 0.54516195 0.68926993 0.20062262 -524.59253 0 928200 -524.59253 -524.59253 0.045895867 0.015368219 0.07855349 0.043765891 -524.59253 0 928300 -524.59253 -524.59253 -0.0037773957 -0.0050433033 0.017953498 -0.024242381 -524.59253 0 928302 -524.59253 -524.59253 -8.4402893e-05 0.0022593899 -0.0028023247 0.00028972607 -524.59253 0 Loop time of 0.494164 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 = -524.588648541 -524.592525378 -524.592525378 Force two-norm initial, final = 0.862374 4.25454e-06 Force max component initial, final = 0.817349 2.22653e-06 Final line search alpha, max atom move = 1 2.22653e-06 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40703 | 0.40703 | 0.40703 | 0.0 | 82.37 Neigh | 0.034421 | 0.034421 | 0.034421 | 0.0 | 6.97 Comm | 0.014791 | 0.014791 | 0.014791 | 0.0 | 2.99 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00042629 | 0.00042629 | 0.00042629 | 0.0 | 0.09 Other | | 0.03743 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 928302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928302 -524.67804 -524.67804 -409.5105 61.727103 -130.59329 -1159.6653 -524.67804 0 928400 -524.6821 -524.6821 -70.226987 -15.488045 -88.647753 -106.54516 -524.6821 0 928500 -524.68218 -524.68218 -2.5783205 1.0321524 -2.1538736 -6.6132403 -524.68218 0 928600 -524.68218 -524.68218 -1.1851379 -2.540413 -0.059482459 -0.9555183 -524.68218 0 928700 -524.68218 -524.68218 -0.039504671 -0.37522766 0.18490666 0.07180699 -524.68218 0 928800 -524.68218 -524.68218 -0.070301547 -0.10559339 -0.04528805 -0.060023207 -524.68218 0 928861 -524.68218 -524.68218 0.0020375689 0.00060653358 0.0034464327 0.0020597405 -524.68218 0 Loop time of 0.499321 on 1 procs for 559 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.678040872 -524.682180209 -524.682180209 Force two-norm initial, final = 0.956102 6.24064e-06 Force max component initial, final = 0.921367 2.7372e-06 Final line search alpha, max atom move = 1 2.7372e-06 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40293 | 0.40293 | 0.40293 | 0.0 | 80.70 Neigh | 0.043529 | 0.043529 | 0.043529 | 0.0 | 8.72 Comm | 0.015247 | 0.015247 | 0.015247 | 0.0 | 3.05 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00040746 | 0.00040746 | 0.00040746 | 0.0 | 0.08 Other | | 0.03714 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 116 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 928861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928861 -524.75024 -524.75024 -332.79195 60.47128 -85.735601 -973.11154 -524.75024 0 928900 -524.75251 -524.75251 -1.2049561 28.206287 -37.152125 5.3309693 -524.75251 0 929000 -524.75275 -524.75275 10.178278 8.681512 15.847774 6.005548 -524.75275 0 929100 -524.75276 -524.75276 0.81310822 0.37580153 -2.0191421 4.0826653 -524.75276 0 929200 -524.75276 -524.75276 -2.0997125 -1.9088804 -0.085276887 -4.3049801 -524.75276 0 929300 -524.75276 -524.75276 0.013226002 0.064132224 -0.087422324 0.062968107 -524.75276 0 929400 -524.75276 -524.75276 0.0013398886 0.0027145981 0.00020822305 0.0010968446 -524.75276 0 929500 -524.75276 -524.75276 -9.0901579e-06 -9.761555e-06 -7.8148182e-06 -9.6941004e-06 -524.75276 0 929509 -524.75276 -524.75276 5.8886765e-06 6.9234505e-06 5.2816603e-06 5.4609187e-06 -524.75276 0 Loop time of 0.570955 on 1 procs for 648 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.750239601 -524.752764999 -524.752764999 Force two-norm initial, final = 0.797023 8.24087e-09 Force max component initial, final = 0.772844 5.49628e-09 Final line search alpha, max atom move = 1 5.49628e-09 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4676 | 0.4676 | 0.4676 | 0.0 | 81.90 Neigh | 0.041703 | 0.041703 | 0.041703 | 0.0 | 7.30 Comm | 0.017188 | 0.017188 | 0.017188 | 0.0 | 3.01 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.09 Other | | 0.04388 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 110 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 929509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929509 -524.7929 -524.7929 -204.73513 22.410677 -30.129776 -606.48629 -524.7929 0 929600 -524.79373 -524.79373 -6.7900505 4.5819595 -11.002426 -13.949685 -524.79373 0 929700 -524.79374 -524.79374 1.7313272 3.8789579 -0.89243759 2.2074614 -524.79374 0 929800 -524.79374 -524.79374 0.15626106 0.046920618 0.31128301 0.11057956 -524.79374 0 929900 -524.79374 -524.79374 0.038840393 0.039891901 0.038750732 0.037878544 -524.79374 0 929913 -524.79374 -524.79374 -0.0013978324 0.0038655849 -0.028058848 0.019999766 -524.79374 0 Loop time of 0.351644 on 1 procs for 404 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.79289837 -524.79373596 -524.79373596 Force two-norm initial, final = 0.492556 4.77066e-05 Force max component initial, final = 0.48153 2.22741e-05 Final line search alpha, max atom move = 1 2.22741e-05 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29137 | 0.29137 | 0.29137 | 0.0 | 82.86 Neigh | 0.022297 | 0.022297 | 0.022297 | 0.0 | 6.34 Comm | 0.010408 | 0.010408 | 0.010408 | 0.0 | 2.96 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.09 Other | | 0.0272 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 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 : 929913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929913 -524.79855 -524.79855 -76.656452 -58.699396 28.375665 -199.64563 -524.79855 0 930000 -524.7986 -524.7986 11.913097 25.742895 3.5531879 6.4432098 -524.7986 0 930100 -524.79861 -524.79861 -0.055003868 0.10770784 -0.73500124 0.4622818 -524.79861 0 930200 -524.79861 -524.79861 -0.0077353851 0.50315424 0.14367954 -0.67003993 -524.79861 0 930300 -524.79861 -524.79861 -8.664487e-05 0.029597014 -0.044142686 0.014285737 -524.79861 0 930385 -524.79861 -524.79861 0.001124212 0.0012423679 0.00079684218 0.0013334259 -524.79861 0 Loop time of 0.397611 on 1 procs for 472 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 = -524.798551741 -524.798606332 -524.798606332 Force two-norm initial, final = 0.167651 2.17372e-06 Force max component initial, final = 0.158486 1.05855e-06 Final line search alpha, max atom move = 1 1.05855e-06 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33974 | 0.33974 | 0.33974 | 0.0 | 85.45 Neigh | 0.013664 | 0.013664 | 0.013664 | 0.0 | 3.44 Comm | 0.011209 | 0.011209 | 0.011209 | 0.0 | 2.82 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.01 Modify | 0.0003705 | 0.0003705 | 0.0003705 | 0.0 | 0.09 Other | | 0.03257 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 930385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930385 -524.76611 -524.76611 42.486192 -152.57682 87.098181 192.93722 -524.76611 0 930400 -524.76634 -524.76634 -27.74961 -30.526402 3.9367094 -56.659138 -524.76634 0 930500 -524.76636 -524.76636 -0.1413585 -0.21560701 -1.7490714 1.5406029 -524.76636 0 930600 -524.76636 -524.76636 0.047744175 0.068627203 -0.15420635 0.22881167 -524.76636 0 930700 -524.76636 -524.76636 0.028980224 0.015872861 0.054761155 0.016306657 -524.76636 0 930800 -524.76636 -524.76636 0.00033737523 0.0019290184 -0.0028698202 0.0019529275 -524.76636 0 930819 -524.76636 -524.76636 -1.6954168e-05 3.0810184e-05 -0.00042503084 0.00034335815 -524.76636 0 Loop time of 0.363004 on 1 procs for 434 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 = -524.766106487 -524.766358483 -524.766358483 Force two-norm initial, final = 0.221708 4.83266e-07 Force max component initial, final = 0.153153 3.37386e-07 Final line search alpha, max atom move = 1 3.37386e-07 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31309 | 0.31309 | 0.31309 | 0.0 | 86.25 Neigh | 0.010598 | 0.010598 | 0.010598 | 0.0 | 2.92 Comm | 0.010069 | 0.010069 | 0.010069 | 0.0 | 2.77 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.02 Modify | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.08 Other | | 0.02888 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 930819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930819 -524.70001 -524.70001 149.66258 -227.60464 137.63809 538.9543 -524.70001 0 930900 -524.70119 -524.70119 -2.7520123 -18.118688 -0.093395024 9.9560465 -524.70119 0 931000 -524.70119 -524.70119 0.25613227 0.52714575 0.40211012 -0.16085905 -524.70119 0 931100 -524.70119 -524.70119 0.4962108 1.2697708 -0.36507579 0.58393738 -524.70119 0 931200 -524.70119 -524.70119 0.20506542 1.2562616 -0.17847328 -0.46259203 -524.70119 0 931300 -524.70119 -524.70119 0.0052797265 0.0053851994 -0.00075454934 0.011208529 -524.70119 0 931310 -524.70119 -524.70119 0.0075096597 0.0098576286 -0.00193658 0.01460793 -524.70119 0 Loop time of 0.412553 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 = -524.700006582 -524.701193522 -524.701193522 Force two-norm initial, final = 0.502372 1.68929e-05 Force max component initial, final = 0.427839 1.15953e-05 Final line search alpha, max atom move = 1 1.15953e-05 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35391 | 0.35391 | 0.35391 | 0.0 | 85.78 Neigh | 0.014267 | 0.014267 | 0.014267 | 0.0 | 3.46 Comm | 0.011544 | 0.011544 | 0.011544 | 0.0 | 2.80 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.10 Other | | 0.03238 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 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 : 931310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931310 -524.60949 -524.60949 209.26615 -291.8095 129.39027 790.21768 -524.60949 0 931400 -524.61184 -524.61184 0.28160522 -1.5900273 4.4992858 -2.0644428 -524.61184 0 931500 -524.61184 -524.61184 0.73860027 0.55331174 1.4362615 0.22622758 -524.61184 0 931600 -524.61184 -524.61184 0.0026976247 0.012465075 -0.0053396319 0.00096743059 -524.61184 0 931603 -524.61184 -524.61184 0.0017307741 -0.0054624649 -0.016232591 0.026887378 -524.61184 0 Loop time of 0.256018 on 1 procs for 293 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.609485302 -524.611843615 -524.611843615 Force two-norm initial, final = 0.709701 2.67926e-05 Force max component initial, final = 0.627382 2.13445e-05 Final line search alpha, max atom move = 1 2.13445e-05 Iterations, force evaluations = 293 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21142 | 0.21142 | 0.21142 | 0.0 | 82.58 Neigh | 0.017391 | 0.017391 | 0.017391 | 0.0 | 6.79 Comm | 0.0075696 | 0.0075696 | 0.0075696 | 0.0 | 2.96 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.01 Modify | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.08 Other | | 0.01939 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 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 : 931603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931603 -524.50707 -524.50707 251.95564 -290.70122 89.374348 957.19378 -524.50707 0 931700 -524.51045 -524.51045 2.9740322 -15.844167 11.942545 12.823718 -524.51045 0 931800 -524.51046 -524.51046 1.8584891 0.21251962 2.78542 2.5775276 -524.51046 0 931900 -524.51046 -524.51046 0.697346 1.1437305 0.40304289 0.54526457 -524.51046 0 931963 -524.51046 -524.51046 -0.004729154 -0.0014920866 -0.0055481825 -0.0071471928 -524.51046 0 Loop time of 0.320279 on 1 procs for 360 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.507068059 -524.510459164 -524.510459164 Force two-norm initial, final = 0.835578 3.01464e-05 Force max component initial, final = 0.760108 7.66005e-06 Final line search alpha, max atom move = 1 7.66005e-06 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26246 | 0.26246 | 0.26246 | 0.0 | 81.95 Neigh | 0.023854 | 0.023854 | 0.023854 | 0.0 | 7.45 Comm | 0.0095212 | 0.0095212 | 0.0095212 | 0.0 | 2.97 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.08 Other | | 0.02414 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 931963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931963 -524.57026 -524.57026 -376.38171 -194.75691 -16.827143 -917.56107 -524.57026 0 932000 -524.57249 -524.57249 88.697673 140.12075 121.69887 4.2733996 -524.57249 0 932100 -524.57269 -524.57269 -4.912143 -24.474346 4.7347321 5.0031847 -524.57269 0 932200 -524.57269 -524.57269 3.2202113 6.7992339 1.5771831 1.2842169 -524.57269 0 932300 -524.57269 -524.57269 -0.57099295 -1.302955 -1.2357164 0.82569259 -524.57269 0 932400 -524.57269 -524.57269 -0.1203995 -0.11949887 -0.1359745 -0.10572514 -524.57269 0 932500 -524.57269 -524.57269 0.0072038921 0.0045455755 0.0092455417 0.0078205592 -524.57269 0 932600 -524.57269 -524.57269 -0.0018860737 -0.0010381885 -0.0027046593 -0.0019153734 -524.57269 0 932700 -524.57269 -524.57269 -1.706539e-07 -1.2869703e-05 2.5888727e-05 -1.3530987e-05 -524.57269 0 932710 -524.57269 -524.57269 5.8891718e-07 -7.8133353e-06 1.2027097e-05 -2.4470104e-06 -524.57269 0 Loop time of 0.656555 on 1 procs for 747 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.570261933 -524.572694436 -524.572694436 Force two-norm initial, final = 0.768869 1.15926e-08 Force max component initial, final = 0.728837 9.54988e-09 Final line search alpha, max atom move = 1 9.54988e-09 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54307 | 0.54307 | 0.54307 | 0.0 | 82.71 Neigh | 0.043775 | 0.043775 | 0.043775 | 0.0 | 6.67 Comm | 0.019394 | 0.019394 | 0.019394 | 0.0 | 2.95 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 0.09 Other | | 0.04966 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 114 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 932710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932710 -524.47204 -524.47204 296.40848 -233.8971 115.85742 1007.2651 -524.47204 0 932800 -524.47552 -524.47552 21.360071 23.634476 0.67940204 39.766336 -524.47552 0 932900 -524.47556 -524.47556 -6.6335143 -5.5846526 -5.9061408 -8.4097495 -524.47556 0 933000 -524.47556 -524.47556 -2.1933995 -1.5759847 -2.4544844 -2.5497293 -524.47556 0 933100 -524.47557 -524.47557 0.31170833 1.4557611 0.64284461 -1.1634807 -524.47557 0 933200 -524.47557 -524.47557 -0.020124356 0.15729133 -0.086717195 -0.1309472 -524.47557 0 933270 -524.47557 -524.47557 -0.028713544 0.043051547 -0.065764545 -0.063427635 -524.47557 0 Loop time of 0.499888 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 = -524.472035018 -524.475566537 -524.475566537 Force two-norm initial, final = 0.863721 8.06523e-05 Force max component initial, final = 0.799837 5.22357e-05 Final line search alpha, max atom move = 1 5.22357e-05 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40791 | 0.40791 | 0.40791 | 0.0 | 81.60 Neigh | 0.039119 | 0.039119 | 0.039119 | 0.0 | 7.83 Comm | 0.01497 | 0.01497 | 0.01497 | 0.0 | 2.99 Output | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.01 Modify | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.08 Other | | 0.03741 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 102 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 933270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933270 -524.38158 -524.38158 367.30845 -111.9483 133.33596 1080.5377 -524.38158 0 933300 -524.38506 -524.38506 19.394916 36.674668 60.161272 -38.651191 -524.38506 0 933400 -524.38553 -524.38553 -23.763357 -32.951551 -10.742554 -27.595964 -524.38553 0 933500 -524.38554 -524.38554 0.0026885065 -4.782143 3.127086 1.6631225 -524.38554 0 933600 -524.38554 -524.38554 0.15524179 -4.8789706 3.1306908 2.2140051 -524.38554 0 933700 -524.38554 -524.38554 0.22275896 0.45052616 0.34046767 -0.12271696 -524.38554 0 933784 -524.38554 -524.38554 0.032908949 0.034703818 0.045917835 0.018105193 -524.38554 0 Loop time of 0.453959 on 1 procs for 514 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.381580394 -524.38554015 -524.38554015 Force two-norm initial, final = 0.906967 6.29924e-05 Force max component initial, final = 0.858281 3.6486e-05 Final line search alpha, max atom move = 1 3.6486e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3736 | 0.3736 | 0.3736 | 0.0 | 82.30 Neigh | 0.032356 | 0.032356 | 0.032356 | 0.0 | 7.13 Comm | 0.013391 | 0.013391 | 0.013391 | 0.0 | 2.95 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.09 Other | | 0.03411 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 933784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933784 -524.30365 -524.30365 316.14934 -163.37902 94.458348 1017.3687 -524.30365 0 933800 -524.30636 -524.30636 58.736604 55.534717 109.1127 11.562397 -524.30636 0 933900 -524.30692 -524.30692 -2.1898939 -1.7302478 -2.258278 -2.581156 -524.30692 0 934000 -524.30692 -524.30692 -1.2228858 -2.2548188 -1.9181475 0.50430877 -524.30692 0 934100 -524.30692 -524.30692 -0.34734419 -0.28991059 -0.23880633 -0.51331564 -524.30692 0 934200 -524.30692 -524.30692 0.010283419 -0.057256542 0.027977606 0.060129194 -524.30692 0 934300 -524.30692 -524.30692 0.037868234 -0.050942017 0.095248048 0.069298671 -524.30692 0 934400 -524.30692 -524.30692 0.083549133 0.094866057 0.049584238 0.1061971 -524.30692 0 934443 -524.30692 -524.30692 -0.00222798 -0.001690644 -0.0071661702 0.0021728743 -524.30692 0 Loop time of 0.567581 on 1 procs for 659 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 = -524.303651245 -524.306923401 -524.306923401 Force two-norm initial, final = 0.854186 1.01615e-05 Force max component initial, final = 0.808404 5.69604e-06 Final line search alpha, max atom move = 1 5.69604e-06 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48087 | 0.48087 | 0.48087 | 0.0 | 84.72 Neigh | 0.025294 | 0.025294 | 0.025294 | 0.0 | 4.46 Comm | 0.016205 | 0.016205 | 0.016205 | 0.0 | 2.86 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00048757 | 0.00048757 | 0.00048757 | 0.0 | 0.09 Other | | 0.04464 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 65 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 934443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934443 -524.23923 -524.23923 323.56404 -20.248461 71.483983 919.45659 -524.23923 0 934500 -524.2419 -524.2419 80.200837 123.11149 67.500918 49.990107 -524.2419 0 934600 -524.24197 -524.24197 -5.3409204 4.7291916 -7.7990679 -12.952885 -524.24197 0 934700 -524.24198 -524.24198 2.0301622 1.6416385 6.2331512 -1.7843032 -524.24198 0 934800 -524.24198 -524.24198 -0.8443631 -2.857794 0.0054826455 0.31922203 -524.24198 0 934895 -524.24198 -524.24198 0.011622754 0.021613081 0.026051213 -0.012796033 -524.24198 0 Loop time of 0.405712 on 1 procs for 452 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.239233724 -524.24197717 -524.24197717 Force two-norm initial, final = 0.761612 3.89279e-05 Force max component initial, final = 0.730824 2.07142e-05 Final line search alpha, max atom move = 1 2.07142e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32918 | 0.32918 | 0.32918 | 0.0 | 81.14 Neigh | 0.033387 | 0.033387 | 0.033387 | 0.0 | 8.23 Comm | 0.012295 | 0.012295 | 0.012295 | 0.0 | 3.03 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.09 Other | | 0.03045 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 86 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 934895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934895 -524.19293 -524.19293 335.93911 194.77492 53.497106 759.54529 -524.19293 0 934900 -524.19401 -524.19401 -230.57469 -206.04533 -205.78199 -279.89674 -524.19401 0 935000 -524.19476 -524.19476 -2.8154981 -17.757459 -1.3482145 10.659179 -524.19476 0 935100 -524.19477 -524.19477 -0.032449537 -0.51584237 1.0295111 -0.61101738 -524.19477 0 935200 -524.19477 -524.19477 0.50622375 0.53321185 0.034272483 0.95118691 -524.19477 0 935300 -524.19477 -524.19477 -0.045203966 -0.16024165 0.20464324 -0.18001349 -524.19477 0 935375 -524.19477 -524.19477 -0.022884859 -0.013858579 -0.023546484 -0.031249515 -524.19477 0 Loop time of 0.427622 on 1 procs for 480 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.192928118 -524.194766078 -524.194766078 Force two-norm initial, final = 0.648505 4.5911e-05 Force max component initial, final = 0.603927 2.48475e-05 Final line search alpha, max atom move = 1 2.48475e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35631 | 0.35631 | 0.35631 | 0.0 | 83.32 Neigh | 0.026274 | 0.026274 | 0.026274 | 0.0 | 6.14 Comm | 0.012342 | 0.012342 | 0.012342 | 0.0 | 2.89 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.08 Other | | 0.03228 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 935375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935375 -524.16499 -524.16499 233.503 152.62581 28.197126 519.68606 -524.16499 0 935400 -524.16576 -524.16576 -42.003073 -61.707514 22.518392 -86.820098 -524.16576 0 935500 -524.16585 -524.16585 -0.27255094 -0.62327055 0.23509252 -0.4294748 -524.16585 0 935600 -524.16585 -524.16585 0.40092081 0.013241158 -0.60478364 1.7943049 -524.16585 0 935700 -524.16585 -524.16585 0.11035747 0.73976435 -0.29475238 -0.11393956 -524.16585 0 935742 -524.16585 -524.16585 -0.0083222269 -0.034996664 -0.020965832 0.030995815 -524.16585 0 Loop time of 0.320136 on 1 procs for 367 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.164993475 -524.165850012 -524.165850012 Force two-norm initial, final = 0.447138 7.64758e-05 Force max component initial, final = 0.41333 2.78385e-05 Final line search alpha, max atom move = 1 2.78385e-05 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2702 | 0.2702 | 0.2702 | 0.0 | 84.40 Neigh | 0.01622 | 0.01622 | 0.01622 | 0.0 | 5.07 Comm | 0.0090532 | 0.0090532 | 0.0090532 | 0.0 | 2.83 Output | 4.6492e-05 | 4.6492e-05 | 4.6492e-05 | 0.0 | 0.01 Modify | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.08 Other | | 0.02436 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 935742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935742 -524.15057 -524.15057 85.20363 -42.018224 4.1180356 293.51108 -524.15057 0 935800 -524.15079 -524.15079 -10.851269 -1.710407 -17.244069 -13.59933 -524.15079 0 935900 -524.1508 -524.1508 -1.8576894 -3.3526934 -0.79029903 -1.4300759 -524.1508 0 936000 -524.1508 -524.1508 0.34700155 -0.47374434 0.84400312 0.67074587 -524.1508 0 936100 -524.1508 -524.1508 0.50190038 0.65808596 0.29593497 0.55168021 -524.1508 0 936200 -524.1508 -524.1508 3.238557e-06 -0.00040164058 0.0001000051 0.00031135115 -524.1508 0 936300 -524.1508 -524.1508 1.5091437e-06 -3.6681588e-05 6.6176526e-05 -2.4967507e-05 -524.1508 0 936323 -524.1508 -524.1508 6.5123561e-07 -2.3794097e-06 2.7311461e-06 1.6019704e-06 -524.1508 0 Loop time of 0.497098 on 1 procs for 581 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.150572019 -524.150804148 -524.150804148 Force two-norm initial, final = 0.24227 3.91653e-09 Force max component initial, final = 0.233489 2.17286e-09 Final line search alpha, max atom move = 1 2.17286e-09 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42755 | 0.42755 | 0.42755 | 0.0 | 86.01 Neigh | 0.017007 | 0.017007 | 0.017007 | 0.0 | 3.42 Comm | 0.013674 | 0.013674 | 0.013674 | 0.0 | 2.75 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 0.08 Other | | 0.03838 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 936323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936323 -524.14777 -524.14777 56.832598 18.926406 -9.6136214 161.18501 -524.14777 0 936400 -524.14782 -524.14782 1.4464037 7.2318079 -0.54850151 -2.3440952 -524.14782 0 936500 -524.14782 -524.14782 0.050266086 0.040830374 0.086276182 0.023691703 -524.14782 0 936600 -524.14782 -524.14782 -0.0040072052 -5.7128127e-05 -0.0025641853 -0.0094003023 -524.14782 0 936700 -524.14782 -524.14782 -0.0016777318 -0.0015608094 -0.0016119988 -0.0018603872 -524.14782 0 936736 -524.14782 -524.14782 -4.6582464e-06 6.1788937e-05 4.1418823e-06 -7.9905558e-05 -524.14782 0 Loop time of 0.347301 on 1 procs for 413 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.147773451 -524.147816655 -524.147816655 Force two-norm initial, final = 0.130293 8.06689e-08 Force max component initial, final = 0.128235 6.35699e-08 Final line search alpha, max atom move = 1 6.35699e-08 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30591 | 0.30591 | 0.30591 | 0.0 | 88.08 Neigh | 0.0046942 | 0.0046942 | 0.0046942 | 0.0 | 1.35 Comm | 0.0091102 | 0.0091102 | 0.0091102 | 0.0 | 2.62 Output | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.01 Modify | 0.00030661 | 0.00030661 | 0.00030661 | 0.0 | 0.09 Other | | 0.02723 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 936736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936736 -524.15698 -524.15698 36.267935 91.6064 -21.675389 38.872793 -524.15698 0 936800 -524.15701 -524.15701 -1.1466656 -1.6840719 -0.57024163 -1.1856833 -524.15701 0 936900 -524.15701 -524.15701 -0.064292285 -0.02335291 -0.04459728 -0.12492667 -524.15701 0 937000 -524.15701 -524.15701 -0.012878864 -0.032308784 -0.027464642 0.021136832 -524.15701 0 937023 -524.15701 -524.15701 0.022605238 0.069459276 -0.053323551 0.05167999 -524.15701 0 Loop time of 0.240035 on 1 procs for 287 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.156976057 -524.157005655 -524.157005655 Force two-norm initial, final = 0.086971 9.21777e-05 Force max component initial, final = 0.0728834 5.52619e-05 Final line search alpha, max atom move = 1 5.52619e-05 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21303 | 0.21303 | 0.21303 | 0.0 | 88.75 Neigh | 0.001559 | 0.001559 | 0.001559 | 0.0 | 0.65 Comm | 0.0062582 | 0.0062582 | 0.0062582 | 0.0 | 2.61 Output | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.01 Modify | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.09 Other | | 0.01894 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 937023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937023 -524.17948 -524.17948 -74.028129 -48.302054 -35.666774 -138.11556 -524.17948 0 937100 -524.17977 -524.17977 -5.5929299 -4.6928412 -17.505268 5.4193193 -524.17977 0 937200 -524.17978 -524.17978 0.4200737 0.9590511 0.63285951 -0.33168951 -524.17978 0 937300 -524.17978 -524.17978 -0.021402741 0.17348212 -0.16229981 -0.075390535 -524.17978 0 937400 -524.17978 -524.17978 0.0066565407 0.023872749 0.0072656464 -0.011168773 -524.17978 0 937442 -524.17978 -524.17978 0.0025183353 0.0051554317 0.0023792909 2.0283204e-05 -524.17978 0 Loop time of 0.376278 on 1 procs for 419 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.179479727 -524.179779367 -524.179779367 Force two-norm initial, final = 0.146479 1.00095e-05 Force max component initial, final = 0.109888 4.1015e-06 Final line search alpha, max atom move = 1 4.1015e-06 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31075 | 0.31075 | 0.31075 | 0.0 | 82.58 Neigh | 0.026511 | 0.026511 | 0.026511 | 0.0 | 7.05 Comm | 0.01088 | 0.01088 | 0.01088 | 0.0 | 2.89 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.01 Modify | 0.00029349 | 0.00029349 | 0.00029349 | 0.0 | 0.08 Other | | 0.0278 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 937442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937442 -524.21955 -524.21955 -168.99164 -155.46968 -43.654602 -307.85063 -524.21955 0 937500 -524.22042 -524.22042 -8.9100265 -0.4043572 1.356774 -27.682496 -524.22042 0 937600 -524.22044 -524.22044 2.1140995 2.2170747 3.0160152 1.1092087 -524.22044 0 937700 -524.22044 -524.22044 2.6549438 2.3501358 3.8425125 1.7721832 -524.22044 0 937800 -524.22044 -524.22044 -9.1129818 -17.818177 -11.033838 1.5130694 -524.22044 0 937900 -524.22044 -524.22044 -0.34961082 -0.43348844 -0.67393135 0.058587341 -524.22044 0 938000 -524.22044 -524.22044 -0.073642675 -0.12563483 -0.11308421 0.017791015 -524.22044 0 938100 -524.22044 -524.22044 -0.015086239 -0.0023230587 -0.0038358082 -0.03909985 -524.22044 0 938168 -524.22044 -524.22044 -0.0044981727 -0.0044123142 -0.0044746983 -0.0046075056 -524.22044 0 Loop time of 0.630974 on 1 procs for 726 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 = -524.219550448 -524.220442236 -524.220442236 Force two-norm initial, final = 0.307425 7.84156e-06 Force max component initial, final = 0.24491 3.66533e-06 Final line search alpha, max atom move = 1 3.66533e-06 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54013 | 0.54013 | 0.54013 | 0.0 | 85.60 Neigh | 0.023637 | 0.023637 | 0.023637 | 0.0 | 3.75 Comm | 0.017497 | 0.017497 | 0.017497 | 0.0 | 2.77 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.08 Other | | 0.04912 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 938168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938168 -524.27731 -524.27731 -133.10769 22.299475 -36.885825 -384.73673 -524.27731 0 938200 -524.27842 -524.27842 10.662516 33.556341 -51.458443 49.889651 -524.27842 0 938300 -524.27858 -524.27858 17.019338 -3.6446954 32.17736 22.525348 -524.27858 0 938400 -524.27859 -524.27859 -0.61202266 -1.2214151 -0.48655819 -0.12809463 -524.27859 0 938500 -524.27859 -524.27859 0.015405762 0.054270843 0.23130262 -0.23935618 -524.27859 0 938600 -524.27859 -524.27859 -0.001642759 -0.025523339 0.036934147 -0.016339085 -524.27859 0 938608 -524.27859 -524.27859 -0.00020923197 8.750084e-05 0.0010747623 -0.0017899591 -524.27859 0 Loop time of 0.421485 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 = -524.277314412 -524.278590128 -524.278590128 Force two-norm initial, final = 0.346497 5.38439e-06 Force max component initial, final = 0.306014 1.42372e-06 Final line search alpha, max atom move = 1 1.42372e-06 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32609 | 0.32609 | 0.32609 | 0.0 | 77.37 Neigh | 0.051642 | 0.051642 | 0.051642 | 0.0 | 12.25 Comm | 0.013385 | 0.013385 | 0.013385 | 0.0 | 3.18 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00032949 | 0.00032949 | 0.00032949 | 0.0 | 0.08 Other | | 0.02998 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 132 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 : 938608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938608 -524.3481 -524.3481 -85.894135 212.21068 -29.292384 -440.6007 -524.3481 0 938700 -524.34962 -524.34962 9.5929149 13.370087 5.7998265 9.6088313 -524.34962 0 938800 -524.34965 -524.34965 -0.38653742 -0.48591197 -0.35834217 -0.31535812 -524.34965 0 938900 -524.34965 -524.34965 0.019673036 0.037524034 0.024584527 -0.003089451 -524.34965 0 938989 -524.34965 -524.34965 0.0023601669 -0.0032272366 0.0072379654 0.0030697718 -524.34965 0 Loop time of 0.339405 on 1 procs for 381 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.348100045 -524.349647401 -524.349647401 Force two-norm initial, final = 0.426567 6.97048e-06 Force max component initial, final = 0.350378 5.75488e-06 Final line search alpha, max atom move = 1 5.75488e-06 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28063 | 0.28063 | 0.28063 | 0.0 | 82.68 Neigh | 0.02328 | 0.02328 | 0.02328 | 0.0 | 6.86 Comm | 0.0098815 | 0.0098815 | 0.0098815 | 0.0 | 2.91 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.01 Modify | 0.00026941 | 0.00026941 | 0.00026941 | 0.0 | 0.08 Other | | 0.02531 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 938989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938989 -524.42847 -524.42847 -154.66344 154.80582 -59.304649 -559.4915 -524.42847 0 939000 -524.43012 -524.43012 80.524367 119.84558 41.596484 80.131031 -524.43012 0 939100 -524.4306 -524.4306 -61.110968 -24.229291 -64.661115 -94.442497 -524.4306 0 939200 -524.43061 -524.43061 -0.35839579 -4.2262591 1.2936028 1.857469 -524.43061 0 939300 -524.43061 -524.43061 -1.2962214 0.089599328 -0.96579045 -3.0124731 -524.43061 0 939400 -524.43061 -524.43061 -0.045177575 0.042811368 0.042459368 -0.22080346 -524.43061 0 939500 -524.43061 -524.43061 0.038053282 0.06168845 0.044227422 0.0082439746 -524.43061 0 939600 -524.43061 -524.43061 0.032129663 0.021738188 0.031810533 0.042840267 -524.43061 0 939677 -524.43061 -524.43061 -0.0018271105 0.0046749418 -0.0025131893 -0.007643084 -524.43061 0 Loop time of 0.598068 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 = -524.428468842 -524.430611932 -524.430611932 Force two-norm initial, final = 0.504703 1.9562e-05 Force max component initial, final = 0.444843 6.07712e-06 Final line search alpha, max atom move = 1 6.07712e-06 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50554 | 0.50554 | 0.50554 | 0.0 | 84.53 Neigh | 0.029461 | 0.029461 | 0.029461 | 0.0 | 4.93 Comm | 0.016881 | 0.016881 | 0.016881 | 0.0 | 2.82 Output | 8.2493e-05 | 8.2493e-05 | 8.2493e-05 | 0.0 | 0.01 Modify | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.08 Other | | 0.04561 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 939677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939677 -524.51657 -524.51657 -165.22037 183.87471 -57.859105 -621.67672 -524.51657 0 939700 -524.51857 -524.51857 24.945268 -77.560974 125.87027 26.526506 -524.51857 0 939800 -524.51884 -524.51884 -0.74775425 9.0897288 11.368751 -22.701743 -524.51884 0 939900 -524.51885 -524.51885 0.1629119 0.35019954 -1.007959 1.1464952 -524.51885 0 939952 -524.51885 -524.51885 -0.018753082 0.04177243 -0.12577928 0.027747599 -524.51885 0 Loop time of 0.248531 on 1 procs for 275 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.516569599 -524.518847478 -524.518847478 Force two-norm initial, final = 0.556702 0.000123682 Force max component initial, final = 0.494157 9.996e-05 Final line search alpha, max atom move = 1 9.996e-05 Iterations, force evaluations = 275 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20319 | 0.20319 | 0.20319 | 0.0 | 81.76 Neigh | 0.0194 | 0.0194 | 0.0194 | 0.0 | 7.81 Comm | 0.0073068 | 0.0073068 | 0.0073068 | 0.0 | 2.94 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.02 Modify | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.07 Other | | 0.01842 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 939952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939952 -524.60441 -524.60441 -181.79579 243.38061 -70.000018 -718.76796 -524.60441 0 940000 -524.60648 -524.60648 14.083039 13.85506 14.399795 13.994261 -524.60648 0 940100 -524.60665 -524.60665 4.3525386 7.2264911 -0.97722684 6.8083516 -524.60665 0 940200 -524.60665 -524.60665 -1.8347899 -4.586543 -1.5236828 0.60585595 -524.60665 0 940300 -524.60665 -524.60665 -0.43957522 -0.035593718 -0.88618255 -0.39694941 -524.60665 0 940400 -524.60665 -524.60665 -0.086975737 -0.18715397 -0.091361696 0.017588452 -524.60665 0 940450 -524.60665 -524.60665 -0.082563876 -0.094263774 -0.038483788 -0.11494407 -524.60665 0 Loop time of 0.435911 on 1 procs for 498 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 = -524.604408312 -524.606651116 -524.606651116 Force two-norm initial, final = 0.63626 0.000124623 Force max component initial, final = 0.571207 9.13574e-05 Final line search alpha, max atom move = 1 9.13574e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36711 | 0.36711 | 0.36711 | 0.0 | 84.22 Neigh | 0.022892 | 0.022892 | 0.022892 | 0.0 | 5.25 Comm | 0.012355 | 0.012355 | 0.012355 | 0.0 | 2.83 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.0003624 | 0.0003624 | 0.0003624 | 0.0 | 0.08 Other | | 0.03313 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 940450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940450 -524.6834 -524.6834 -261.82148 211.02187 -91.093625 -905.39268 -524.6834 0 940500 -524.68592 -524.68592 -2.265228 57.604907 26.341581 -90.742173 -524.68592 0 940600 -524.68607 -524.68607 -2.5349914 -17.326966 9.5509692 0.17102248 -524.68607 0 940700 -524.6861 -524.6861 4.052128 4.5956044 6.9390211 0.62175863 -524.6861 0 940800 -524.6861 -524.6861 0.57500356 0.40351534 0.34123264 0.98026271 -524.6861 0 940900 -524.6861 -524.6861 -0.00052282057 0.0035514067 -0.0026873047 -0.0024325637 -524.6861 0 940915 -524.6861 -524.6861 -0.0015772315 -0.00075729622 -0.0012895552 -0.002684843 -524.6861 0 Loop time of 0.433191 on 1 procs for 465 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.683399992 -524.686099611 -524.686099611 Force two-norm initial, final = 0.764686 2.75568e-06 Force max component initial, final = 0.719366 2.1335e-06 Final line search alpha, max atom move = 1 2.1335e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34466 | 0.34466 | 0.34466 | 0.0 | 79.56 Neigh | 0.043867 | 0.043867 | 0.043867 | 0.0 | 10.13 Comm | 0.013224 | 0.013224 | 0.013224 | 0.0 | 3.05 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.01 Modify | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.07 Other | | 0.03106 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 115 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 : 940915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940915 -524.74603 -524.74603 -297.64325 125.56155 -135.19649 -883.29481 -524.74603 0 941000 -524.74806 -524.74806 4.6402064 -88.82689 65.050633 37.696876 -524.74806 0 941100 -524.74812 -524.74812 1.5839704 2.1557547 1.6110951 0.98506136 -524.74812 0 941200 -524.74812 -524.74812 -1.1065853 -0.21073866 -1.8948437 -1.2141736 -524.74812 0 941300 -524.74812 -524.74812 -0.36923727 0.24989584 -0.55216509 -0.80544258 -524.74812 0 941400 -524.74812 -524.74812 -0.0056271884 0.0012612457 -0.0080494335 -0.010093377 -524.74812 0 941407 -524.74812 -524.74812 0.00013708154 0.0024456662 0.00057408655 -0.0026085081 -524.74812 0 Loop time of 0.441556 on 1 procs for 492 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.746032623 -524.748123506 -524.748123506 Force two-norm initial, final = 0.732542 4.03076e-06 Force max component initial, final = 0.701603 2.07218e-06 Final line search alpha, max atom move = 1 2.07218e-06 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3641 | 0.3641 | 0.3641 | 0.0 | 82.46 Neigh | 0.031332 | 0.031332 | 0.031332 | 0.0 | 7.10 Comm | 0.012862 | 0.012862 | 0.012862 | 0.0 | 2.91 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.09 Other | | 0.03282 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 82 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 941407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941407 -524.78164 -524.78164 -207.96613 70.78192 -113.39415 -581.28617 -524.78164 0 941500 -524.78236 -524.78236 -8.5120808 -10.875193 -10.236834 -4.4242149 -524.78236 0 941600 -524.78237 -524.78237 -2.6659968 -2.5965007 -3.6465102 -1.7549795 -524.78237 0 941700 -524.78237 -524.78237 -4.3749838 -4.7295787 -5.9562748 -2.4390979 -524.78237 0 941800 -524.78237 -524.78237 0.30024521 -0.46434509 0.62005422 0.74502649 -524.78237 0 941900 -524.78237 -524.78237 0.24881705 0.095066959 0.6439393 0.0074448997 -524.78237 0 942000 -524.78237 -524.78237 0.093828356 0.097754444 -0.012140645 0.19587127 -524.78237 0 942057 -524.78237 -524.78237 -0.016647392 -0.019247417 -0.029766816 -0.00092794433 -524.78237 0 Loop time of 0.563052 on 1 procs for 650 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 = -524.781637762 -524.782372919 -524.782372919 Force two-norm initial, final = 0.480889 3.98246e-05 Force max component initial, final = 0.461588 2.36339e-05 Final line search alpha, max atom move = 1 2.36339e-05 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48123 | 0.48123 | 0.48123 | 0.0 | 85.47 Neigh | 0.021703 | 0.021703 | 0.021703 | 0.0 | 3.85 Comm | 0.015771 | 0.015771 | 0.015771 | 0.0 | 2.80 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 0.09 Other | | 0.04379 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 942057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942057 -524.78195 -524.78195 -79.293638 1.2081924 -59.117862 -179.97124 -524.78195 0 942100 -524.78199 -524.78199 -18.781818 -15.539185 -21.714623 -19.091647 -524.78199 0 942200 -524.78199 -524.78199 0.74591498 0.38047111 0.89067882 0.96659501 -524.78199 0 942300 -524.78199 -524.78199 -0.12458884 -0.19967 0.13943505 -0.31353157 -524.78199 0 942400 -524.78199 -524.78199 -0.078863041 -0.23340159 -0.085691607 0.082504073 -524.78199 0 942447 -524.78199 -524.78199 0.0073451039 -0.082454755 0.062900112 0.041589955 -524.78199 0 Loop time of 0.331507 on 1 procs for 390 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 = -524.781946287 -524.781989654 -524.781989654 Force two-norm initial, final = 0.151742 0.000107664 Force max component initial, final = 0.142887 6.54594e-05 Final line search alpha, max atom move = 1 6.54594e-05 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28818 | 0.28818 | 0.28818 | 0.0 | 86.93 Neigh | 0.0078015 | 0.0078015 | 0.0078015 | 0.0 | 2.35 Comm | 0.009011 | 0.009011 | 0.009011 | 0.0 | 2.72 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.08 Other | | 0.0262 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 942447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942447 -524.74511 -524.74511 44.66239 -87.364786 0.94353653 220.40842 -524.74511 0 942500 -524.74547 -524.74547 -0.41285742 -1.2837571 -1.2712695 1.3164543 -524.74547 0 942600 -524.74548 -524.74548 -0.22067816 -2.5570624 0.1743969 1.720631 -524.74548 0 942700 -524.74548 -524.74548 -0.00095463955 -0.010662231 0.011143138 -0.0033448255 -524.74548 0 942716 -524.74548 -524.74548 -0.0072233382 -0.025309443 0.0048186109 -0.001179182 -524.74548 0 Loop time of 0.235928 on 1 procs for 269 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.745114958 -524.745480734 -524.745480734 Force two-norm initial, final = 0.211346 2.39274e-05 Force max component initial, final = 0.174982 2.00955e-05 Final line search alpha, max atom move = 1 2.00955e-05 Iterations, force evaluations = 269 538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19899 | 0.19899 | 0.19899 | 0.0 | 84.34 Neigh | 0.012261 | 0.012261 | 0.012261 | 0.0 | 5.20 Comm | 0.0066838 | 0.0066838 | 0.0066838 | 0.0 | 2.83 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.02 Modify | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.08 Other | | 0.01778 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 942716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942716 -524.6752 -524.6752 157.98695 -161.17227 61.449132 573.68397 -524.6752 0 942800 -524.67667 -524.67667 8.285741 -2.3820499 3.4196416 23.819631 -524.67667 0 942900 -524.67668 -524.67668 0.46981001 -0.088394629 0.0057335605 1.4920911 -524.67668 0 943000 -524.67668 -524.67668 -0.36876811 0.71127972 -0.42250994 -1.3950741 -524.67668 0 943100 -524.67668 -524.67668 0.012762781 -0.049615718 -0.034874369 0.12277843 -524.67668 0 943158 -524.67668 -524.67668 -0.00091440055 0.0011879283 -0.0038861661 -4.4963825e-05 -524.67668 0 Loop time of 0.394843 on 1 procs for 442 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 = -524.675203426 -524.67667769 -524.67667769 Force two-norm initial, final = 0.506917 9.3768e-06 Force max component initial, final = 0.455473 3.08575e-06 Final line search alpha, max atom move = 1 3.08575e-06 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32879 | 0.32879 | 0.32879 | 0.0 | 83.27 Neigh | 0.024603 | 0.024603 | 0.024603 | 0.0 | 6.23 Comm | 0.011335 | 0.011335 | 0.011335 | 0.0 | 2.87 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Modify | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.08 Other | | 0.02975 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 943158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943158 -524.5808 -524.5808 260.6947 -186.77446 118.21145 850.64712 -524.5808 0 943200 -524.58352 -524.58352 -8.9539871 -15.735719 0.96862539 -12.094868 -524.58352 0 943300 -524.58376 -524.58376 -5.5745629 -11.133949 3.7145359 -9.3042753 -524.58376 0 943400 -524.58376 -524.58376 0.15122109 0.15670921 0.35764563 -0.060691559 -524.58376 0 943499 -524.58376 -524.58376 -0.011314884 -0.018624016 0.0061811175 -0.021501754 -524.58376 0 Loop time of 0.31207 on 1 procs for 341 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.580804136 -524.583761667 -524.583761667 Force two-norm initial, final = 0.737836 2.32187e-05 Force max component initial, final = 0.675471 1.70722e-05 Final line search alpha, max atom move = 1 1.70722e-05 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2529 | 0.2529 | 0.2529 | 0.0 | 81.04 Neigh | 0.026882 | 0.026882 | 0.026882 | 0.0 | 8.61 Comm | 0.0092661 | 0.0092661 | 0.0092661 | 0.0 | 2.97 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.01 Modify | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.08 Other | | 0.02274 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 943499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943499 -524.47336 -524.47336 353.17593 -148.77574 158.87036 1049.4332 -524.47336 0 943500 -524.47352 -524.47352 -280.27364 -382.13793 -282.58264 -176.10034 -524.47352 0 943600 -524.47771 -524.47771 -7.4528264 -6.2502044 -11.606002 -4.5022727 -524.47771 0 943700 -524.47773 -524.47773 1.0437271 2.0568435 2.3855152 -1.3111774 -524.47773 0 943800 -524.47773 -524.47773 0.0056236982 -0.00099799711 0.014696752 0.0031723394 -524.47773 0 943815 -524.47773 -524.47773 -0.011535833 -0.014932393 -0.0051121146 -0.014562992 -524.47773 0 Loop time of 0.294134 on 1 procs for 316 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 = -524.473360579 -524.477725764 -524.477725764 Force two-norm initial, final = 0.897093 2.57786e-05 Force max component initial, final = 0.833536 1.18664e-05 Final line search alpha, max atom move = 1 1.18664e-05 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23297 | 0.23297 | 0.23297 | 0.0 | 79.20 Neigh | 0.030746 | 0.030746 | 0.030746 | 0.0 | 10.45 Comm | 0.0090628 | 0.0090628 | 0.0090628 | 0.0 | 3.08 Output | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.02 Modify | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.08 Other | | 0.02107 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 80 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 943815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943815 -524.3654 -524.3654 385.05701 -106.76531 129.3258 1132.6105 -524.3654 0 943900 -524.37032 -524.37032 -1.4863331 -1.5566085 9.9505181 -12.852909 -524.37032 0 944000 -524.37037 -524.37037 -2.1964353 9.9231554 -9.1334881 -7.3789733 -524.37037 0 944100 -524.37037 -524.37037 3.9433996 1.7977711 2.244175 7.7882528 -524.37037 0 944200 -524.37037 -524.37037 0.05687938 -0.14352184 0.3428985 -0.028738525 -524.37037 0 944300 -524.37037 -524.37037 -0.016625623 -0.10789512 0.034587412 0.023430843 -524.37037 0 944361 -524.37037 -524.37037 -0.014836686 -0.016115302 -0.01418481 -0.014209946 -524.37037 0 Loop time of 0.485455 on 1 procs for 546 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.365403023 -524.370372788 -524.370372788 Force two-norm initial, final = 0.956966 2.16347e-05 Force max component initial, final = 0.899927 1.2811e-05 Final line search alpha, max atom move = 1 1.2811e-05 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4033 | 0.4033 | 0.4033 | 0.0 | 83.08 Neigh | 0.031134 | 0.031134 | 0.031134 | 0.0 | 6.41 Comm | 0.014104 | 0.014104 | 0.014104 | 0.0 | 2.91 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.01 Modify | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.09 Other | | 0.03644 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 81 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 944361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944361 -524.26578 -524.26578 313.3814 -170.6277 42.7933 1067.9786 -524.26578 0 944400 -524.26987 -524.26987 -7.7126794 -0.68759165 12.693914 -35.144361 -524.26987 0 944500 -524.2701 -524.2701 -0.13562245 -0.55409494 2.0056104 -1.8583829 -524.2701 0 944600 -524.27011 -524.27011 1.5930079 2.5587283 2.4899205 -0.26962515 -524.27011 0 944700 -524.27011 -524.27011 -0.029092682 0.32688591 0.40027371 -0.81443767 -524.27011 0 944800 -524.27011 -524.27011 -0.21490802 -0.26283233 -0.11046911 -0.27142262 -524.27011 0 944900 -524.27011 -524.27011 -0.00081274422 -0.00064727816 -0.0012654505 -0.00052550402 -524.27011 0 945000 -524.27011 -524.27011 -4.2511169e-06 1.9482352e-06 -8.2682135e-05 6.7980549e-05 -524.27011 0 945098 -524.27011 -524.27011 7.829942e-07 8.7261717e-07 9.0440779e-07 5.7195764e-07 -524.27011 0 Loop time of 0.628098 on 1 procs for 737 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.265782268 -524.270106396 -524.270106396 Force two-norm initial, final = 0.903224 1.16186e-09 Force max component initial, final = 0.848902 7.19137e-10 Final line search alpha, max atom move = 1 7.19137e-10 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54139 | 0.54139 | 0.54139 | 0.0 | 86.19 Neigh | 0.020048 | 0.020048 | 0.020048 | 0.0 | 3.19 Comm | 0.01733 | 0.01733 | 0.01733 | 0.0 | 2.76 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.01 Modify | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 0.09 Other | | 0.04868 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 945098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945098 -524.17593 -524.17593 169.27071 -294.54597 -70.126642 872.48475 -524.17593 0 945100 -524.1761 -524.1761 131.67807 233.39691 198.11296 -36.475671 -524.1761 0 945200 -524.17885 -524.17885 -14.740456 -3.9755708 -5.4325564 -34.813242 -524.17885 0 945300 -524.17886 -524.17886 -0.592958 -0.28224736 -0.44147846 -1.0551482 -524.17886 0 945400 -524.17886 -524.17886 0.31437486 0.12758382 1.5098841 -0.6943433 -524.17886 0 945500 -524.17886 -524.17886 0.0086194012 -0.02871005 0.02103122 0.033537034 -524.17886 0 945532 -524.17886 -524.17886 0.012836551 0.012594558 0.0072169108 0.018698186 -524.17886 0 Loop time of 0.379845 on 1 procs for 434 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 = -524.175930979 -524.178857322 -524.178857322 Force two-norm initial, final = 0.770377 3.19146e-05 Force max component initial, final = 0.693766 1.48662e-05 Final line search alpha, max atom move = 1 1.48662e-05 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32402 | 0.32402 | 0.32402 | 0.0 | 85.30 Neigh | 0.015571 | 0.015571 | 0.015571 | 0.0 | 4.10 Comm | 0.010589 | 0.010589 | 0.010589 | 0.0 | 2.79 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.09 Other | | 0.02926 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 945532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945532 -524.09745 -524.09745 179.56592 -133.32721 -83.723317 755.74828 -524.09745 0 945600 -524.0997 -524.0997 -0.19524401 -39.474024 16.7955 22.092791 -524.0997 0 945700 -524.09972 -524.09972 1.3266179 2.8854893 -0.67296125 1.7673257 -524.09972 0 945800 -524.09972 -524.09972 0.040014742 0.87648221 -1.9509487 1.1945107 -524.09972 0 945900 -524.09972 -524.09972 0.58939489 2.270278 -0.6149262 0.11283288 -524.09972 0 946000 -524.09972 -524.09972 -0.0044047754 0.0058471575 0.011936547 -0.03099803 -524.09972 0 946100 -524.09972 -524.09972 -0.0047238113 -0.0047539721 0.0036930306 -0.013110492 -524.09972 0 946200 -524.09972 -524.09972 -0.00010725496 -0.00023069444 -0.00026736286 0.00017629242 -524.09972 0 946289 -524.09972 -524.09972 -5.7528079e-08 -1.1887314e-07 -1.18915e-07 6.5203902e-08 -524.09972 0 Loop time of 0.656536 on 1 procs for 757 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.097451644 -524.099721957 -524.099721957 Force two-norm initial, final = 0.648011 1.90463e-09 Force max component initial, final = 0.601078 4.27954e-10 Final line search alpha, max atom move = 1 4.27954e-10 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56177 | 0.56177 | 0.56177 | 0.0 | 85.57 Neigh | 0.025091 | 0.025091 | 0.025091 | 0.0 | 3.82 Comm | 0.018202 | 0.018202 | 0.018202 | 0.0 | 2.77 Output | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.01 Modify | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.09 Other | | 0.05082 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 946289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946289 -524.03593 -524.03593 232.68754 93.96595 -71.589748 675.68642 -524.03593 0 946300 -524.03729 -524.03729 36.591221 33.743338 38.66819 37.362136 -524.03729 0 946400 -524.03775 -524.03775 1.6316358 3.6830284 1.4370242 -0.22514512 -524.03775 0 946500 -524.03776 -524.03776 1.2157908 -2.3103555 4.3275268 1.6302012 -524.03776 0 946600 -524.03776 -524.03776 -0.65989926 -0.54202018 -0.62146542 -0.81621219 -524.03776 0 946700 -524.03776 -524.03776 -0.013142785 -0.011088975 -0.019177769 -0.0091616109 -524.03776 0 946737 -524.03776 -524.03776 0.0019240552 0.0024619388 0.0015631036 0.0017471231 -524.03776 0 Loop time of 0.410172 on 1 procs for 448 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 = -524.035925366 -524.037757453 -524.037757453 Force two-norm initial, final = 0.575197 3.37884e-06 Force max component initial, final = 0.537521 1.9589e-06 Final line search alpha, max atom move = 1 1.9589e-06 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33573 | 0.33573 | 0.33573 | 0.0 | 81.85 Neigh | 0.031958 | 0.031958 | 0.031958 | 0.0 | 7.79 Comm | 0.012042 | 0.012042 | 0.012042 | 0.0 | 2.94 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.09 Other | | 0.02999 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 946737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946737 -523.99509 -523.99509 240.67065 212.44323 -52.948578 562.51729 -523.99509 0 946800 -523.99629 -523.99629 17.676085 17.014619 25.56153 10.452107 -523.99629 0 946900 -523.99633 -523.99633 0.015272033 0.058313355 -0.29131428 0.27881702 -523.99633 0 947000 -523.99633 -523.99633 0.55402265 0.50409071 0.88793286 0.27004438 -523.99633 0 947100 -523.99633 -523.99633 0.0035076058 -0.010511276 0.041332247 -0.020298154 -523.99633 0 947189 -523.99633 -523.99633 -1.4444157e-05 0.00011833583 -8.7011088e-05 -7.4657216e-05 -523.99633 0 Loop time of 0.394307 on 1 procs for 452 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 = -523.995094416 -523.996326317 -523.996326317 Force two-norm initial, final = 0.501241 4.22733e-07 Force max component initial, final = 0.447606 9.49472e-08 Final line search alpha, max atom move = 1 9.49472e-08 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33562 | 0.33562 | 0.33562 | 0.0 | 85.12 Neigh | 0.017096 | 0.017096 | 0.017096 | 0.0 | 4.34 Comm | 0.010877 | 0.010877 | 0.010877 | 0.0 | 2.76 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.01 Modify | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.08 Other | | 0.03033 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 947189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947189 -523.97266 -523.97266 107.52759 10.213079 -40.186185 352.55588 -523.97266 0 947200 -523.97296 -523.97296 15.719456 13.225995 17.905216 16.027156 -523.97296 0 947300 -523.97309 -523.97309 -0.54731104 2.8003266 -6.3572706 1.9150108 -523.97309 0 947400 -523.97309 -523.97309 -0.32602061 -1.3889572 -1.7187694 2.1296647 -523.97309 0 947500 -523.97309 -523.97309 -0.18066543 -0.02722677 -0.74047464 0.22570513 -523.97309 0 947600 -523.97309 -523.97309 0.051766844 0.031264749 0.069660222 0.05437556 -523.97309 0 947672 -523.97309 -523.97309 0.033914086 0.034649019 0.03718304 0.029910198 -523.97309 0 Loop time of 0.423539 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 = -523.972662757 -523.973094872 -523.973094872 Force two-norm initial, final = 0.293578 6.18699e-05 Force max component initial, final = 0.280603 2.95991e-05 Final line search alpha, max atom move = 1 2.95991e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35912 | 0.35912 | 0.35912 | 0.0 | 84.79 Neigh | 0.020142 | 0.020142 | 0.020142 | 0.0 | 4.76 Comm | 0.011833 | 0.011833 | 0.011833 | 0.0 | 2.79 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.08 Other | | 0.03204 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 947672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947672 -523.96394 -523.96394 51.269414 -19.560388 -25.193051 198.56168 -523.96394 0 947700 -523.96402 -523.96402 10.211168 -1.0233135 21.159935 10.496882 -523.96402 0 947800 -523.96404 -523.96404 0.059915372 0.68424576 0.20843297 -0.71293261 -523.96404 0 947900 -523.96404 -523.96404 -0.0626822 -0.042666791 -0.025445617 -0.11993419 -523.96404 0 948000 -523.96404 -523.96404 -0.0075140405 -0.053967949 -0.0071279766 0.038553804 -523.96404 0 948100 -523.96404 -523.96404 0.00016286825 -0.00061246627 0.0016877894 -0.00058671835 -523.96404 0 948116 -523.96404 -523.96404 -1.6464708e-05 0.0027973261 -0.0020197343 -0.0008269859 -523.96404 0 Loop time of 0.375171 on 1 procs for 444 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 = -523.963939245 -523.964039806 -523.964039806 Force two-norm initial, final = 0.163095 2.86115e-06 Force max component initial, final = 0.158058 2.22687e-06 Final line search alpha, max atom move = 1 2.22687e-06 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32589 | 0.32589 | 0.32589 | 0.0 | 86.87 Neigh | 0.0092568 | 0.0092568 | 0.0092568 | 0.0 | 2.47 Comm | 0.010177 | 0.010177 | 0.010177 | 0.0 | 2.71 Output | 6.0558e-05 | 6.0558e-05 | 6.0558e-05 | 0.0 | 0.02 Modify | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.09 Other | | 0.02945 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 948116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948116 -523.96887 -523.96887 46.50408 65.891239 -7.6532738 81.274274 -523.96887 0 948200 -523.96888 -523.96888 0.74162623 1.2228552 0.13611378 0.86590967 -523.96888 0 948300 -523.96888 -523.96888 1.529591 0.58408158 2.3143073 1.6903841 -523.96888 0 948400 -523.96888 -523.96888 -0.10205479 -0.089240645 -0.27628933 0.059365598 -523.96888 0 948500 -523.96888 -523.96888 0.017065872 -0.024287325 0.056034169 0.019450773 -523.96888 0 948566 -523.96888 -523.96888 -0.00087855043 -0.00088812979 -0.00082657536 -0.00092094613 -523.96888 0 Loop time of 0.370913 on 1 procs for 450 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.96886722 -523.968879096 -523.968879096 Force two-norm initial, final = 0.08472 1.2163e-06 Force max component initial, final = 0.0646996 7.33135e-07 Final line search alpha, max atom move = 1 7.33135e-07 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32966 | 0.32966 | 0.32966 | 0.0 | 88.88 Neigh | 0.0015111 | 0.0015111 | 0.0015111 | 0.0 | 0.41 Comm | 0.0096891 | 0.0096891 | 0.0096891 | 0.0 | 2.61 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.01 Modify | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.09 Other | | 0.02967 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 948566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948566 -523.9878 -523.9878 9.7299698 74.821218 10.757536 -56.388844 -523.9878 0 948600 -523.98792 -523.98792 -3.1030883 -1.6724752 -6.3023552 -1.3344346 -523.98792 0 948700 -523.98792 -523.98792 -1.1540788 -1.2550655 -0.8069866 -1.4001843 -523.98792 0 948800 -523.98792 -523.98792 0.44899441 1.1184032 0.10590574 0.12267433 -523.98792 0 948900 -523.98792 -523.98792 -0.28776677 -0.29807551 -0.22413062 -0.34109419 -523.98792 0 949000 -523.98792 -523.98792 0.00054408086 0.0039832097 0.0067561371 -0.0091071042 -523.98792 0 949100 -523.98792 -523.98792 8.9227677e-05 0.00014631518 4.7467655e-05 7.3900198e-05 -523.98792 0 949133 -523.98792 -523.98792 -3.6478791e-07 4.8287722e-06 -2.280593e-06 -3.6425429e-06 -523.98792 0 Loop time of 0.47319 on 1 procs for 567 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.987800071 -523.987919761 -523.987919761 Force two-norm initial, final = 0.0934259 6.56987e-09 Force max component initial, final = 0.0595644 3.84394e-09 Final line search alpha, max atom move = 1 3.84394e-09 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4155 | 0.4155 | 0.4155 | 0.0 | 87.81 Neigh | 0.0069778 | 0.0069778 | 0.0069778 | 0.0 | 1.47 Comm | 0.0126 | 0.0126 | 0.0126 | 0.0 | 2.66 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.09 Other | | 0.03762 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 949133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949133 -524.0241 -524.0241 -123.73083 -132.04748 27.979602 -267.12461 -524.0241 0 949200 -524.02477 -524.02477 4.1367631 -12.958258 23.185203 2.1833439 -524.02477 0 949300 -524.02479 -524.02479 -1.036679 -1.4088877 -5.1807035 3.4795542 -524.02479 0 949400 -524.02479 -524.02479 -1.0865117 -3.9466389 1.4038014 -0.71669755 -524.02479 0 949500 -524.02479 -524.02479 -0.6544716 -1.2194353 -0.90780936 0.16382982 -524.02479 0 949600 -524.02479 -524.02479 0.0014086268 5.1334388e-05 0.0012861471 0.002888399 -524.02479 0 949634 -524.02479 -524.02479 -0.00026686199 -0.0018835786 -0.0022300148 0.0033130074 -524.02479 0 Loop time of 0.441928 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 = -524.024098588 -524.02479281 -524.02479281 Force two-norm initial, final = 0.264489 3.63788e-06 Force max component initial, final = 0.212648 2.63729e-06 Final line search alpha, max atom move = 1 2.63729e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36759 | 0.36759 | 0.36759 | 0.0 | 83.18 Neigh | 0.027318 | 0.027318 | 0.027318 | 0.0 | 6.18 Comm | 0.012955 | 0.012955 | 0.012955 | 0.0 | 2.93 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.02 Modify | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.08 Other | | 0.03364 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 949634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949634 -524.0814 -524.0814 -145.91555 -77.352601 49.79243 -410.18648 -524.0814 0 949700 -524.08269 -524.08269 23.803289 33.064906 -12.171478 50.516438 -524.08269 0 949800 -524.08274 -524.08274 1.0510033 3.386303 1.8419836 -2.0752768 -524.08274 0 949900 -524.08274 -524.08274 -0.37780409 -0.33684955 -0.49014999 -0.30641273 -524.08274 0 950000 -524.08274 -524.08274 0.0051477732 0.1271275 -0.32179687 0.21011269 -524.08274 0 950100 -524.08274 -524.08274 -0.039650993 -0.039841684 -0.014567245 -0.064544051 -524.08274 0 950141 -524.08274 -524.08274 -0.010116933 -0.0069579065 -0.012577873 -0.010815019 -524.08274 0 Loop time of 0.444279 on 1 procs for 507 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.081399417 -524.082737986 -524.082737986 Force two-norm initial, final = 0.368668 1.52155e-05 Force max component initial, final = 0.326475 1.00082e-05 Final line search alpha, max atom move = 1 1.00082e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37251 | 0.37251 | 0.37251 | 0.0 | 83.85 Neigh | 0.024164 | 0.024164 | 0.024164 | 0.0 | 5.44 Comm | 0.012809 | 0.012809 | 0.012809 | 0.0 | 2.88 Output | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.01 Modify | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 0.09 Other | | 0.03434 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 950141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950141 -524.15743 -524.15743 -98.391662 137.00173 68.441358 -500.61807 -524.15743 0 950200 -524.15913 -524.15913 58.905205 30.290361 111.38423 35.041021 -524.15913 0 950300 -524.1592 -524.1592 -1.7239827 -1.4028765 -10.295967 6.5268956 -524.1592 0 950400 -524.15921 -524.15921 -1.244015 0.14611963 -2.3232706 -1.554894 -524.15921 0 950500 -524.15921 -524.15921 0.10838045 0.084342483 0.090182162 0.15061671 -524.15921 0 950575 -524.15921 -524.15921 -0.0035970474 0.054100577 -0.037955402 -0.026936318 -524.15921 0 Loop time of 0.400518 on 1 procs for 434 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.15742615 -524.159213673 -524.159213673 Force two-norm initial, final = 0.453251 6.42533e-05 Force max component initial, final = 0.398358 4.30382e-05 Final line search alpha, max atom move = 1 4.30382e-05 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3191 | 0.3191 | 0.3191 | 0.0 | 79.67 Neigh | 0.039784 | 0.039784 | 0.039784 | 0.0 | 9.93 Comm | 0.012273 | 0.012273 | 0.012273 | 0.0 | 3.06 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.01 Modify | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.07 Other | | 0.02903 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 102 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 950575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950575 -524.24683 -524.24683 -76.827047 302.73131 65.921047 -599.1335 -524.24683 0 950600 -524.2486 -524.2486 121.28866 86.289951 221.94537 55.630652 -524.2486 0 950700 -524.24906 -524.24906 0.95843673 -9.5007994 1.9835561 10.392553 -524.24906 0 950800 -524.24907 -524.24907 -4.9860651 -3.2164898 -3.8648673 -7.8768383 -524.24907 0 950900 -524.24907 -524.24907 -4.4058633 -2.8201325 -4.1417009 -6.2557564 -524.24907 0 951000 -524.24908 -524.24908 0.44812357 0.41175364 0.52863108 0.403986 -524.24908 0 951100 -524.24908 -524.24908 0.036613549 0.068729302 0.0014513472 0.039659998 -524.24908 0 951200 -524.24908 -524.24908 0.022999204 0.030532898 0.023613399 0.014851316 -524.24908 0 951300 -524.24908 -524.24908 -9.4872074e-05 0.00045817441 -0.0042557265 0.0035129358 -524.24908 0 951400 -524.24908 -524.24908 -4.97229e-08 -5.8347471e-06 5.4565957e-06 2.2898272e-07 -524.24908 0 951427 -524.24908 -524.24908 -6.8273209e-08 2.7048099e-07 -3.9098778e-09 -4.7139074e-07 -524.24908 0 Loop time of 0.73626 on 1 procs for 852 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.246830587 -524.249075172 -524.249075172 Force two-norm initial, final = 0.572471 4.40626e-10 Force max component initial, final = 0.476645 3.75062e-10 Final line search alpha, max atom move = 1 3.75062e-10 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62462 | 0.62462 | 0.62462 | 0.0 | 84.84 Neigh | 0.033348 | 0.033348 | 0.033348 | 0.0 | 4.53 Comm | 0.020763 | 0.020763 | 0.020763 | 0.0 | 2.82 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.09 Other | | 0.05678 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 951427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951427 -524.34458 -524.34458 -189.07862 218.54343 -14.886145 -770.89314 -524.34458 0 951500 -524.34766 -524.34766 -4.2952259 19.786143 -7.3346052 -25.337216 -524.34766 0 951600 -524.34769 -524.34769 -4.643574 -4.8000935 -15.898395 6.7677664 -524.34769 0 951700 -524.3477 -524.3477 7.4004766 2.8119825 7.8414352 11.548012 -524.3477 0 951800 -524.3477 -524.3477 6.3813524 9.9966233 5.5789529 3.568481 -524.3477 0 951900 -524.3477 -524.3477 0.013493453 0.020530587 0.017077613 0.0028721588 -524.3477 0 952000 -524.3477 -524.3477 8.5653059e-05 0.00028448947 -0.00050427243 0.00047674213 -524.3477 0 952100 -524.3477 -524.3477 -7.6657942e-06 -2.1140452e-05 -8.8353217e-06 6.9783915e-06 -524.3477 0 952197 -524.3477 -524.3477 -5.9575452e-08 -5.1444732e-08 -8.2019523e-08 -4.5262101e-08 -524.3477 0 Loop time of 0.668875 on 1 procs for 770 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.344582583 -524.347699151 -524.347699151 Force two-norm initial, final = 0.67882 1.50937e-10 Force max component initial, final = 0.613163 6.52212e-11 Final line search alpha, max atom move = 1 6.52212e-11 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55928 | 0.55928 | 0.55928 | 0.0 | 83.62 Neigh | 0.038418 | 0.038418 | 0.038418 | 0.0 | 5.74 Comm | 0.019338 | 0.019338 | 0.019338 | 0.0 | 2.89 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.08 Other | | 0.0512 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 100 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 : 952197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952197 -524.44842 -524.44842 -343.2749 43.897502 -129.66995 -944.05226 -524.44842 0 952200 -524.44938 -524.44938 395.49225 -816.52739 328.85876 1674.1454 -524.44938 0 952300 -524.45248 -524.45248 -37.792056 -93.823488 -39.335704 19.783025 -524.45248 0 952400 -524.45251 -524.45251 -0.71332256 1.1513901 0.01233516 -3.303693 -524.45251 0 952500 -524.45252 -524.45252 1.8441297 0.74770827 1.089934 3.6947469 -524.45252 0 952567 -524.45252 -524.45252 -0.044564173 -0.047174632 -0.060235039 -0.026282849 -524.45252 0 Loop time of 0.342991 on 1 procs for 370 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 = -524.448424264 -524.452516109 -524.452516109 Force two-norm initial, final = 0.803405 7.16072e-05 Force max component initial, final = 0.750689 4.78816e-05 Final line search alpha, max atom move = 1 4.78816e-05 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2687 | 0.2687 | 0.2687 | 0.0 | 78.34 Neigh | 0.038339 | 0.038339 | 0.038339 | 0.0 | 11.18 Comm | 0.010801 | 0.010801 | 0.010801 | 0.0 | 3.15 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.01 Modify | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.08 Other | | 0.02481 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 102 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 952567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952567 -524.55307 -524.55307 -425.0334 15.768284 -149.16635 -1141.7021 -524.55307 0 952600 -524.55721 -524.55721 46.176233 10.944955 81.971621 45.612123 -524.55721 0 952700 -524.55792 -524.55792 9.6745862 10.414902 9.2712541 9.3376023 -524.55792 0 952800 -524.55792 -524.55792 -0.99546442 -0.26156959 -2.1665462 -0.55827742 -524.55792 0 952900 -524.55792 -524.55792 -0.80138703 -0.26692061 -1.3940167 -0.74322375 -524.55792 0 953000 -524.55792 -524.55792 -0.019158266 -0.018427435 -0.016366087 -0.022681274 -524.55792 0 953100 -524.55792 -524.55792 -0.012575865 -0.0055503798 -0.036364235 0.0041870187 -524.55792 0 953200 -524.55792 -524.55792 -0.0072086058 -0.0029942315 -0.0078040862 -0.0108275 -524.55792 0 953210 -524.55792 -524.55792 -0.0022292527 -0.0011339272 -0.0012935842 -0.0042602468 -524.55792 0 Loop time of 0.54431 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 = -524.553070415 -524.557920189 -524.557920189 Force two-norm initial, final = 0.954913 6.57043e-06 Force max component initial, final = 0.907512 3.38669e-06 Final line search alpha, max atom move = 1 3.38669e-06 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46389 | 0.46389 | 0.46389 | 0.0 | 85.22 Neigh | 0.021775 | 0.021775 | 0.021775 | 0.0 | 4.00 Comm | 0.015425 | 0.015425 | 0.015425 | 0.0 | 2.83 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.09 Other | | 0.04266 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 58 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 : 953210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953210 -524.65234 -524.65234 -456.43129 22.649987 -108.35289 -1283.591 -524.65234 0 953300 -524.65725 -524.65725 -22.354401 38.259219 -12.731689 -92.590733 -524.65725 0 953400 -524.65749 -524.65749 -9.6830783 23.2269 -55.117665 2.8415304 -524.65749 0 953500 -524.6575 -524.6575 4.073076 6.1494616 3.0772371 2.9925293 -524.6575 0 953600 -524.6575 -524.6575 -1.0858667 -2.4123001 -0.61391192 -0.23138818 -524.6575 0 953700 -524.6575 -524.6575 -0.066933082 0.10681348 -0.077228643 -0.23038408 -524.6575 0 953800 -524.6575 -524.6575 -0.00078746159 0.00061622548 -0.0052401148 0.0022615046 -524.6575 0 953802 -524.6575 -524.6575 -0.00093345244 -0.0041208593 0.00016422027 0.0011562817 -524.6575 0 Loop time of 0.536827 on 1 procs for 592 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.652343728 -524.657498536 -524.657498536 Force two-norm initial, final = 1.05575 3.63183e-06 Force max component initial, final = 1.01989 3.27239e-06 Final line search alpha, max atom move = 1 3.27239e-06 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42748 | 0.42748 | 0.42748 | 0.0 | 79.63 Neigh | 0.052658 | 0.052658 | 0.052658 | 0.0 | 9.81 Comm | 0.016742 | 0.016742 | 0.016742 | 0.0 | 3.12 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00043321 | 0.00043321 | 0.00043321 | 0.0 | 0.08 Other | | 0.03943 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 140 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 : 953802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953802 -524.73747 -524.73747 -372.77732 37.848179 -53.09187 -1103.0883 -524.73747 0 953900 -524.7408 -524.7408 0.74712903 -23.336558 39.348662 -13.770716 -524.7408 0 954000 -524.74082 -524.74082 -1.3358969 -1.7293333 -1.3134058 -0.96495151 -524.74082 0 954100 -524.74082 -524.74082 0.5885865 1.1926784 0.75411726 -0.18103619 -524.74082 0 954198 -524.74082 -524.74082 0.0073754957 0.0081053216 0.0068850787 0.0071360867 -524.74082 0 Loop time of 0.358249 on 1 procs for 396 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.737470841 -524.740820971 -524.740820971 Force two-norm initial, final = 0.902317 1.10355e-05 Force max component initial, final = 0.876084 6.43442e-06 Final line search alpha, max atom move = 1 6.43442e-06 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28566 | 0.28566 | 0.28566 | 0.0 | 79.74 Neigh | 0.034267 | 0.034267 | 0.034267 | 0.0 | 9.57 Comm | 0.011233 | 0.011233 | 0.011233 | 0.0 | 3.14 Output | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.01 Modify | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.08 Other | | 0.02676 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 90 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 : 954198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954198 -524.79489 -524.79489 -242.54635 7.7371299 7.6097794 -742.98595 -524.79489 0 954200 -524.79498 -524.79498 -63.650937 -96.412442 -99.421091 4.8807241 -524.79498 0 954300 -524.79617 -524.79617 18.764159 32.169503 33.54443 -9.4214563 -524.79617 0 954400 -524.79621 -524.79621 10.167875 20.463961 11.444998 -1.4053345 -524.79621 0 954500 -524.79623 -524.79623 6.780204 9.3005499 12.236542 -1.1964802 -524.79623 0 954600 -524.79625 -524.79625 -3.0644892 -4.5591005 0.59460162 -5.2289686 -524.79625 0 954700 -524.79625 -524.79625 -2.5661121 -0.9157482 -4.0595167 -2.7230715 -524.79625 0 954800 -524.79625 -524.79625 -2.177065 -1.3815201 -3.8164856 -1.3331893 -524.79625 0 954900 -524.79626 -524.79626 -2.4518751 -2.4739729 -2.6028583 -2.2787941 -524.79626 0 955000 -524.79626 -524.79626 -0.15462658 -0.29898506 -0.18718786 0.022293181 -524.79626 0 955100 -524.79626 -524.79626 0.06953948 0.031015144 0.07454574 0.10305756 -524.79626 0 955200 -524.79626 -524.79626 0.015711074 -0.0049210633 0.030555545 0.02149874 -524.79626 0 955300 -524.79626 -524.79626 -0.0038954823 -0.0034558977 -0.0045876072 -0.0036429421 -524.79626 0 955400 -524.79626 -524.79626 5.7574253e-09 -5.6044762e-07 3.2270303e-07 2.5501687e-07 -524.79626 0 955415 -524.79626 -524.79626 -1.1012911e-08 3.6016e-08 -1.5526403e-07 8.6209297e-08 -524.79626 0 Loop time of 1.07417 on 1 procs for 1217 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.794891336 -524.796256446 -524.796256446 Force two-norm initial, final = 0.605334 1.45396e-10 Force max component initial, final = 0.589896 1.23246e-10 Final line search alpha, max atom move = 1 1.23246e-10 Iterations, force evaluations = 1217 2434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87729 | 0.87729 | 0.87729 | 0.0 | 81.67 Neigh | 0.081142 | 0.081142 | 0.081142 | 0.0 | 7.55 Comm | 0.032552 | 0.032552 | 0.032552 | 0.0 | 3.03 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00092101 | 0.00092101 | 0.00092101 | 0.0 | 0.09 Other | | 0.0821 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 211 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 : 955415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955415 -524.81579 -524.81579 -114.15654 -71.492591 68.566777 -339.54381 -524.81579 0 955500 -524.81602 -524.81602 -1.0450987 -1.1102491 -0.91587943 -1.1091675 -524.81602 0 955600 -524.81602 -524.81602 -0.16491828 0.33635965 -0.27933003 -0.55178446 -524.81602 0 955700 -524.81602 -524.81602 -0.27858449 -0.057375391 -0.13065275 -0.64772533 -524.81602 0 955800 -524.81602 -524.81602 0.058625686 0.060122736 0.062273512 0.053480811 -524.81602 0 955834 -524.81602 -524.81602 0.0016511752 0.0047922415 0.0059350985 -0.0057738143 -524.81602 0 Loop time of 0.353174 on 1 procs for 419 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.815794101 -524.816018777 -524.816018777 Force two-norm initial, final = 0.285162 9.0918e-06 Force max component initial, final = 0.26953 4.7107e-06 Final line search alpha, max atom move = 1 4.7107e-06 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30238 | 0.30238 | 0.30238 | 0.0 | 85.62 Neigh | 0.012226 | 0.012226 | 0.012226 | 0.0 | 3.46 Comm | 0.010017 | 0.010017 | 0.010017 | 0.0 | 2.84 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.00032234 | 0.00032234 | 0.00032234 | 0.0 | 0.09 Other | | 0.02817 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955834 -524.79769 -524.79769 3.5418105 -169.97632 126.63368 53.96807 -524.79769 0 955900 -524.79775 -524.79775 0.1295973 2.3261679 -2.7477342 0.81035826 -524.79775 0 956000 -524.79775 -524.79775 -0.042092213 0.0001238019 -0.070409169 -0.055991272 -524.79775 0 956100 -524.79775 -524.79775 -0.00049210423 -0.00020420941 -0.0004346664 -0.00083743688 -524.79775 0 956115 -524.79775 -524.79775 0.00051333679 -0.00054490348 0.0020369705 4.7943371e-05 -524.79775 0 Loop time of 0.232787 on 1 procs for 281 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.797686329 -524.797750754 -524.797750754 Force two-norm initial, final = 0.178536 1.68135e-06 Force max component initial, final = 0.134916 1.61672e-06 Final line search alpha, max atom move = 1 1.61672e-06 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2023 | 0.2023 | 0.2023 | 0.0 | 86.90 Neigh | 0.0053213 | 0.0053213 | 0.0053213 | 0.0 | 2.29 Comm | 0.006413 | 0.006413 | 0.006413 | 0.0 | 2.75 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.01 Modify | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.09 Other | | 0.01852 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 956115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956115 -524.74398 -524.74398 84.047886 -285.45869 142.97803 394.62431 -524.74398 0 956200 -524.74464 -524.74464 1.5746575 0.88188119 5.6569931 -1.8149019 -524.74464 0 956300 -524.74464 -524.74464 1.2538845 1.0133135 1.5608967 1.1874433 -524.74464 0 956400 -524.74464 -524.74464 -1.0001263 -0.74338416 -1.2888383 -0.96815642 -524.74464 0 956500 -524.74464 -524.74464 -0.044573224 0.032470525 -0.049352814 -0.11683738 -524.74464 0 956538 -524.74464 -524.74464 0.0039291301 0.058888321 -0.00048220015 -0.046618731 -524.74464 0 Loop time of 0.361319 on 1 procs for 423 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 = -524.743980581 -524.744640785 -524.744640785 Force two-norm initial, final = 0.419888 7.18088e-05 Force max component initial, final = 0.31323 4.67532e-05 Final line search alpha, max atom move = 1 4.67532e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30518 | 0.30518 | 0.30518 | 0.0 | 84.46 Neigh | 0.017414 | 0.017414 | 0.017414 | 0.0 | 4.82 Comm | 0.010381 | 0.010381 | 0.010381 | 0.0 | 2.87 Output | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.01 Modify | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.08 Other | | 0.02801 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 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 : 956538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956538 -524.6637 -524.6637 118.46837 -392.11139 97.930813 649.58569 -524.6637 0 956600 -524.66519 -524.66519 -4.1332491 -7.2836698 29.614854 -34.730932 -524.66519 0 956700 -524.66526 -524.66526 -0.12001806 0.78608296 -0.78296969 -0.36316743 -524.66526 0 956800 -524.66526 -524.66526 -2.0724777 -2.0920745 -1.4858122 -2.6395464 -524.66526 0 956900 -524.66526 -524.66526 0.2391977 -0.40356593 0.5379983 0.58316073 -524.66526 0 956977 -524.66526 -524.66526 -0.01153948 -0.01218122 -0.010538671 -0.01189855 -524.66526 0 Loop time of 0.381894 on 1 procs for 439 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 = -524.663697326 -524.66525643 -524.66525643 Force two-norm initial, final = 0.632109 1.66323e-05 Force max component initial, final = 0.515645 9.67269e-06 Final line search alpha, max atom move = 1 9.67269e-06 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31779 | 0.31779 | 0.31779 | 0.0 | 83.21 Neigh | 0.023274 | 0.023274 | 0.023274 | 0.0 | 6.09 Comm | 0.011187 | 0.011187 | 0.011187 | 0.0 | 2.93 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.01 Modify | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.08 Other | | 0.02928 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 956977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956977 -524.56849 -524.56849 189.63658 -371.45087 87.65029 852.71032 -524.56849 0 957000 -524.57071 -524.57071 -29.297263 -31.714552 40.698544 -96.875781 -524.57071 0 957100 -524.57107 -524.57107 -2.1136176 -3.421048 -1.8129343 -1.1068704 -524.57107 0 957200 -524.57107 -524.57107 0.16071898 0.25763725 0.28114554 -0.056625862 -524.57107 0 957300 -524.57107 -524.57107 0.009834836 0.019606662 0.003733989 0.0061638572 -524.57107 0 957319 -524.57107 -524.57107 0.00028805083 0.0031099818 -0.00063552232 -0.001610307 -524.57107 0 Loop time of 0.325598 on 1 procs for 342 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 = -524.568488462 -524.571067234 -524.571067234 Force two-norm initial, final = 0.773756 1.12714e-05 Force max component initial, final = 0.676973 2.58426e-06 Final line search alpha, max atom move = 1 2.58426e-06 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27055 | 0.27055 | 0.27055 | 0.0 | 83.09 Neigh | 0.023086 | 0.023086 | 0.023086 | 0.0 | 7.09 Comm | 0.0089974 | 0.0089974 | 0.0089974 | 0.0 | 2.76 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.07 Other | | 0.0227 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 957319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957319 -524.63434 -524.63434 -359.07093 -182.11107 -3.2912634 -891.81047 -524.63434 0 957400 -524.63659 -524.63659 5.9931875 4.1205647 5.0153584 8.8436393 -524.63659 0 957500 -524.63663 -524.63663 -5.3657637 -7.6196323 -4.8177357 -3.6599229 -524.63663 0 957600 -524.63663 -524.63663 -0.46261982 -0.59871113 -0.57282618 -0.21632214 -524.63663 0 957683 -524.63663 -524.63663 0.010134833 0.011445193 0.010000545 0.0089587615 -524.63663 0 Loop time of 0.325866 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 = -524.634335997 -524.636630094 -524.636630094 Force two-norm initial, final = 0.747531 2.9667e-05 Force max component initial, final = 0.708161 9.08586e-06 Final line search alpha, max atom move = 1 9.08586e-06 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26453 | 0.26453 | 0.26453 | 0.0 | 81.18 Neigh | 0.026914 | 0.026914 | 0.026914 | 0.0 | 8.26 Comm | 0.0098605 | 0.0098605 | 0.0098605 | 0.0 | 3.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.01 Modify | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.08 Other | | 0.02427 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 957683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957683 -524.54162 -524.54162 272.62227 -268.7791 152.63379 934.01213 -524.54162 0 957700 -524.54404 -524.54404 216.06846 -30.829483 286.21689 392.81797 -524.54404 0 957800 -524.54454 -524.54454 13.268133 33.110366 -9.2017626 15.895795 -524.54454 0 957900 -524.54455 -524.54455 0.36622538 0.19247073 -0.55532087 1.4615263 -524.54455 0 958000 -524.54455 -524.54455 0.10416063 0.21429209 -0.063636624 0.16182641 -524.54455 0 958100 -524.54455 -524.54455 0.00033079273 -0.005377921 0.0066428681 -0.00027256886 -524.54455 0 958200 -524.54455 -524.54455 0.00026066541 6.9685628e-05 0.0004683014 0.0002440092 -524.54455 0 958267 -524.54455 -524.54455 -1.4302759e-05 -1.3852405e-05 -1.1314556e-05 -1.7741317e-05 -524.54455 0 Loop time of 0.503678 on 1 procs for 584 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.541624584 -524.544547884 -524.544547884 Force two-norm initial, final = 0.815049 2.0121e-08 Force max component initial, final = 0.741458 1.40824e-08 Final line search alpha, max atom move = 1 1.40824e-08 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42676 | 0.42676 | 0.42676 | 0.0 | 84.73 Neigh | 0.023029 | 0.023029 | 0.023029 | 0.0 | 4.57 Comm | 0.014288 | 0.014288 | 0.014288 | 0.0 | 2.84 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.02 Modify | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.09 Other | | 0.03908 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 958267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958267 -524.45286 -524.45286 378.50992 -92.789458 181.81166 1046.5076 -524.45286 0 958300 -524.45615 -524.45615 97.416439 -21.988346 435.54302 -121.30536 -524.45615 0 958400 -524.45646 -524.45646 3.8525824 -0.11827989 7.0141924 4.6618346 -524.45646 0 958500 -524.45647 -524.45647 0.31008756 0.53511539 0.26551371 0.12963358 -524.45647 0 958600 -524.45647 -524.45647 2.5651597 2.636729 2.4582679 2.6004822 -524.45647 0 958662 -524.45647 -524.45647 -0.014176775 -0.057082288 0.048059286 -0.033507323 -524.45647 0 Loop time of 0.352269 on 1 procs for 395 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.452859516 -524.456468324 -524.456468324 Force two-norm initial, final = 0.883117 9.2173e-05 Force max component initial, final = 0.830978 4.53454e-05 Final line search alpha, max atom move = 1 4.53454e-05 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28746 | 0.28746 | 0.28746 | 0.0 | 81.60 Neigh | 0.027789 | 0.027789 | 0.027789 | 0.0 | 7.89 Comm | 0.010475 | 0.010475 | 0.010475 | 0.0 | 2.97 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.09 Other | | 0.02618 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 958662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958662 -524.37588 -524.37588 367.55972 -87.221239 154.73147 1035.1689 -524.37588 0 958700 -524.37906 -524.37906 -62.831059 -63.922441 -61.87628 -62.694454 -524.37906 0 958800 -524.37928 -524.37928 7.3425087 -4.011294 17.122339 8.9164808 -524.37928 0 958900 -524.37929 -524.37929 -2.4398666 -7.1438791 -1.4904254 1.3147046 -524.37929 0 959000 -524.37929 -524.37929 -0.041238447 0.015825316 0.0093874125 -0.14892807 -524.37929 0 959100 -524.37929 -524.37929 -0.0023105454 -0.0019398522 -0.0031540223 -0.0018377617 -524.37929 0 959183 -524.37929 -524.37929 2.0011212e-05 4.4590415e-06 3.5544573e-05 2.0030023e-05 -524.37929 0 Loop time of 0.46308 on 1 procs for 521 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.375879477 -524.379286953 -524.379286953 Force two-norm initial, final = 0.8666 3.66179e-08 Force max component initial, final = 0.822263 2.82439e-08 Final line search alpha, max atom move = 1 2.82439e-08 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38003 | 0.38003 | 0.38003 | 0.0 | 82.07 Neigh | 0.033537 | 0.033537 | 0.033537 | 0.0 | 7.24 Comm | 0.013836 | 0.013836 | 0.013836 | 0.0 | 2.99 Output | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.01 Modify | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 0.09 Other | | 0.0352 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 959183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959183 -524.31257 -524.31257 359.64217 -17.144064 123.28617 972.78439 -524.31257 0 959200 -524.3149 -524.3149 -41.820397 241.77261 -221.67731 -145.55649 -524.3149 0 959300 -524.31536 -524.31536 4.8892156 12.113209 4.1772005 -1.6227625 -524.31536 0 959400 -524.31537 -524.31537 2.5525699 2.2119457 0.54696776 4.8987963 -524.31537 0 959500 -524.31537 -524.31537 -0.22101441 0.090740642 -0.065703888 -0.68807999 -524.31537 0 959600 -524.31537 -524.31537 0.034475934 -0.02470185 0.056608767 0.071520884 -524.31537 0 959629 -524.31537 -524.31537 -0.0068472611 -0.026580627 0.0032080004 0.0028308436 -524.31537 0 Loop time of 0.405301 on 1 procs for 446 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.312569153 -524.315369293 -524.315369293 Force two-norm initial, final = 0.806462 4.32033e-05 Force max component initial, final = 0.772982 2.11286e-05 Final line search alpha, max atom move = 1 2.11286e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32497 | 0.32497 | 0.32497 | 0.0 | 80.18 Neigh | 0.037349 | 0.037349 | 0.037349 | 0.0 | 9.22 Comm | 0.012442 | 0.012442 | 0.012442 | 0.0 | 3.07 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00030947 | 0.00030947 | 0.00030947 | 0.0 | 0.08 Other | | 0.03017 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 96 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 959629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959629 -524.26684 -524.26684 385.38919 195.90577 100.78084 859.48096 -524.26684 0 959700 -524.26905 -524.26905 -35.925147 -15.281634 -58.392968 -34.100838 -524.26905 0 959800 -524.26909 -524.26909 -3.8428451 -6.3080554 -4.0872092 -1.1332708 -524.26909 0 959900 -524.26909 -524.26909 -0.37025432 0.47017755 -0.67498922 -0.90595129 -524.26909 0 960000 -524.26909 -524.26909 0.24974369 -0.83766793 0.50961689 1.0772821 -524.26909 0 960100 -524.26909 -524.26909 -0.0021700596 -0.021946849 -0.0072790856 0.022715755 -524.26909 0 960200 -524.26909 -524.26909 -0.00083977162 -0.00097693561 -0.0013797606 -0.00016261864 -524.26909 0 960293 -524.26909 -524.26909 0.000107536 8.5310269e-05 -3.1499588e-05 0.00026879732 -524.26909 0 Loop time of 0.565752 on 1 procs for 664 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 = -524.266836478 -524.269086793 -524.269086793 Force two-norm initial, final = 0.727585 2.38284e-07 Force max component initial, final = 0.68317 2.13665e-07 Final line search alpha, max atom move = 1 2.13665e-07 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48211 | 0.48211 | 0.48211 | 0.0 | 85.22 Neigh | 0.023037 | 0.023037 | 0.023037 | 0.0 | 4.07 Comm | 0.015967 | 0.015967 | 0.015967 | 0.0 | 2.82 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.08 Other | | 0.04408 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 960293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960293 -524.24016 -524.24016 270.84304 150.57036 61.152224 600.80653 -524.24016 0 960300 -524.24075 -524.24075 -17.220477 -82.708948 -122.06584 153.11335 -524.24075 0 960400 -524.24118 -524.24118 -2.5640591 3.9590916 -18.780069 7.1288001 -524.24118 0 960500 -524.24118 -524.24118 -0.1195193 -0.77193059 -0.56057116 0.97394386 -524.24118 0 960600 -524.24118 -524.24118 -0.076337983 -0.076215596 -0.067645922 -0.085152432 -524.24118 0 960686 -524.24118 -524.24118 2.6065958e-05 -0.00060394953 -0.00057194372 0.0012540911 -524.24118 0 Loop time of 0.349474 on 1 procs for 393 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 = -524.240163767 -524.241178173 -524.241178173 Force two-norm initial, final = 0.509686 1.23106e-06 Force max component initial, final = 0.477734 9.97204e-07 Final line search alpha, max atom move = 1 9.97204e-07 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28561 | 0.28561 | 0.28561 | 0.0 | 81.73 Neigh | 0.026851 | 0.026851 | 0.026851 | 0.0 | 7.68 Comm | 0.010417 | 0.010417 | 0.010417 | 0.0 | 2.98 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Modify | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.08 Other | | 0.02626 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 960686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960686 -524.22643 -524.22643 99.428073 -41.789406 19.989675 320.08395 -524.22643 0 960700 -524.22661 -524.22661 -65.302848 -32.354985 -94.348878 -69.20468 -524.22661 0 960800 -524.22668 -524.22668 -3.1848438 -4.4117592 -3.0667979 -2.0759743 -524.22668 0 960900 -524.22668 -524.22668 -0.0082655938 -0.031425866 0.013684851 -0.007055767 -524.22668 0 960979 -524.22668 -524.22668 0.0017847531 0.011479183 -0.0049445343 -0.0011803895 -524.22668 0 Loop time of 0.255515 on 1 procs for 293 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 = -524.226428583 -524.226679815 -524.226679815 Force two-norm initial, final = 0.263304 1.02975e-05 Force max component initial, final = 0.254573 9.13078e-06 Final line search alpha, max atom move = 1 9.13078e-06 Iterations, force evaluations = 293 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21528 | 0.21528 | 0.21528 | 0.0 | 84.25 Neigh | 0.013248 | 0.013248 | 0.013248 | 0.0 | 5.18 Comm | 0.0072844 | 0.0072844 | 0.0072844 | 0.0 | 2.85 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.01 Modify | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.08 Other | | 0.01945 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 960979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960979 -524.22358 -524.22358 60.709285 19.229227 -6.3818207 169.28045 -524.22358 0 961000 -524.22361 -524.22361 -43.977491 -17.717115 -71.71772 -42.497637 -524.22361 0 961100 -524.22362 -524.22362 0.02050957 0.075254128 0.16027942 -0.17400484 -524.22362 0 961200 -524.22362 -524.22362 0.02803458 0.065886534 0.028607537 -0.010390331 -524.22362 0 961300 -524.22362 -524.22362 0.011367283 0.023976404 -0.028278075 0.038403522 -524.22362 0 961381 -524.22362 -524.22362 -0.00052822983 0.0017118843 0.0002832409 -0.0035798147 -524.22362 0 Loop time of 0.348839 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 = -524.223575753 -524.223621459 -524.223621459 Force two-norm initial, final = 0.136574 4.38263e-06 Force max component initial, final = 0.134647 2.84736e-06 Final line search alpha, max atom move = 1 2.84736e-06 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29818 | 0.29818 | 0.29818 | 0.0 | 85.48 Neigh | 0.014074 | 0.014074 | 0.014074 | 0.0 | 4.03 Comm | 0.009619 | 0.009619 | 0.009619 | 0.0 | 2.76 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Modify | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.09 Other | | 0.02661 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 961381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961381 -524.23206 -524.23206 37.149471 91.599698 -27.383545 47.23226 -524.23206 0 961400 -524.23209 -524.23209 4.1340535 8.1646897 -0.5885805 4.8260515 -524.23209 0 961494 -524.23209 -524.23209 0.0093275918 0.13649004 0.0019411769 -0.11044844 -524.23209 0 Loop time of 0.095717 on 1 procs for 113 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 = -524.232057625 -524.23208708 -524.23208708 Force two-norm initial, final = 0.0904872 0.000149457 Force max component initial, final = 0.0728626 0.000108569 Final line search alpha, max atom move = 1 0.000108569 Iterations, force evaluations = 113 226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.084858 | 0.084858 | 0.084858 | 0.0 | 88.66 Neigh | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.83 Comm | 0.0024953 | 0.0024953 | 0.0024953 | 0.0 | 2.61 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.01 Modify | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.08 Other | | 0.007486 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 961494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961494 -524.25316 -524.25316 -76.498939 -51.224871 -51.363843 -126.9081 -524.25316 0 961500 -524.25338 -524.25338 16.38307 21.015496 20.558843 7.5748722 -524.25338 0 961600 -524.25345 -524.25345 5.1208535 7.9381965 1.2434015 6.1809626 -524.25345 0 961700 -524.25345 -524.25345 -0.44053762 0.38047658 0.49235508 -2.1944445 -524.25345 0 961800 -524.25345 -524.25345 -0.087611867 -1.043582 -0.1235506 0.90429704 -524.25345 0 961900 -524.25345 -524.25345 -0.030348834 -0.13084141 0.1457201 -0.10592519 -524.25345 0 962000 -524.25345 -524.25345 -0.00027072175 0.00070851377 -0.001765616 0.000244937 -524.25345 0 962045 -524.25345 -524.25345 0.00017149617 0.00021681898 0.00025978352 3.788602e-05 -524.25345 0 Loop time of 0.473244 on 1 procs for 551 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 = -524.253163443 -524.25344632 -524.25344632 Force two-norm initial, final = 0.143136 2.85976e-07 Force max component initial, final = 0.10095 2.06628e-07 Final line search alpha, max atom move = 1 2.06628e-07 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40784 | 0.40784 | 0.40784 | 0.0 | 86.18 Neigh | 0.015593 | 0.015593 | 0.015593 | 0.0 | 3.29 Comm | 0.012912 | 0.012912 | 0.012912 | 0.0 | 2.73 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.02 Modify | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.09 Other | | 0.0364 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 962045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962045 -524.29096 -524.29096 -170.81424 -154.06124 -69.915668 -288.4658 -524.29096 0 962100 -524.29176 -524.29176 -4.1029313 -2.8535945 15.241286 -24.696485 -524.29176 0 962200 -524.29178 -524.29178 0.80442646 0.7791142 0.66682345 0.96734172 -524.29178 0 962300 -524.29178 -524.29178 0.0010775262 0.00067429843 -0.0014470628 0.0040053431 -524.29178 0 962385 -524.29178 -524.29178 -4.6161326e-05 -3.3119475e-05 3.5702436e-05 -0.00014106694 -524.29178 0 Loop time of 0.294703 on 1 procs for 340 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 = -524.290955844 -524.291782595 -524.291782595 Force two-norm initial, final = 0.296868 2.04704e-07 Force max component initial, final = 0.229441 1.12197e-07 Final line search alpha, max atom move = 1 1.12197e-07 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25074 | 0.25074 | 0.25074 | 0.0 | 85.08 Neigh | 0.012513 | 0.012513 | 0.012513 | 0.0 | 4.25 Comm | 0.0082638 | 0.0082638 | 0.0082638 | 0.0 | 2.80 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.01 Modify | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.08 Other | | 0.0229 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 962385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962385 -524.34518 -524.34518 -136.12877 22.505627 -73.713739 -357.17818 -524.34518 0 962400 -524.34608 -524.34608 -88.113602 -145.86985 -198.19333 79.722377 -524.34608 0 962500 -524.34632 -524.34632 -0.81012615 6.4794609 34.968745 -43.878584 -524.34632 0 962600 -524.34634 -524.34634 -1.1182944 -0.59642429 0.8523823 -3.6108412 -524.34634 0 962700 -524.34634 -524.34634 -0.07026723 -0.027249703 -0.17561453 -0.007937462 -524.34634 0 962800 -524.34634 -524.34634 -0.0020617956 -0.0096708449 0.0024685921 0.0010168661 -524.34634 0 962824 -524.34634 -524.34634 -0.01412799 -0.019851711 -0.0064373995 -0.016094859 -524.34634 0 Loop time of 0.412263 on 1 procs for 439 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.345183119 -524.346341268 -524.346341268 Force two-norm initial, final = 0.329087 2.19023e-05 Force max component initial, final = 0.28404 1.57837e-05 Final line search alpha, max atom move = 1 1.57837e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32496 | 0.32496 | 0.32496 | 0.0 | 78.82 Neigh | 0.04417 | 0.04417 | 0.04417 | 0.0 | 10.71 Comm | 0.01283 | 0.01283 | 0.01283 | 0.0 | 3.11 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.08 Other | | 0.02993 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 113 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 : 962824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962824 -524.41124 -524.41124 -116.27507 152.12497 -83.203507 -417.74668 -524.41124 0 962900 -524.41273 -524.41273 26.229203 10.742262 16.417897 51.527449 -524.41273 0 963000 -524.41274 -524.41274 -0.63006312 -2.6397659 1.3621628 -0.61258631 -524.41274 0 963100 -524.41274 -524.41274 0.0093359192 -0.056729398 0.080747896 0.0039892591 -524.41274 0 963200 -524.41274 -524.41274 -0.00018430376 -0.00090606071 -0.00098487884 0.0013380283 -524.41274 0 963300 -524.41274 -524.41274 3.8848707e-06 3.4267859e-05 -2.3489655e-05 8.7640843e-07 -524.41274 0 963375 -524.41274 -524.41274 1.282715e-07 1.4339439e-07 1.4147265e-07 9.994746e-08 -524.41274 0 Loop time of 0.471596 on 1 procs for 551 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.411244488 -524.412738212 -524.412738212 Force two-norm initial, final = 0.398437 2.39152e-10 Force max component initial, final = 0.332144 1.1398e-10 Final line search alpha, max atom move = 1 1.1398e-10 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40551 | 0.40551 | 0.40551 | 0.0 | 85.99 Neigh | 0.016316 | 0.016316 | 0.016316 | 0.0 | 3.46 Comm | 0.012913 | 0.012913 | 0.012913 | 0.0 | 2.74 Output | 5.7459e-05 | 5.7459e-05 | 5.7459e-05 | 0.0 | 0.01 Modify | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 0.08 Other | | 0.03642 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 963375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963375 -524.48696 -524.48696 -170.92428 104.5241 -106.69189 -510.60504 -524.48696 0 963400 -524.48862 -524.48862 -19.219387 -209.66322 97.067361 54.937702 -524.48862 0 963500 -524.48891 -524.48891 15.371202 14.827282 31.904037 -0.61771479 -524.48891 0 963600 -524.48892 -524.48892 -0.62684433 -0.84574779 1.6255894 -2.6603746 -524.48892 0 963700 -524.48892 -524.48892 -0.10955337 -0.6805169 -2.5033922 2.855249 -524.48892 0 963800 -524.48892 -524.48892 0.17174499 -0.10637402 1.1501345 -0.52852556 -524.48892 0 963823 -524.48892 -524.48892 -0.10701094 -0.10067075 -0.15075628 -0.069605791 -524.48892 0 Loop time of 0.418397 on 1 procs for 448 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 = -524.486960625 -524.488921603 -524.488921603 Force two-norm initial, final = 0.464822 0.000164019 Force max component initial, final = 0.405889 0.000119813 Final line search alpha, max atom move = 1 0.000119813 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33085 | 0.33085 | 0.33085 | 0.0 | 79.07 Neigh | 0.044214 | 0.044214 | 0.044214 | 0.0 | 10.57 Comm | 0.012919 | 0.012919 | 0.012919 | 0.0 | 3.09 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.02 Modify | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.08 Other | | 0.03003 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 114 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 963823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963823 -524.56859 -524.56859 -154.72351 195.16059 -107.68547 -551.64566 -524.56859 0 963900 -524.57037 -524.57037 -0.93930999 -1.8976939 -0.3930103 -0.52722573 -524.57037 0 964000 -524.57039 -524.57039 0.32578333 0.4456299 0.39700992 0.13471018 -524.57039 0 964080 -524.57039 -524.57039 0.018197607 0.018228596 -0.012991231 0.049355456 -524.57039 0 Loop time of 0.233292 on 1 procs for 257 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 = -524.568592763 -524.570393443 -524.570393443 Force two-norm initial, final = 0.508885 4.72913e-05 Force max component initial, final = 0.438405 3.92268e-05 Final line search alpha, max atom move = 1 3.92268e-05 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18952 | 0.18952 | 0.18952 | 0.0 | 81.24 Neigh | 0.01951 | 0.01951 | 0.01951 | 0.0 | 8.36 Comm | 0.0069146 | 0.0069146 | 0.0069146 | 0.0 | 2.96 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.02 Modify | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.08 Other | | 0.01711 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 964080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964080 -524.64691 -524.64691 -123.56266 307.66492 -73.509741 -604.84315 -524.64691 0 964100 -524.64824 -524.64824 -20.744974 -83.376139 33.487824 -12.346606 -524.64824 0 964200 -524.64858 -524.64858 9.4443454 21.175621 -9.5944006 16.751816 -524.64858 0 964300 -524.64859 -524.64859 -0.3842784 0.72056701 -0.27284351 -1.6005587 -524.64859 0 964400 -524.64859 -524.64859 -0.1043045 -0.043790942 -0.15647431 -0.11264826 -524.64859 0 964500 -524.64859 -524.64859 7.4465053e-06 -0.00051118484 0.0016288165 -0.0010952922 -524.64859 0 964524 -524.64859 -524.64859 0.0013002229 0.0028786802 -0.0001185903 0.0011405787 -524.64859 0 Loop time of 0.400059 on 1 procs for 444 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.646913664 -524.648593389 -524.648593389 Force two-norm initial, final = 0.567542 2.46813e-06 Force max component initial, final = 0.480597 2.28656e-06 Final line search alpha, max atom move = 1 2.28656e-06 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3279 | 0.3279 | 0.3279 | 0.0 | 81.96 Neigh | 0.030499 | 0.030499 | 0.030499 | 0.0 | 7.62 Comm | 0.011808 | 0.011808 | 0.011808 | 0.0 | 2.95 Output | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.01 Modify | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.08 Other | | 0.02946 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 964524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964524 -524.71396 -524.71396 -178.57973 294.25859 -70.139975 -759.85779 -524.71396 0 964600 -524.71563 -524.71563 7.4878756 -59.986975 44.454229 37.996373 -524.71563 0 964700 -524.71579 -524.71579 3.6839872 1.3812441 4.4539364 5.2167811 -524.71579 0 964800 -524.71579 -524.71579 -0.35258642 0.35893332 -1.0297732 -0.38691933 -524.71579 0 964900 -524.71579 -524.71579 -1.3051151 -2.4420179 -1.7897839 0.31645633 -524.71579 0 965000 -524.71579 -524.71579 0.020492165 0.029584729 0.055440236 -0.023548469 -524.71579 0 965052 -524.71579 -524.71579 -0.039417833 -0.038302447 -0.036092843 -0.043858209 -524.71579 0 Loop time of 0.485141 on 1 procs for 528 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.7139639 -524.715789336 -524.715789336 Force two-norm initial, final = 0.666108 5.71592e-05 Force max component initial, final = 0.603661 3.48479e-05 Final line search alpha, max atom move = 1 3.48479e-05 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3905 | 0.3905 | 0.3905 | 0.0 | 80.49 Neigh | 0.044244 | 0.044244 | 0.044244 | 0.0 | 9.12 Comm | 0.014565 | 0.014565 | 0.014565 | 0.0 | 3.00 Output | 6.3419e-05 | 6.3419e-05 | 6.3419e-05 | 0.0 | 0.01 Modify | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.08 Other | | 0.03536 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 116 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 : 965052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965052 -524.76241 -524.76241 -209.9108 201.66449 -115.53525 -715.86165 -524.76241 0 965100 -524.76355 -524.76355 40.368009 31.976625 117.18617 -28.058774 -524.76355 0 965200 -524.76368 -524.76368 6.4092471 8.0729838 0.29195833 10.862799 -524.76368 0 965300 -524.76369 -524.76369 2.5403646 0.75368445 3.6586915 3.2087179 -524.76369 0 965400 -524.76369 -524.76369 -1.1309088 1.3522133 -3.3620988 -1.382841 -524.76369 0 965500 -524.76369 -524.76369 0.63735364 1.0496489 1.1313697 -0.26895771 -524.76369 0 965600 -524.76369 -524.76369 -0.011387871 0.01891503 -0.093369787 0.040291144 -524.76369 0 Loop time of 0.493038 on 1 procs for 548 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.762411567 -524.763688693 -524.763688693 Force two-norm initial, final = 0.607747 0.000102722 Force max component initial, final = 0.568583 7.41475e-05 Final line search alpha, max atom move = 1 7.41475e-05 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40485 | 0.40485 | 0.40485 | 0.0 | 82.11 Neigh | 0.03685 | 0.03685 | 0.03685 | 0.0 | 7.47 Comm | 0.014408 | 0.014408 | 0.014408 | 0.0 | 2.92 Output | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.01 Modify | 0.00042558 | 0.00042558 | 0.00042558 | 0.0 | 0.09 Other | | 0.03645 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 96 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 965600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965600 -524.78236 -524.78236 -159.59108 92.241762 -140.52655 -430.48845 -524.78236 0 965700 -524.7827 -524.7827 14.079581 23.275795 45.056123 -26.093176 -524.7827 0 965800 -524.7827 -524.7827 -0.43212212 -1.0151464 -1.3284284 1.0472084 -524.7827 0 965900 -524.78271 -524.78271 0.80280673 0.60292845 0.44360941 1.3618823 -524.78271 0 966000 -524.78271 -524.78271 0.092828837 -0.016677466 -0.01889021 0.31405419 -524.78271 0 966100 -524.78271 -524.78271 0.0033803728 0.076278793 -0.00080160329 -0.065336071 -524.78271 0 966163 -524.78271 -524.78271 0.00061562623 0.0048463184 0.0011455287 -0.0041449685 -524.78271 0 Loop time of 0.501621 on 1 procs for 563 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.782362413 -524.782705221 -524.782705221 Force two-norm initial, final = 0.369966 6.18622e-06 Force max component initial, final = 0.341849 3.84757e-06 Final line search alpha, max atom move = 1 3.84757e-06 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4175 | 0.4175 | 0.4175 | 0.0 | 83.23 Neigh | 0.031016 | 0.031016 | 0.031016 | 0.0 | 6.18 Comm | 0.014525 | 0.014525 | 0.014525 | 0.0 | 2.90 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.01 Modify | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 0.08 Other | | 0.03809 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 966163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966163 -524.76687 -524.76687 -40.033884 9.8493192 -94.781147 -35.169825 -524.76687 0 966200 -524.76694 -524.76694 0.072253129 0.33126109 0.30798107 -0.42248278 -524.76694 0 966277 -524.76694 -524.76694 -0.030938255 -0.015365437 -0.047648926 -0.029800402 -524.76694 0 Loop time of 0.09554 on 1 procs for 114 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 = -524.766874219 -524.766943932 -524.766943932 Force two-norm initial, final = 0.0951965 4.77326e-05 Force max component initial, final = 0.0752554 3.78333e-05 Final line search alpha, max atom move = 1 3.78333e-05 Iterations, force evaluations = 114 228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.084476 | 0.084476 | 0.084476 | 0.0 | 88.42 Neigh | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.81 Comm | 0.0025163 | 0.0025163 | 0.0025163 | 0.0 | 2.63 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.01 Modify | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.09 Other | | 0.007682 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 966277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966277 -524.71566 -524.71566 82.89552 -74.778127 -32.612618 356.07731 -524.71566 0 966300 -524.71634 -524.71634 -15.577375 -47.778957 49.35228 -48.305448 -524.71634 0 966400 -524.71643 -524.71643 -6.9105768 -17.007079 -12.226736 8.5020843 -524.71643 0 966500 -524.71644 -524.71644 1.6915266 2.9354312 0.38212852 1.75702 -524.71644 0 966600 -524.71644 -524.71644 -0.036472605 0.43498892 -0.22108107 -0.32332567 -524.71644 0 966700 -524.71644 -524.71644 0.059794383 0.057625868 0.45502888 -0.3332716 -524.71644 0 966800 -524.71644 -524.71644 0.013428464 0.006267063 0.023876352 0.010141976 -524.71644 0 966900 -524.71644 -524.71644 1.5170119e-05 -6.9611442e-05 5.3442751e-06 0.00010977752 -524.71644 0 967000 -524.71644 -524.71644 7.967181e-06 7.5159638e-06 8.7323814e-06 7.6531978e-06 -524.71644 0 967003 -524.71644 -524.71644 4.0160008e-05 2.8099936e-05 6.9714033e-05 2.2666055e-05 -524.71644 0 Loop time of 0.627864 on 1 procs for 726 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.71565759 -524.716435805 -524.716435805 Force two-norm initial, final = 0.319471 6.24377e-08 Force max component initial, final = 0.282718 5.53567e-08 Final line search alpha, max atom move = 1 5.53567e-08 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53563 | 0.53563 | 0.53563 | 0.0 | 85.31 Neigh | 0.026193 | 0.026193 | 0.026193 | 0.0 | 4.17 Comm | 0.017481 | 0.017481 | 0.017481 | 0.0 | 2.78 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.08 Other | | 0.04793 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 967003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967003 -524.63425 -524.63425 191.5385 -139.0763 30.316244 683.37556 -524.63425 0 967100 -524.63637 -524.63637 -27.419043 -33.490292 -38.439801 -10.327036 -524.63637 0 967200 -524.6364 -524.6364 8.9667457 5.6145945 15.796059 5.4895833 -524.6364 0 967300 -524.6364 -524.6364 -2.4748342 -8.1110336 -0.44062233 1.1271532 -524.6364 0 967400 -524.63641 -524.63641 2.0224542 -2.4037197 6.6148639 1.8562183 -524.63641 0 967500 -524.63641 -524.63641 -0.23820747 -0.2353204 -0.39301287 -0.086289141 -524.63641 0 967600 -524.63641 -524.63641 0.17519511 0.098286747 0.096119268 0.33117931 -524.63641 0 967700 -524.63641 -524.63641 -0.009803715 0.12536982 -0.10347495 -0.051306021 -524.63641 0 967800 -524.63641 -524.63641 -7.1599583e-05 0.00076456613 -0.00088750307 -9.1861807e-05 -524.63641 0 967848 -524.63641 -524.63641 -3.0525472e-06 -2.40691e-05 1.4639192e-05 2.7226679e-07 -524.63641 0 Loop time of 0.752552 on 1 procs for 845 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.634248384 -524.636405555 -524.636405555 Force two-norm initial, final = 0.592301 2.25433e-08 Force max component initial, final = 0.542638 1.91185e-08 Final line search alpha, max atom move = 1 1.91185e-08 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62723 | 0.62723 | 0.62723 | 0.0 | 83.35 Neigh | 0.047002 | 0.047002 | 0.047002 | 0.0 | 6.25 Comm | 0.021592 | 0.021592 | 0.021592 | 0.0 | 2.87 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.08 Other | | 0.05602 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 121 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 : 967848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967848 -524.53226 -524.53226 292.67226 -147.58014 92.69356 932.90336 -524.53226 0 967900 -524.53579 -524.53579 0.53703311 41.035227 -11.304114 -28.120014 -524.53579 0 968000 -524.536 -524.536 0.52076027 -0.31927661 2.8032348 -0.92167738 -524.536 0 968100 -524.536 -524.536 0.23872294 1.2478865 -0.57391043 0.042192711 -524.536 0 968200 -524.536 -524.536 0.44306226 -0.53452343 0.58402863 1.2796816 -524.536 0 968300 -524.536 -524.536 0.0076636858 0.014182157 0.0037792904 0.0050296099 -524.536 0 968341 -524.536 -524.536 5.2020758e-07 7.1646293e-05 2.724813e-05 -9.73338e-05 -524.536 0 Loop time of 0.442519 on 1 procs for 493 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 = -524.532262775 -524.536004842 -524.536004842 Force two-norm initial, final = 0.799598 1.32986e-07 Force max component initial, final = 0.740928 7.72965e-08 Final line search alpha, max atom move = 1 7.72965e-08 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36639 | 0.36639 | 0.36639 | 0.0 | 82.80 Neigh | 0.03002 | 0.03002 | 0.03002 | 0.0 | 6.78 Comm | 0.012791 | 0.012791 | 0.012791 | 0.0 | 2.89 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.08 Other | | 0.03288 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 968341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968341 -524.42137 -524.42137 388.76407 -87.195118 149.5137 1103.9736 -524.42137 0 968400 -524.42628 -524.42628 -9.6211847 3.7398171 -46.546052 13.942681 -524.42628 0 968500 -524.42643 -524.42643 -7.2020969 -1.0615366 -7.1778365 -13.366918 -524.42643 0 968600 -524.42644 -524.42644 -2.0404029 -2.9080945 -2.8640983 -0.34901598 -524.42644 0 968700 -524.42644 -524.42644 1.148471 0.91934535 0.30559141 2.2204764 -524.42644 0 968800 -524.42644 -524.42644 -0.0028758172 -0.0095081596 -0.0096518822 0.01053259 -524.42644 0 968838 -524.42644 -524.42644 0.014657664 0.01782125 0.012090637 0.014061106 -524.42644 0 Loop time of 0.437129 on 1 procs for 497 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.421369643 -524.426435862 -524.426435862 Force two-norm initial, final = 0.938595 2.28835e-05 Force max component initial, final = 0.877065 1.41656e-05 Final line search alpha, max atom move = 1 1.41656e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36546 | 0.36546 | 0.36546 | 0.0 | 83.60 Neigh | 0.025737 | 0.025737 | 0.025737 | 0.0 | 5.89 Comm | 0.012471 | 0.012471 | 0.012471 | 0.0 | 2.85 Output | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.01 Modify | 0.0003674 | 0.0003674 | 0.0003674 | 0.0 | 0.08 Other | | 0.03303 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 67 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 968838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968838 -524.31251 -524.31251 436.32971 -26.614734 171.54233 1164.0615 -524.31251 0 968900 -524.31763 -524.31763 2.0569955 34.807971 -25.119565 -3.5174191 -524.31763 0 969000 -524.31782 -524.31782 4.8061501 -1.7786431 9.9396263 6.2574671 -524.31782 0 969100 -524.31783 -524.31783 0.3997217 0.48326715 0.22921082 0.48668714 -524.31783 0 969200 -524.31783 -524.31783 -0.37040217 0.081216993 -0.79790623 -0.39451726 -524.31783 0 969210 -524.31783 -524.31783 0.022638244 0.01109699 0.026615374 0.03020237 -524.31783 0 Loop time of 0.346853 on 1 procs for 372 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 = -524.312512129 -524.317826031 -524.317826031 Force two-norm initial, final = 0.986509 3.91905e-05 Force max component initial, final = 0.925165 2.40032e-05 Final line search alpha, max atom move = 1 2.40032e-05 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27397 | 0.27397 | 0.27397 | 0.0 | 78.99 Neigh | 0.036978 | 0.036978 | 0.036978 | 0.0 | 10.66 Comm | 0.010722 | 0.010722 | 0.010722 | 0.0 | 3.09 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Modify | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.09 Other | | 0.02483 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 969210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969210 -524.21116 -524.21116 267.24612 -212.65497 29.1115 985.28183 -524.21116 0 969300 -524.21515 -524.21515 -42.36866 -52.070614 -19.46202 -55.573345 -524.21515 0 969400 -524.21517 -524.21517 0.1230381 0.91909636 0.0041621776 -0.55414425 -524.21517 0 969500 -524.21517 -524.21517 0.61455942 1.4091039 0.38173656 0.052837827 -524.21517 0 969600 -524.21517 -524.21517 -0.25516998 -0.22146696 -0.16093937 -0.38310362 -524.21517 0 969696 -524.21517 -524.21517 -0.0074325691 -0.01039532 -0.0086680055 -0.003234382 -524.21517 0 Loop time of 0.444961 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 = -524.211157475 -524.215166789 -524.215166789 Force two-norm initial, final = 0.848093 1.11521e-05 Force max component initial, final = 0.783416 8.26892e-06 Final line search alpha, max atom move = 1 8.26892e-06 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36417 | 0.36417 | 0.36417 | 0.0 | 81.84 Neigh | 0.034522 | 0.034522 | 0.034522 | 0.0 | 7.76 Comm | 0.013029 | 0.013029 | 0.013029 | 0.0 | 2.93 Output | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.01 Modify | 0.0003593 | 0.0003593 | 0.0003593 | 0.0 | 0.08 Other | | 0.03283 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 969696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969696 -524.11712 -524.11712 161.51848 -267.78964 -72.057327 824.4024 -524.11712 0 969700 -524.11897 -524.11897 301.5539 410.80179 149.80864 344.05129 -524.11897 0 969800 -524.11998 -524.11998 -2.4255245 12.567236 -7.4535851 -12.390225 -524.11998 0 969900 -524.11999 -524.11999 1.1451799 1.0802402 0.62370112 1.7315984 -524.11999 0 970000 -524.11999 -524.11999 0.028185057 0.052717243 0.016140424 0.015697505 -524.11999 0 970045 -524.11999 -524.11999 0.078900299 0.058252325 0.062605104 0.11584347 -524.11999 0 Loop time of 0.317592 on 1 procs for 349 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 = -524.117118055 -524.119994729 -524.119994729 Force two-norm initial, final = 0.731266 0.000115072 Force max component initial, final = 0.655697 9.21273e-05 Final line search alpha, max atom move = 1 9.21273e-05 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25972 | 0.25972 | 0.25972 | 0.0 | 81.78 Neigh | 0.024647 | 0.024647 | 0.024647 | 0.0 | 7.76 Comm | 0.0093877 | 0.0093877 | 0.0093877 | 0.0 | 2.96 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.08 Other | | 0.02351 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 63 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 970045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970045 -524.03523 -524.03523 169.78106 -118.55552 -106.81196 734.71066 -524.03523 0 970100 -524.03748 -524.03748 18.811667 11.134319 82.705191 -37.404507 -524.03748 0 970200 -524.03755 -524.03755 -0.46451194 -4.3847959 2.9139965 0.07726358 -524.03755 0 970300 -524.03755 -524.03755 0.22170304 0.43623712 0.88694629 -0.65807428 -524.03755 0 970400 -524.03755 -524.03755 0.00014743707 -1.0281347e-05 0.00015681454 0.000295778 -524.03755 0 970414 -524.03755 -524.03755 -0.00021172402 -0.00095767854 0.00099862786 -0.00067612137 -524.03755 0 Loop time of 0.339254 on 1 procs for 369 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.035227867 -524.037552074 -524.037552074 Force two-norm initial, final = 0.633784 1.4033e-06 Force max component initial, final = 0.584491 7.94667e-07 Final line search alpha, max atom move = 1 7.94667e-07 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28045 | 0.28045 | 0.28045 | 0.0 | 82.67 Neigh | 0.023668 | 0.023668 | 0.023668 | 0.0 | 6.98 Comm | 0.0097511 | 0.0097511 | 0.0097511 | 0.0 | 2.87 Output | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.02 Modify | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.09 Other | | 0.02503 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 970414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970414 -523.97152 -523.97152 218.87216 98.681209 -102.91053 660.8458 -523.97152 0 970500 -523.97338 -523.97338 -52.869021 -40.258697 -71.203502 -47.144866 -523.97338 0 970600 -523.97338 -523.97338 -1.6463068 1.2446522 -2.9808349 -3.2027378 -523.97338 0 970700 -523.97338 -523.97338 -0.69219052 -0.12430949 -0.85859095 -1.0936711 -523.97338 0 970800 -523.97338 -523.97338 -0.10126212 0.057321221 -0.18806848 -0.1730391 -523.97338 0 970900 -523.97338 -523.97338 0.017206168 0.031687961 -0.032551265 0.052481808 -523.97338 0 971000 -523.97338 -523.97338 -0.0054759672 -0.022166766 -0.014132645 0.019871509 -523.97338 0 971100 -523.97338 -523.97338 -0.037850108 -0.02355256 -0.064258748 -0.025739017 -523.97338 0 971158 -523.97338 -523.97338 -0.0097426549 -0.030302685 0.009748478 -0.008673758 -523.97338 0 Loop time of 0.642196 on 1 procs for 744 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.97151802 -523.973382244 -523.973382244 Force two-norm initial, final = 0.567783 2.66306e-05 Force max component initial, final = 0.525851 2.41174e-05 Final line search alpha, max atom move = 1 2.41174e-05 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55152 | 0.55152 | 0.55152 | 0.0 | 85.88 Neigh | 0.02334 | 0.02334 | 0.02334 | 0.0 | 3.63 Comm | 0.01757 | 0.01757 | 0.01757 | 0.0 | 2.74 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.09 Other | | 0.04913 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 971158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971158 -523.92951 -523.92951 221.33487 204.32727 -82.891368 542.56871 -523.92951 0 971200 -523.93064 -523.93064 7.1215316 0.66625983 12.631716 8.0666185 -523.93064 0 971300 -523.93073 -523.93073 -0.74863576 -0.59543918 -0.78639933 -0.86406876 -523.93073 0 971400 -523.93073 -523.93073 -0.30134528 -0.21873634 -0.39038426 -0.29491524 -523.93073 0 971500 -523.93073 -523.93073 -0.30026578 -0.66022012 0.06086325 -0.30144046 -523.93073 0 971600 -523.93073 -523.93073 0.0015986074 0.001340391 0.0013895125 0.0020659187 -523.93073 0 971700 -523.93073 -523.93073 1.8097912e-08 2.8453041e-08 6.9849841e-08 -4.4009146e-08 -523.93073 0 971728 -523.93073 -523.93073 2.7396389e-06 3.7369727e-06 2.3530665e-07 4.2466375e-06 -523.93073 0 Loop time of 0.500758 on 1 procs for 570 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.929512664 -523.930730985 -523.930730985 Force two-norm initial, final = 0.486935 4.54136e-09 Force max component initial, final = 0.431847 3.38009e-09 Final line search alpha, max atom move = 1 3.38009e-09 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42343 | 0.42343 | 0.42343 | 0.0 | 84.56 Neigh | 0.024866 | 0.024866 | 0.024866 | 0.0 | 4.97 Comm | 0.014006 | 0.014006 | 0.014006 | 0.0 | 2.80 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.02 Modify | 0.00039554 | 0.00039554 | 0.00039554 | 0.0 | 0.08 Other | | 0.03798 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 971728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971728 -523.90653 -523.90653 89.791742 -2.7339969 -60.661652 332.77087 -523.90653 0 971800 -523.90693 -523.90693 -16.318972 -34.301287 -24.709331 10.0537 -523.90693 0 971900 -523.90694 -523.90694 -0.091617171 -0.13624845 -0.22030075 0.081697686 -523.90694 0 972000 -523.90694 -523.90694 -0.00043123448 -0.020759649 0.01395284 0.0055131051 -523.90694 0 972053 -523.90694 -523.90694 0.0085867049 0.023973628 -0.022054074 0.023840561 -523.90694 0 Loop time of 0.289361 on 1 procs for 325 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 = -523.906530213 -523.906940233 -523.906940233 Force two-norm initial, final = 0.27998 3.22298e-05 Force max component initial, final = 0.264927 1.90883e-05 Final line search alpha, max atom move = 1 1.90883e-05 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24129 | 0.24129 | 0.24129 | 0.0 | 83.39 Neigh | 0.017899 | 0.017899 | 0.017899 | 0.0 | 6.19 Comm | 0.0083351 | 0.0083351 | 0.0083351 | 0.0 | 2.88 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.02 Modify | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.08 Other | | 0.02157 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 972053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972053 -523.89796 -523.89796 45.029322 -18.342438 -33.301978 186.73238 -523.89796 0 972100 -523.89805 -523.89805 -1.6070602 -2.6416039 -2.551317 0.37174039 -523.89805 0 972200 -523.89806 -523.89806 0.65037002 1.3894153 -0.39746879 0.95916358 -523.89806 0 972300 -523.89806 -523.89806 -0.62916144 -0.33775779 -0.54584932 -1.0038772 -523.89806 0 972400 -523.89806 -523.89806 -0.13316722 -0.2049265 -0.12902162 -0.065553533 -523.89806 0 972422 -523.89806 -523.89806 0.0091297157 0.01009416 0.0088287813 0.0084662058 -523.89806 0 Loop time of 0.311885 on 1 procs for 369 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.897963522 -523.898057152 -523.898057152 Force two-norm initial, final = 0.154566 2.08202e-05 Force max component initial, final = 0.148681 8.03777e-06 Final line search alpha, max atom move = 1 8.03777e-06 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27016 | 0.27016 | 0.27016 | 0.0 | 86.62 Neigh | 0.0085187 | 0.0085187 | 0.0085187 | 0.0 | 2.73 Comm | 0.0084291 | 0.0084291 | 0.0084291 | 0.0 | 2.70 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.01 Modify | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.09 Other | | 0.02446 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 972422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972422 -523.90383 -523.90383 47.039994 70.316275 -2.844063 73.64777 -523.90383 0 972500 -523.90384 -523.90384 2.0064335 1.0848638 2.4186092 2.5158273 -523.90384 0 972600 -523.90384 -523.90384 0.5106639 0.85451757 0.42939385 0.24808029 -523.90384 0 972700 -523.90384 -523.90384 0.032676824 -0.026959917 0.12409214 0.00089825511 -523.90384 0 972800 -523.90384 -523.90384 -8.2798311e-05 -0.0014985034 0.00015577179 0.0010943367 -523.90384 0 972900 -523.90384 -523.90384 0.0002250826 0.00025355891 0.0002240847 0.00019760419 -523.90384 0 972907 -523.90384 -523.90384 -2.4604748e-06 4.0596161e-06 5.5272422e-07 -1.1993765e-05 -523.90384 0 Loop time of 0.401506 on 1 procs for 485 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 = -523.90382675 -523.903837586 -523.903837586 Force two-norm initial, final = 0.0824031 2.46866e-08 Force max component initial, final = 0.0586438 9.55037e-09 Final line search alpha, max atom move = 1 9.55037e-09 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35608 | 0.35608 | 0.35608 | 0.0 | 88.68 Neigh | 0.0023198 | 0.0023198 | 0.0023198 | 0.0 | 0.58 Comm | 0.010575 | 0.010575 | 0.010575 | 0.0 | 2.63 Output | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.02 Modify | 0.00034666 | 0.00034666 | 0.00034666 | 0.0 | 0.09 Other | | 0.03212 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 972907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972907 -523.92445 -523.92445 15.509889 82.919628 27.35081 -63.740771 -523.92445 0 973000 -523.92458 -523.92458 -2.0284383 -6.8461317 -3.8418593 4.6026762 -523.92458 0 973100 -523.92458 -523.92458 0.43654749 0.4593223 -0.78415641 1.6344766 -523.92458 0 973200 -523.92458 -523.92458 -0.48755157 -1.3799267 -0.19198272 0.10925466 -523.92458 0 973300 -523.92458 -523.92458 0.0047186127 0.11104733 -0.004056535 -0.092834952 -523.92458 0 973389 -523.92458 -523.92458 -0.0031472072 -0.0032941935 -0.00098131451 -0.0051661136 -523.92458 0 Loop time of 0.414346 on 1 procs for 482 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 = -523.924450248 -523.924577412 -523.924577412 Force two-norm initial, final = 0.102573 4.94843e-06 Force max component initial, final = 0.0660288 4.11384e-06 Final line search alpha, max atom move = 1 4.11384e-06 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35287 | 0.35287 | 0.35287 | 0.0 | 85.16 Neigh | 0.017754 | 0.017754 | 0.017754 | 0.0 | 4.28 Comm | 0.011555 | 0.011555 | 0.011555 | 0.0 | 2.79 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.01 Modify | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.08 Other | | 0.03179 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973389 -523.96319 -523.96319 -118.36189 -124.96117 52.595561 -282.72007 -523.96319 0 973400 -523.96376 -523.96376 -43.367344 -50.770668 -38.281832 -41.049531 -523.96376 0 973500 -523.96393 -523.96393 -3.7114523 -10.08014 -4.6421351 3.5879178 -523.96393 0 973600 -523.96393 -523.96393 -0.87557208 2.2626857 -2.0817426 -2.8076593 -523.96393 0 973700 -523.96393 -523.96393 1.4144522 2.2520323 0.70610161 1.2852226 -523.96393 0 973800 -523.96393 -523.96393 -0.010904316 -0.028210644 0.019239837 -0.023742141 -523.96393 0 973824 -523.96393 -523.96393 0.0080186312 0.057790144 0.013569043 -0.047303294 -523.96393 0 Loop time of 0.381777 on 1 procs for 435 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 = -523.963188146 -523.963933446 -523.963933446 Force two-norm initial, final = 0.275203 6.38745e-05 Force max component initial, final = 0.225121 4.60108e-05 Final line search alpha, max atom move = 1 4.60108e-05 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31917 | 0.31917 | 0.31917 | 0.0 | 83.60 Neigh | 0.021803 | 0.021803 | 0.021803 | 0.0 | 5.71 Comm | 0.011101 | 0.011101 | 0.011101 | 0.0 | 2.91 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.09 Other | | 0.02933 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973824 -524.02378 -524.02378 -148.97648 -78.256163 72.582849 -441.25612 -524.02378 0 973900 -524.02515 -524.02515 -1.7061283 -12.312158 20.002423 -12.80865 -524.02515 0 974000 -524.02524 -524.02524 -2.3819185 -1.9578384 -10.748713 5.5607964 -524.02524 0 974100 -524.02524 -524.02524 -2.6066316 -5.5247364 0.087031816 -2.3821903 -524.02524 0 974200 -524.02524 -524.02524 0.06380926 -0.38902958 0.22628652 0.35417085 -524.02524 0 974300 -524.02524 -524.02524 0.27338759 0.39634445 0.17433511 0.24948321 -524.02524 0 974400 -524.02524 -524.02524 -4.7457141e-05 0.00026984805 -0.00017504005 -0.00023717943 -524.02524 0 974409 -524.02524 -524.02524 -0.0014656623 0.0010033653 -0.0017315342 -0.003668818 -524.02524 0 Loop time of 0.530244 on 1 procs for 585 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.023775889 -524.025243539 -524.025243539 Force two-norm initial, final = 0.394509 3.46092e-06 Force max component initial, final = 0.351292 2.92081e-06 Final line search alpha, max atom move = 1 2.92081e-06 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43021 | 0.43021 | 0.43021 | 0.0 | 81.13 Neigh | 0.043775 | 0.043775 | 0.043775 | 0.0 | 8.26 Comm | 0.016029 | 0.016029 | 0.016029 | 0.0 | 3.02 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.08 Other | | 0.03971 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 112 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 : 974409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974409 -524.10393 -524.10393 -120.6904 119.40102 73.60538 -555.07759 -524.10393 0 974500 -524.10587 -524.10587 -74.142225 -65.610844 -123.26691 -33.54892 -524.10587 0 974600 -524.10595 -524.10595 0.4848344 -15.881811 0.60108526 16.735229 -524.10595 0 974700 -524.10596 -524.10596 2.983719 0.27025782 6.0596019 2.6212974 -524.10596 0 974800 -524.10596 -524.10596 -0.30824043 -0.71052064 -0.068056594 -0.14614404 -524.10596 0 974900 -524.10596 -524.10596 -0.19154784 -0.24634295 -0.0073649269 -0.32093563 -524.10596 0 974965 -524.10596 -524.10596 0.012806223 0.020785688 -0.0045867956 0.022219778 -524.10596 0 Loop time of 0.514643 on 1 procs for 556 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 = -524.103926198 -524.105960039 -524.105960039 Force two-norm initial, final = 0.492407 3.18252e-05 Force max component initial, final = 0.441795 1.76862e-05 Final line search alpha, max atom move = 1 1.76862e-05 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40851 | 0.40851 | 0.40851 | 0.0 | 79.38 Neigh | 0.052613 | 0.052613 | 0.052613 | 0.0 | 10.22 Comm | 0.01583 | 0.01583 | 0.01583 | 0.0 | 3.08 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.01 Modify | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.08 Other | | 0.03723 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 136 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 : 974965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974965 -524.19809 -524.19809 -128.68002 259.69851 37.761781 -683.50036 -524.19809 0 975000 -524.20048 -524.20048 1.2725936 -2.3432593 -38.793567 44.954607 -524.20048 0 975100 -524.20075 -524.20075 0.24603721 0.73625583 6.8201648 -6.818309 -524.20075 0 975200 -524.20076 -524.20076 3.8666003 7.5512337 0.58309536 3.465472 -524.20076 0 975300 -524.20076 -524.20076 -0.28300661 -1.2791208 -0.69069609 1.120797 -524.20076 0 975400 -524.20076 -524.20076 0.0073299447 0.033912488 0.0039515713 -0.015874225 -524.20076 0 975500 -524.20076 -524.20076 0.010361413 0.045483683 -0.035049176 0.020649732 -524.20076 0 975533 -524.20076 -524.20076 -0.0026055879 0.021578421 -0.022043485 -0.0073516988 -524.20076 0 Loop time of 0.500983 on 1 procs for 568 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.198094008 -524.200760059 -524.200760059 Force two-norm initial, final = 0.620782 2.99097e-05 Force max component initial, final = 0.543875 1.75362e-05 Final line search alpha, max atom move = 1 1.75362e-05 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41571 | 0.41571 | 0.41571 | 0.0 | 82.98 Neigh | 0.032519 | 0.032519 | 0.032519 | 0.0 | 6.49 Comm | 0.014604 | 0.014604 | 0.014604 | 0.0 | 2.91 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.08 Other | | 0.03768 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 975533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975533 -524.30028 -524.30028 -225.86603 224.58452 -49.663227 -852.51937 -524.30028 0 975600 -524.3038 -524.3038 4.8129292 -77.321975 66.307079 25.453684 -524.3038 0 975700 -524.30386 -524.30386 8.3048166 14.209029 8.4307594 2.2746615 -524.30386 0 975800 -524.30386 -524.30386 -1.008023 4.0078077 -2.9364775 -4.0953991 -524.30386 0 975900 -524.30386 -524.30386 -0.39988185 -0.86024375 1.8715338 -2.2109356 -524.30386 0 976000 -524.30386 -524.30386 0.011283279 -0.062925886 0.012352344 0.084423378 -524.30386 0 976084 -524.30386 -524.30386 0.0060135195 0.0048348675 0.013923833 -0.00071814214 -524.30386 0 Loop time of 0.471066 on 1 procs for 551 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.300284565 -524.303863404 -524.303863404 Force two-norm initial, final = 0.745031 1.4236e-05 Force max component initial, final = 0.6782 1.10738e-05 Final line search alpha, max atom move = 1 1.10738e-05 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40015 | 0.40015 | 0.40015 | 0.0 | 84.95 Neigh | 0.020718 | 0.020718 | 0.020718 | 0.0 | 4.40 Comm | 0.013273 | 0.013273 | 0.013273 | 0.0 | 2.82 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.02 Modify | 0.00042939 | 0.00042939 | 0.00042939 | 0.0 | 0.09 Other | | 0.03642 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 976084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976084 -524.40777 -524.40777 -390.42513 15.272834 -149.79013 -1036.7581 -524.40777 0 976100 -524.41151 -524.41151 -34.872405 14.626844 -67.204096 -52.039964 -524.41151 0 976200 -524.41244 -524.41244 5.2039634 -6.4739188 14.228216 7.857593 -524.41244 0 976300 -524.41247 -524.41247 -3.2128772 -11.647182 2.9747273 -0.96617734 -524.41247 0 976400 -524.41247 -524.41247 5.0664257 7.2320408 1.0603777 6.9068586 -524.41247 0 976500 -524.41247 -524.41247 0.61508586 0.73062216 0.18145187 0.93318356 -524.41247 0 976600 -524.41247 -524.41247 0.019040136 0.010851541 0.027120312 0.019148555 -524.41247 0 976700 -524.41247 -524.41247 0.0012746959 -0.0023609298 0.0045477314 0.001637286 -524.41247 0 976800 -524.41247 -524.41247 -4.9402947e-05 -5.7878737e-05 -5.0323013e-05 -4.0007091e-05 -524.41247 0 976819 -524.41247 -524.41247 9.0088287e-07 8.5958548e-07 1.0030077e-06 8.4005538e-07 -524.41247 0 Loop time of 0.645015 on 1 procs for 735 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.407769758 -524.412472157 -524.412472157 Force two-norm initial, final = 0.880243 1.16915e-08 Force max component initial, final = 0.824521 2.46194e-09 Final line search alpha, max atom move = 1 2.46194e-09 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53287 | 0.53287 | 0.53287 | 0.0 | 82.61 Neigh | 0.043491 | 0.043491 | 0.043491 | 0.0 | 6.74 Comm | 0.019011 | 0.019011 | 0.019011 | 0.0 | 2.95 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.01 Modify | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.08 Other | | 0.04902 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 116 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 976819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976819 -524.51788 -524.51788 -457.84382 -16.909365 -127.16469 -1229.4574 -524.51788 0 976900 -524.52346 -524.52346 7.6248775 -3.9233489 38.925441 -12.12746 -524.52346 0 977000 -524.52364 -524.52364 0.58773784 0.50942412 1.5510136 -0.29722416 -524.52364 0 977100 -524.52365 -524.52365 -1.7100291 -1.9044659 -1.796445 -1.4291766 -524.52365 0 977200 -524.52365 -524.52365 0.016662751 0.32540909 -0.36317039 0.087749554 -524.52365 0 977300 -524.52365 -524.52365 -0.00092339299 0.0063053802 -0.0022453088 -0.0068302504 -524.52365 0 977323 -524.52365 -524.52365 0.00034232994 -0.0015769832 0.0020392533 0.00056471973 -524.52365 0 Loop time of 0.450953 on 1 procs for 504 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.517878653 -524.523646548 -524.523646548 Force two-norm initial, final = 1.02595 2.35945e-06 Force max component initial, final = 0.977373 1.62043e-06 Final line search alpha, max atom move = 1 1.62043e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36567 | 0.36567 | 0.36567 | 0.0 | 81.09 Neigh | 0.037498 | 0.037498 | 0.037498 | 0.0 | 8.32 Comm | 0.013657 | 0.013657 | 0.013657 | 0.0 | 3.03 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.02 Modify | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.07 Other | | 0.03372 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 100 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 : 977323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977323 -524.62603 -524.62603 -505.40625 -19.901259 -91.240548 -1405.077 -524.62603 0 977400 -524.63216 -524.63216 17.410167 -6.9671293 29.861934 29.335695 -524.63216 0 977500 -524.63224 -524.63224 -14.931884 -9.8246099 -19.754012 -15.217031 -524.63224 0 977600 -524.63224 -524.63224 0.20310807 1.7792156 0.7733308 -1.9432222 -524.63224 0 977700 -524.63224 -524.63224 0.29304833 1.7375296 -1.7376649 0.87928024 -524.63224 0 977800 -524.63224 -524.63224 0.48174486 0.40552627 0.71986423 0.31984408 -524.63224 0 977900 -524.63224 -524.63224 0.14340364 0.10009338 0.14692978 0.18318776 -524.63224 0 978000 -524.63224 -524.63224 0.038184928 -0.014121801 -0.057074105 0.18575069 -524.63224 0 978100 -524.63224 -524.63224 0.002734236 0.0019862713 0.0020606264 0.0041558103 -524.63224 0 978102 -524.63224 -524.63224 -0.0001869552 -0.0016054638 0.0022163942 -0.001171796 -524.63224 0 Loop time of 0.662451 on 1 procs for 779 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.626034355 -524.632240847 -524.632240847 Force two-norm initial, final = 1.15512 2.75251e-06 Force max component initial, final = 1.11649 1.76031e-06 Final line search alpha, max atom move = 1 1.76031e-06 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5623 | 0.5623 | 0.5623 | 0.0 | 84.88 Neigh | 0.028908 | 0.028908 | 0.028908 | 0.0 | 4.36 Comm | 0.01888 | 0.01888 | 0.01888 | 0.0 | 2.85 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.09 Other | | 0.0517 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 77 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 : 978102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978102 -524.72332 -524.72332 -413.19695 12.922986 -23.7965 -1228.7173 -524.72332 0 978200 -524.72755 -524.72755 10.863539 10.967171 23.635546 -2.0121006 -524.72755 0 978300 -524.72757 -524.72757 4.7613194 5.3189015 3.6884781 5.2765788 -524.72757 0 978400 -524.72757 -524.72757 1.0887806 1.067259 0.37629603 1.8227869 -524.72757 0 978500 -524.72757 -524.72757 -3.2795296 -2.9898085 -2.7735779 -4.0752024 -524.72757 0 978600 -524.72757 -524.72757 -0.0066097298 0.0044724409 -0.0092803807 -0.015021249 -524.72757 0 978700 -524.72757 -524.72757 0.0023368828 0.0039962326 0.0040419339 -0.001027518 -524.72757 0 978800 -524.72757 -524.72757 0.00072519831 0.00018721899 0.00073086402 0.0012575119 -524.72757 0 978806 -524.72757 -524.72757 2.7447282e-07 0.00016132071 -0.0003025353 0.00014203801 -524.72757 0 Loop time of 0.608785 on 1 procs for 704 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.723315064 -524.727570652 -524.727570652 Force two-norm initial, final = 1.0057 2.98418e-07 Force max component initial, final = 0.975881 2.40192e-07 Final line search alpha, max atom move = 1 2.40192e-07 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50785 | 0.50785 | 0.50785 | 0.0 | 83.42 Neigh | 0.034894 | 0.034894 | 0.034894 | 0.0 | 5.73 Comm | 0.017823 | 0.017823 | 0.017823 | 0.0 | 2.93 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.09 Other | | 0.04758 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 978806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978806 -524.795 -524.795 -280.50677 -8.3547089 43.32952 -876.49511 -524.795 0 978900 -524.79697 -524.79697 12.364422 31.947805 -2.0949619 7.2404226 -524.79697 0 979000 -524.79701 -524.79701 -1.2145304 -1.7919075 -0.75732411 -1.0943594 -524.79701 0 979100 -524.79701 -524.79701 0.013238689 0.028195594 -0.00094886238 0.012469336 -524.79701 0 979175 -524.79701 -524.79701 -0.00024306793 0.023137202 -0.022691798 -0.0011746083 -524.79701 0 Loop time of 0.332269 on 1 procs for 369 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.795002779 -524.797007907 -524.797007907 Force two-norm initial, final = 0.717501 2.94003e-05 Force max component initial, final = 0.695889 1.83641e-05 Final line search alpha, max atom move = 1 1.83641e-05 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26615 | 0.26615 | 0.26615 | 0.0 | 80.10 Neigh | 0.030478 | 0.030478 | 0.030478 | 0.0 | 9.17 Comm | 0.010404 | 0.010404 | 0.010404 | 0.0 | 3.13 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.01 Modify | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.09 Other | | 0.02492 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 979175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979175 -524.83101 -524.83101 -151.61656 -84.728248 108.05343 -478.17485 -524.83101 0 979200 -524.83148 -524.83148 7.3617562 8.9239849 10.765236 2.3960472 -524.83148 0 979300 -524.83154 -524.83154 5.2323053 0.24541103 8.4458422 7.0056628 -524.83154 0 979400 -524.83154 -524.83154 -0.054550392 0.042482392 -0.23549165 0.029358088 -524.83154 0 979500 -524.83154 -524.83154 -0.00044360661 0.0025750885 -0.0053927118 0.0014868035 -524.83154 0 979507 -524.83154 -524.83154 0.00055352063 0.00016790004 0.00074327713 0.00074938471 -524.83154 0 Loop time of 0.285062 on 1 procs for 332 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 = -524.831011082 -524.831541238 -524.831541238 Force two-norm initial, final = 0.404324 1.40766e-06 Force max component initial, final = 0.379561 5.94879e-07 Final line search alpha, max atom move = 1 5.94879e-07 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23959 | 0.23959 | 0.23959 | 0.0 | 84.05 Neigh | 0.014497 | 0.014497 | 0.014497 | 0.0 | 5.09 Comm | 0.0083649 | 0.0083649 | 0.0083649 | 0.0 | 2.93 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.02 Modify | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.08 Other | | 0.02233 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 979507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979507 -524.82757 -524.82757 -45.914645 -199.82616 153.81021 -91.727985 -524.82757 0 979600 -524.82759 -524.82759 0.75437074 1.5978256 0.63561002 0.02967661 -524.82759 0 979700 -524.82759 -524.82759 0.07506842 0.18053119 0.039234927 0.0054391396 -524.82759 0 979706 -524.82759 -524.82759 0.038106551 0.039048014 0.068199971 0.0070716689 -524.82759 0 Loop time of 0.165804 on 1 procs for 199 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 = -524.82756744 -524.82758891 -524.82758891 Force two-norm initial, final = 0.213153 8.03536e-05 Force max component initial, final = 0.158599 5.41232e-05 Final line search alpha, max atom move = 1 5.41232e-05 Iterations, force evaluations = 199 398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1441 | 0.1441 | 0.1441 | 0.0 | 86.91 Neigh | 0.0037506 | 0.0037506 | 0.0037506 | 0.0 | 2.26 Comm | 0.0045996 | 0.0045996 | 0.0045996 | 0.0 | 2.77 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.02 Modify | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.09 Other | | 0.01317 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 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 : 979706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979706 -524.78766 -524.78766 -8.491205 -371.76937 116.99807 229.29769 -524.78766 0 979800 -524.78792 -524.78792 -4.8465939 -4.4505277 -7.2223053 -2.8669488 -524.78792 0 979900 -524.78792 -524.78792 -4.0764987 -3.7333941 -4.4266064 -4.0694955 -524.78792 0 980000 -524.78792 -524.78792 -1.8323352 -2.0558301 -1.9351252 -1.5060505 -524.78792 0 980100 -524.78792 -524.78792 0.29483133 0.076855218 -0.38519104 1.1928298 -524.78792 0 980200 -524.78792 -524.78792 0.15542952 0.19478346 0.29906771 -0.027562628 -524.78792 0 980300 -524.78792 -524.78792 -0.018054335 0.0071055245 -0.013565594 -0.047702936 -524.78792 0 980400 -524.78792 -524.78792 -0.081887629 -0.19416122 -0.075793389 0.024291721 -524.78792 0 980500 -524.78792 -524.78792 -1.3410223e-05 -3.1434298e-05 -1.4077561e-07 -8.6555949e-06 -524.78792 0 980600 -524.78792 -524.78792 -9.1663152e-09 -4.4489474e-09 -6.5320104e-08 4.2270106e-08 -524.78792 0 980700 -524.78792 -524.78792 2.1135607e-08 5.005127e-08 4.4170713e-09 8.9384787e-09 -524.78792 0 980703 -524.78792 -524.78792 -3.3858915e-09 -5.2850354e-09 -3.218386e-10 -4.5508006e-09 -524.78792 0 Loop time of 0.819013 on 1 procs for 997 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.787658466 -524.787924549 -524.787924549 Force two-norm initial, final = 0.366455 7.24644e-12 Force max component initial, final = 0.295059 4.1953e-12 Final line search alpha, max atom move = 1 4.1953e-12 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72059 | 0.72059 | 0.72059 | 0.0 | 87.98 Neigh | 0.0098333 | 0.0098333 | 0.0098333 | 0.0 | 1.20 Comm | 0.021991 | 0.021991 | 0.021991 | 0.0 | 2.69 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.01 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.09 Other | | 0.06575 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 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 : 980703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980703 -524.71949 -524.71949 42.781887 -466.55957 86.327659 508.57757 -524.71949 0 980800 -524.72044 -524.72044 -2.8212487 -19.167736 6.9431036 3.760886 -524.72044 0 980900 -524.72044 -524.72044 -0.88574732 0.15103053 -1.7812394 -1.0270331 -524.72044 0 981000 -524.72044 -524.72044 -0.55612425 -1.6072356 0.60868998 -0.66982712 -524.72044 0 981100 -524.72044 -524.72044 0.045944387 0.061264676 0.34017432 -0.26360584 -524.72044 0 981200 -524.72044 -524.72044 0.0010630002 -0.0027844623 0.004602966 0.0013704968 -524.72044 0 981241 -524.72044 -524.72044 -0.0052853359 -0.010628096 0.0024670323 -0.0076949436 -524.72044 0 Loop time of 0.462006 on 1 procs for 538 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 = -524.719485585 -524.720443721 -524.720443721 Force two-norm initial, final = 0.568921 1.07323e-05 Force max component initial, final = 0.403644 8.43759e-06 Final line search alpha, max atom move = 1 8.43759e-06 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39076 | 0.39076 | 0.39076 | 0.0 | 84.58 Neigh | 0.02169 | 0.02169 | 0.02169 | 0.0 | 4.69 Comm | 0.013256 | 0.013256 | 0.013256 | 0.0 | 2.87 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.01 Modify | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.09 Other | | 0.03584 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 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 : 981241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981241 -524.63317 -524.63317 146.17841 -420.84492 109.2847 750.09545 -524.63317 0 981300 -524.63502 -524.63502 29.461498 56.726808 1.5436789 30.114009 -524.63502 0 981400 -524.6351 -524.6351 -1.840551 -5.0748697 -1.0001929 0.55340974 -524.6351 0 981500 -524.6351 -524.6351 -0.39586541 -0.28734665 -0.75487497 -0.14537461 -524.6351 0 981600 -524.6351 -524.6351 0.0013510853 -0.046995414 -0.33255653 0.3836052 -524.6351 0 981652 -524.6351 -524.6351 -0.0040015728 -0.0014126919 -0.006359238 -0.0042327887 -524.6351 0 Loop time of 0.364687 on 1 procs for 411 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 = -524.633172424 -524.635102501 -524.635102501 Force two-norm initial, final = 0.714736 1.94976e-05 Force max component initial, final = 0.595369 5.04792e-06 Final line search alpha, max atom move = 1 5.04792e-06 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29863 | 0.29863 | 0.29863 | 0.0 | 81.89 Neigh | 0.027685 | 0.027685 | 0.027685 | 0.0 | 7.59 Comm | 0.010806 | 0.010806 | 0.010806 | 0.0 | 2.96 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.01 Modify | 0.00029945 | 0.00029945 | 0.00029945 | 0.0 | 0.08 Other | | 0.02722 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 981652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981652 -524.70056 -524.70056 -371.40142 -161.58356 -80.292196 -872.32851 -524.70056 0 981700 -524.70263 -524.70263 15.720693 66.454824 -22.175718 2.8829738 -524.70263 0 981800 -524.70276 -524.70276 -7.463837 7.9090449 -20.509177 -9.7913788 -524.70276 0 981900 -524.70276 -524.70276 -0.16297541 0.59607554 -0.66926939 -0.41573238 -524.70276 0 982000 -524.70276 -524.70276 -0.37013018 -0.74625545 0.010001556 -0.37413666 -524.70276 0 982100 -524.70276 -524.70276 -0.097913743 -0.092727487 -0.12524866 -0.075765077 -524.70276 0 982124 -524.70276 -524.70276 -0.045173149 -0.072809775 -0.049911998 -0.012797675 -524.70276 0 Loop time of 0.426222 on 1 procs for 472 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 = -524.700556658 -524.702763305 -524.702763305 Force two-norm initial, final = 0.733287 7.35082e-05 Force max component initial, final = 0.692494 5.77837e-05 Final line search alpha, max atom move = 1 5.77837e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34434 | 0.34434 | 0.34434 | 0.0 | 80.79 Neigh | 0.036932 | 0.036932 | 0.036932 | 0.0 | 8.66 Comm | 0.012887 | 0.012887 | 0.012887 | 0.0 | 3.02 Output | 7.2479e-05 | 7.2479e-05 | 7.2479e-05 | 0.0 | 0.02 Modify | 0.00034761 | 0.00034761 | 0.00034761 | 0.0 | 0.08 Other | | 0.03164 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 96 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 982124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982124 -524.61442 -524.61442 240.92664 -302.85733 176.10808 849.52916 -524.61442 0 982200 -524.61675 -524.61675 27.966073 26.390343 37.758291 19.749585 -524.61675 0 982300 -524.61677 -524.61677 -0.23427244 -0.20564243 -0.67809101 0.18091611 -524.61677 0 982400 -524.61677 -524.61677 -0.019608635 -0.17257003 0.23153241 -0.11778828 -524.61677 0 982500 -524.61677 -524.61677 -0.01264595 -0.097120948 -0.010016306 0.069199404 -524.61677 0 982600 -524.61677 -524.61677 -0.012085842 -0.059678428 0.00021627461 0.023204628 -524.61677 0 982640 -524.61677 -524.61677 -0.00031857956 -0.0024260647 0.0003080598 0.0011622662 -524.61677 0 Loop time of 0.441639 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 = -524.614424309 -524.616769243 -524.616769243 Force two-norm initial, final = 0.759504 3.32302e-06 Force max component initial, final = 0.674207 1.92611e-06 Final line search alpha, max atom move = 1 1.92611e-06 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37448 | 0.37448 | 0.37448 | 0.0 | 84.79 Neigh | 0.020056 | 0.020056 | 0.020056 | 0.0 | 4.54 Comm | 0.012575 | 0.012575 | 0.012575 | 0.0 | 2.85 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.09 Other | | 0.03409 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 982640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982640 -524.52802 -524.52802 366.65611 -99.311382 210.72989 988.54982 -524.52802 0 982700 -524.53108 -524.53108 62.307701 -25.62076 116.83431 95.709556 -524.53108 0 982800 -524.53115 -524.53115 -1.6574289 3.5053435 -5.3571314 -3.1204988 -524.53115 0 982900 -524.53115 -524.53115 0.33204805 -0.26599136 0.35999735 0.90213817 -524.53115 0 983000 -524.53115 -524.53115 -0.00089094175 0.017507491 -0.017333889 -0.002846427 -524.53115 0 983043 -524.53115 -524.53115 0.0052925611 0.0038385151 0.0076161996 0.0044229687 -524.53115 0 Loop time of 0.353608 on 1 procs for 403 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 = -524.528017792 -524.531152689 -524.531152689 Force two-norm initial, final = 0.840778 1.08319e-05 Force max component initial, final = 0.784705 6.04741e-06 Final line search alpha, max atom move = 1 6.04741e-06 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29315 | 0.29315 | 0.29315 | 0.0 | 82.90 Neigh | 0.023116 | 0.023116 | 0.023116 | 0.0 | 6.54 Comm | 0.01029 | 0.01029 | 0.01029 | 0.0 | 2.91 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.01 Modify | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.08 Other | | 0.02671 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 983043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983043 -524.45167 -524.45167 401.83916 -11.52983 196.35063 1020.6967 -524.45167 0 983100 -524.45482 -524.45482 -8.6641645 -25.608759 -33.971373 33.587639 -524.45482 0 983200 -524.45492 -524.45492 -2.5669616 -8.4458613 -3.013285 3.7582616 -524.45492 0 983300 -524.45492 -524.45492 -0.35711214 0.67506426 1.0118513 -2.7582519 -524.45492 0 983400 -524.45492 -524.45492 0.00029032518 0.015520657 0.037161846 -0.051811528 -524.45492 0 983453 -524.45492 -524.45492 -0.010457298 0.0069498355 -0.0042557964 -0.034065932 -524.45492 0 Loop time of 0.374906 on 1 procs for 410 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 = -524.451666959 -524.454918762 -524.454918762 Force two-norm initial, final = 0.857783 3.34379e-05 Force max component initial, final = 0.810484 2.70493e-05 Final line search alpha, max atom move = 1 2.70493e-05 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2995 | 0.2995 | 0.2995 | 0.0 | 79.89 Neigh | 0.035536 | 0.035536 | 0.035536 | 0.0 | 9.48 Comm | 0.011615 | 0.011615 | 0.011615 | 0.0 | 3.10 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.01 Modify | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.08 Other | | 0.0279 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 90 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 983453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983453 -524.38879 -524.38879 367.75144 -13.432125 148.21477 968.47169 -524.38879 0 983500 -524.39144 -524.39144 -37.890799 2.9066628 -94.420799 -22.158262 -524.39144 0 983600 -524.39161 -524.39161 -0.014799749 1.416534 -0.92847972 -0.53245353 -524.39161 0 983700 -524.39161 -524.39161 0.020661978 0.20970113 -1.8137366 1.6660214 -524.39161 0 983800 -524.39161 -524.39161 0.5254343 0.35520421 0.73879605 0.48230264 -524.39161 0 983900 -524.39161 -524.39161 0.022747134 0.027232707 0.3456431 -0.30463441 -524.39161 0 984000 -524.39161 -524.39161 0.050015633 0.026290938 0.043501968 0.080253994 -524.39161 0 984100 -524.39161 -524.39161 0.031066876 -0.12152372 0.098168821 0.11655552 -524.39161 0 984200 -524.39161 -524.39161 -0.00047564644 0.00044555377 0.00083606379 -0.0027085569 -524.39161 0 984300 -524.39161 -524.39161 -1.0773111e-06 -2.0799258e-06 -1.3279621e-07 -1.0192114e-06 -524.39161 0 984304 -524.39161 -524.39161 3.8732149e-07 5.4778833e-07 5.4154414e-07 7.2632015e-08 -524.39161 0 Loop time of 0.722486 on 1 procs for 851 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.388791284 -524.391607186 -524.391607186 Force two-norm initial, final = 0.804925 8.99005e-10 Force max component initial, final = 0.769289 4.35289e-10 Final line search alpha, max atom move = 1 4.35289e-10 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62038 | 0.62038 | 0.62038 | 0.0 | 85.87 Neigh | 0.024088 | 0.024088 | 0.024088 | 0.0 | 3.33 Comm | 0.020198 | 0.020198 | 0.020198 | 0.0 | 2.80 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.02 Modify | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.08 Other | | 0.05714 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 984304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984304 -524.34286 -524.34286 412.80844 191.91987 132.27882 914.22663 -524.34286 0 984400 -524.34517 -524.34517 1.5331148 4.5357499 0.84771147 -0.78411705 -524.34517 0 984500 -524.34519 -524.34519 -1.196401 -1.7660522 -1.6153234 -0.20782755 -524.34519 0 984600 -524.34519 -524.34519 0.21868316 0.089577167 0.38358184 0.18289047 -524.34519 0 984700 -524.34519 -524.34519 -0.074581076 -0.099575595 -0.11503099 -0.0091366458 -524.34519 0 984800 -524.34519 -524.34519 -0.00022348298 -0.00095455885 0.001563572 -0.0012794621 -524.34519 0 984809 -524.34519 -524.34519 0.0080544697 0.0097788882 0.012064929 0.0023195922 -524.34519 0 Loop time of 0.440077 on 1 procs for 505 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.342863762 -524.345186219 -524.345186219 Force two-norm initial, final = 0.771138 1.25331e-05 Force max component initial, final = 0.726454 9.5907e-06 Final line search alpha, max atom move = 1 9.5907e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36718 | 0.36718 | 0.36718 | 0.0 | 83.44 Neigh | 0.026176 | 0.026176 | 0.026176 | 0.0 | 5.95 Comm | 0.012696 | 0.012696 | 0.012696 | 0.0 | 2.88 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.01 Modify | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.09 Other | | 0.03358 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 68 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 984809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984809 -524.31593 -524.31593 316.76318 150.95649 92.353786 706.97927 -524.31593 0 984900 -524.31724 -524.31724 33.615018 16.790061 2.4918687 81.563124 -524.31724 0 985000 -524.31726 -524.31726 -0.27850511 -0.063620812 1.187949 -1.9598435 -524.31726 0 985100 -524.31726 -524.31726 -0.08989412 -0.19103179 -0.092563992 0.013913423 -524.31726 0 985200 -524.31726 -524.31726 -0.016726167 -0.014148711 -0.01188775 -0.024142039 -524.31726 0 985217 -524.31726 -524.31726 0.00014020847 -0.0023760124 0.0024305526 0.0003660852 -524.31726 0 Loop time of 0.36186 on 1 procs for 408 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.315926311 -524.317257438 -524.317257438 Force two-norm initial, final = 0.593312 3.36451e-06 Force max component initial, final = 0.561966 1.93263e-06 Final line search alpha, max atom move = 1 1.93263e-06 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29679 | 0.29679 | 0.29679 | 0.0 | 82.02 Neigh | 0.026881 | 0.026881 | 0.026881 | 0.0 | 7.43 Comm | 0.010731 | 0.010731 | 0.010731 | 0.0 | 2.97 Output | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.02 Modify | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.09 Other | | 0.02709 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 985217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985217 -524.30255 -524.30255 133.82995 -40.732383 37.834864 404.38737 -524.30255 0 985300 -524.30291 -524.30291 -6.6866402 -3.2176728 -5.7083993 -11.133849 -524.30291 0 985400 -524.30291 -524.30291 -1.1544359 -1.9552467 -1.6767718 0.168711 -524.30291 0 985500 -524.30291 -524.30291 -2.0720766 -1.4453635 -3.1247907 -1.6460756 -524.30291 0 985600 -524.30291 -524.30291 0.058177432 -0.070158352 0.090667865 0.15402278 -524.30291 0 985700 -524.30291 -524.30291 -0.0015601774 -0.0048370357 0.00033923158 -0.00018272791 -524.30291 0 985796 -524.30291 -524.30291 -9.2143479e-07 -7.36135e-06 4.058995e-06 5.380506e-07 -524.30291 0 Loop time of 0.493065 on 1 procs for 579 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 = -524.302545144 -524.302909756 -524.302909756 Force two-norm initial, final = 0.330397 7.34479e-09 Force max component initial, final = 0.321535 5.854e-09 Final line search alpha, max atom move = 1 5.854e-09 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42331 | 0.42331 | 0.42331 | 0.0 | 85.85 Neigh | 0.016955 | 0.016955 | 0.016955 | 0.0 | 3.44 Comm | 0.01376 | 0.01376 | 0.01376 | 0.0 | 2.79 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.01 Modify | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.09 Other | | 0.03853 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 985796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985796 -524.29966 -524.29966 73.942092 21.974489 0.37495774 199.47683 -524.29966 0 985800 -524.29967 -524.29967 -42.046495 -94.63398 -69.976937 38.471431 -524.29967 0 985900 -524.29972 -524.29972 2.315901 1.4214133 4.1928626 1.333427 -524.29972 0 986000 -524.29972 -524.29972 0.62159716 1.0321677 1.3805707 -0.54794686 -524.29972 0 986100 -524.29972 -524.29972 0.11336438 -0.020722889 0.45711949 -0.096303458 -524.29972 0 986200 -524.29972 -524.29972 -0.0032591731 0.013151578 -0.029638959 0.0067098624 -524.29972 0 986257 -524.29972 -524.29972 -4.8908736e-05 0.00022510212 -0.00017631376 -0.00019551457 -524.29972 0 Loop time of 0.386524 on 1 procs for 461 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 = -524.299660373 -524.299721293 -524.299721293 Force two-norm initial, final = 0.160692 1.32527e-06 Force max component initial, final = 0.158627 4.6726e-07 Final line search alpha, max atom move = 1 4.6726e-07 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33928 | 0.33928 | 0.33928 | 0.0 | 87.78 Neigh | 0.0061669 | 0.0061669 | 0.0061669 | 0.0 | 1.60 Comm | 0.01027 | 0.01027 | 0.01027 | 0.0 | 2.66 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.02 Modify | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.09 Other | | 0.03041 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 986257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986257 -524.30743 -524.30743 40.025567 92.091877 -29.503749 57.488572 -524.30743 0 986300 -524.30746 -524.30746 -3.8607431 -1.8083941 -4.5770453 -5.1967899 -524.30746 0 986400 -524.30746 -524.30746 0.020373152 -0.16808584 -0.090426933 0.31963223 -524.30746 0 986444 -524.30746 -524.30746 0.0010592198 -0.0098004911 -0.012891352 0.025869503 -524.30746 0 Loop time of 0.155105 on 1 procs for 187 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 = -524.307430202 -524.30745906 -524.30745906 Force two-norm initial, final = 0.0946817 2.55358e-05 Force max component initial, final = 0.0732374 2.05731e-05 Final line search alpha, max atom move = 1 2.05731e-05 Iterations, force evaluations = 187 374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13775 | 0.13775 | 0.13775 | 0.0 | 88.81 Neigh | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.50 Comm | 0.0040958 | 0.0040958 | 0.0040958 | 0.0 | 2.64 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.01 Modify | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.08 Other | | 0.01233 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 986444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986444 -524.32711 -524.32711 -74.582683 -51.741765 -59.410301 -112.59598 -524.32711 0 986500 -524.32737 -524.32737 5.2707451 3.7769384 5.4958102 6.5394869 -524.32737 0 986600 -524.32737 -524.32737 -0.37629944 -0.51782701 -1.9872192 1.3761479 -524.32737 0 986700 -524.32737 -524.32737 -0.25166356 -0.085330233 -0.24474776 -0.42491269 -524.32737 0 986800 -524.32737 -524.32737 0.0027992004 0.0066673672 -0.017269296 0.01899953 -524.32737 0 986898 -524.32737 -524.32737 0.0008456951 0.0012519569 0.00080677396 0.0004783545 -524.32737 0 Loop time of 0.391475 on 1 procs for 454 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.32711022 -524.327370049 -524.327370049 Force two-norm initial, final = 0.13641 1.24521e-06 Force max component initial, final = 0.0895451 9.95595e-07 Final line search alpha, max atom move = 1 9.95595e-07 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33659 | 0.33659 | 0.33659 | 0.0 | 85.98 Neigh | 0.013108 | 0.013108 | 0.013108 | 0.0 | 3.35 Comm | 0.010811 | 0.010811 | 0.010811 | 0.0 | 2.76 Output | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.01 Modify | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.09 Other | | 0.03055 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 986898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986898 -524.36255 -524.36255 -167.77301 -152.16999 -84.973153 -266.17588 -524.36255 0 986900 -524.36259 -524.36259 -61.372819 -118.01809 -274.71688 208.61652 -524.36259 0 987000 -524.3633 -524.3633 1.8929417 1.4850917 -1.6461832 5.8399165 -524.3633 0 987100 -524.3633 -524.3633 -0.0067562554 -0.08991959 0.054683684 0.01496714 -524.3633 0 987171 -524.3633 -524.3633 0.0054092557 0.01653093 0.017032679 -0.017335841 -524.3633 0 Loop time of 0.241055 on 1 procs for 273 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 = -524.362549844 -524.363301981 -524.363301981 Force two-norm initial, final = 0.283555 4.28091e-05 Force max component initial, final = 0.211666 1.37849e-05 Final line search alpha, max atom move = 1 1.37849e-05 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20141 | 0.20141 | 0.20141 | 0.0 | 83.56 Neigh | 0.014053 | 0.014053 | 0.014053 | 0.0 | 5.83 Comm | 0.0069258 | 0.0069258 | 0.0069258 | 0.0 | 2.87 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.01 Modify | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.09 Other | | 0.01842 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 987171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987171 -524.41317 -524.41317 -127.73318 25.01906 -88.31282 -319.90577 -524.41317 0 987200 -524.41408 -524.41408 46.528221 -15.172939 135.64978 19.10782 -524.41408 0 987300 -524.41421 -524.41421 -5.1612856 -22.357393 2.0017152 4.8718212 -524.41421 0 987400 -524.41422 -524.41422 1.1245855 -0.14532072 3.6859422 -0.1668651 -524.41422 0 987500 -524.41422 -524.41422 -0.94965303 1.1014559 -0.72314549 -3.2272695 -524.41422 0 987600 -524.41422 -524.41422 -0.29726379 -0.28942955 -0.5893385 -0.013023315 -524.41422 0 987648 -524.41422 -524.41422 -0.0039942831 -0.00010480947 0.0032147721 -0.015092812 -524.41422 0 Loop time of 0.441424 on 1 procs for 477 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 = -524.413165484 -524.414220075 -524.414220075 Force two-norm initial, final = 0.303469 2.88745e-05 Force max component initial, final = 0.254347 1.19996e-05 Final line search alpha, max atom move = 1 1.19996e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35134 | 0.35134 | 0.35134 | 0.0 | 79.59 Neigh | 0.043781 | 0.043781 | 0.043781 | 0.0 | 9.92 Comm | 0.013603 | 0.013603 | 0.013603 | 0.0 | 3.08 Output | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.01 Modify | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 0.08 Other | | 0.03228 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 112 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 : 987648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987648 -524.475 -524.475 -140.85239 75.284574 -110.55807 -387.28366 -524.475 0 987700 -524.47634 -524.47634 -45.861954 10.073415 -92.268218 -55.391058 -524.47634 0 987800 -524.47643 -524.47643 -1.3274669 -2.3641403 0.6501625 -2.268423 -524.47643 0 987900 -524.47643 -524.47643 -2.8923958 -4.8165283 -2.1615717 -1.6990874 -524.47643 0 988000 -524.47643 -524.47643 0.0075284858 -0.010014734 0.083371089 -0.050770898 -524.47643 0 988100 -524.47643 -524.47643 0.0020084929 0.00018771079 0.0005024599 0.0053353079 -524.47643 0 988116 -524.47643 -524.47643 0.0014683015 0.00087084979 0.0018382936 0.0016957612 -524.47643 0 Loop time of 0.435011 on 1 procs for 468 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.474996233 -524.476433551 -524.476433551 Force two-norm initial, final = 0.367182 3.23193e-06 Force max component initial, final = 0.307857 1.46101e-06 Final line search alpha, max atom move = 1 1.46101e-06 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34615 | 0.34615 | 0.34615 | 0.0 | 79.57 Neigh | 0.043409 | 0.043409 | 0.043409 | 0.0 | 9.98 Comm | 0.013259 | 0.013259 | 0.013259 | 0.0 | 3.05 Output | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.02 Modify | 0.00038028 | 0.00038028 | 0.00038028 | 0.0 | 0.09 Other | | 0.03174 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 110 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 988116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988116 -524.5462 -524.5462 -184.40465 63.906484 -148.24611 -468.87432 -524.5462 0 988200 -524.54784 -524.54784 -1.2992916 -0.1642591 -2.8037854 -0.92983032 -524.54784 0 988300 -524.54785 -524.54785 -0.21887557 2.0329151 -1.9554191 -0.73412279 -524.54785 0 988400 -524.54785 -524.54785 0.028211762 0.14692742 -0.055657969 -0.00663416 -524.54785 0 988471 -524.54785 -524.54785 -0.052706472 -0.053630151 -0.054128902 -0.050360363 -524.54785 0 Loop time of 0.317989 on 1 procs for 355 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 = -524.546200448 -524.547852093 -524.547852093 Force two-norm initial, final = 0.434629 7.28393e-05 Force max component initial, final = 0.372633 4.30111e-05 Final line search alpha, max atom move = 1 4.30111e-05 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26077 | 0.26077 | 0.26077 | 0.0 | 82.00 Neigh | 0.023957 | 0.023957 | 0.023957 | 0.0 | 7.53 Comm | 0.0094149 | 0.0094149 | 0.0094149 | 0.0 | 2.96 Output | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.01 Modify | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.08 Other | | 0.02355 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 62 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 988471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988471 -524.62065 -524.62065 -121.09651 223.26465 -123.08946 -463.46472 -524.62065 0 988500 -524.62189 -524.62189 55.727396 68.702666 19.208594 79.270928 -524.62189 0 988600 -524.62205 -524.62205 5.2236955 -8.1265844 27.12334 -3.3256693 -524.62205 0 988700 -524.62206 -524.62206 -0.35627534 -0.17722968 -0.69980711 -0.19178924 -524.62206 0 988800 -524.62206 -524.62206 0.10718725 0.1349722 0.10322456 0.083364983 -524.62206 0 988845 -524.62206 -524.62206 -0.013426132 -0.0040922298 -0.0014941638 -0.034692001 -524.62206 0 Loop time of 0.341211 on 1 procs for 374 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 = -524.620650134 -524.622056601 -524.622056601 Force two-norm initial, final = 0.452561 2.78868e-05 Force max component initial, final = 0.368258 2.75671e-05 Final line search alpha, max atom move = 1 2.75671e-05 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27544 | 0.27544 | 0.27544 | 0.0 | 80.72 Neigh | 0.030232 | 0.030232 | 0.030232 | 0.0 | 8.86 Comm | 0.010257 | 0.010257 | 0.010257 | 0.0 | 3.01 Output | 6.0558e-05 | 6.0558e-05 | 6.0558e-05 | 0.0 | 0.02 Modify | 0.00029659 | 0.00029659 | 0.00029659 | 0.0 | 0.09 Other | | 0.02493 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 988845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988845 -524.68869 -524.68869 -72.648984 349.65289 -72.609707 -494.99013 -524.68869 0 988900 -524.6898 -524.6898 -48.512189 -137.203 -75.051502 66.717938 -524.6898 0 989000 -524.68988 -524.68988 1.1250002 -0.87792389 3.5258176 0.72710679 -524.68988 0 989100 -524.68988 -524.68988 0.31579535 0.14831069 0.28319754 0.51587781 -524.68988 0 989200 -524.68988 -524.68988 0.54291184 0.67278698 0.48481878 0.47112978 -524.68988 0 989300 -524.68988 -524.68988 -0.043458195 -0.089012177 -0.069489595 0.028127187 -524.68988 0 989400 -524.68988 -524.68988 -0.035595288 -0.016959105 -0.066501761 -0.023324996 -524.68988 0 989500 -524.68988 -524.68988 -0.024235484 -0.044322847 -0.00713362 -0.021249985 -524.68988 0 989559 -524.68988 -524.68988 -6.9659709e-05 -0.00047233061 -0.00055366614 0.00081701762 -524.68988 0 Loop time of 0.601713 on 1 procs for 714 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.688693979 -524.689878844 -524.689878844 Force two-norm initial, final = 0.504632 2.62069e-06 Force max component initial, final = 0.393244 6.49152e-07 Final line search alpha, max atom move = 1 6.49152e-07 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52569 | 0.52569 | 0.52569 | 0.0 | 87.37 Neigh | 0.012221 | 0.012221 | 0.012221 | 0.0 | 2.03 Comm | 0.016165 | 0.016165 | 0.016165 | 0.0 | 2.69 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 0.08 Other | | 0.04705 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 989559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989559 -524.74265 -524.74265 -107.78488 347.05338 -51.108848 -619.29916 -524.74265 0 989600 -524.74367 -524.74367 -37.96969 -83.844389 -51.478876 21.414194 -524.74367 0 989700 -524.74379 -524.74379 11.542042 15.569233 10.732124 8.3247679 -524.74379 0 989800 -524.74379 -524.74379 2.8492039 1.4936618 4.2385878 2.8153622 -524.74379 0 989900 -524.74379 -524.74379 1.162795 0.881732 0.16140947 2.4452434 -524.74379 0 990000 -524.74379 -524.74379 0.245962 0.5300249 -0.01950984 0.22737095 -524.74379 0 990100 -524.74379 -524.74379 0.010270611 -0.095608667 0.051697337 0.074723165 -524.74379 0 990200 -524.74379 -524.74379 -0.00065728607 -0.0020793003 -0.0014542784 0.0015617205 -524.74379 0 990231 -524.74379 -524.74379 0.008873317 0.017528093 0.000732706 0.0083591517 -524.74379 0 Loop time of 0.579163 on 1 procs for 672 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 = -524.742646529 -524.743794863 -524.743794863 Force two-norm initial, final = 0.576143 1.54905e-05 Force max component initial, final = 0.491934 1.39184e-05 Final line search alpha, max atom move = 1 1.39184e-05 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49686 | 0.49686 | 0.49686 | 0.0 | 85.79 Neigh | 0.021004 | 0.021004 | 0.021004 | 0.0 | 3.63 Comm | 0.015946 | 0.015946 | 0.015946 | 0.0 | 2.75 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.10 Other | | 0.0447 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 55 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 : 990231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990231 -524.77602 -524.77602 -109.03081 280.75267 -68.488132 -539.35697 -524.77602 0 990300 -524.77664 -524.77664 -16.511842 -1.575085 -22.894705 -25.065735 -524.77664 0 990400 -524.77666 -524.77666 -0.18714416 -0.095683521 0.20469237 -0.67044133 -524.77666 0 990500 -524.77666 -524.77666 -0.008343844 -0.0042206366 -0.01668097 -0.004129925 -524.77666 0 990600 -524.77666 -524.77666 -1.9297031e-05 3.6305476e-06 1.0013311e-05 -7.1534951e-05 -524.77666 0 990700 -524.77666 -524.77666 3.8542276e-06 3.4442288e-06 2.4756458e-06 5.6428082e-06 -524.77666 0 990762 -524.77666 -524.77666 -2.5441139e-09 -2.1790009e-08 3.0565665e-08 -1.6407998e-08 -524.77666 0 Loop time of 0.463401 on 1 procs for 531 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 = -524.776020446 -524.776664856 -524.776664856 Force two-norm initial, final = 0.490552 3.3979e-11 Force max component initial, final = 0.428364 2.42733e-11 Final line search alpha, max atom move = 1 2.42733e-11 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39185 | 0.39185 | 0.39185 | 0.0 | 84.56 Neigh | 0.022929 | 0.022929 | 0.022929 | 0.0 | 4.95 Comm | 0.012984 | 0.012984 | 0.012984 | 0.0 | 2.80 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01 Modify | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.08 Other | | 0.0352 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 990762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990762 -524.78043 -524.78043 -83.287723 140.87522 -124.11126 -266.62713 -524.78043 0 990800 -524.78051 -524.78051 -12.365402 -25.963863 14.846093 -25.978436 -524.78051 0 990900 -524.78054 -524.78054 1.7840952 0.93172533 0.48819009 3.9323702 -524.78054 0 991000 -524.78054 -524.78054 -0.25801423 -0.57057388 -0.28734346 0.083874655 -524.78054 0 991100 -524.78054 -524.78054 -0.056194266 -0.25828871 -0.045518598 0.13522451 -524.78054 0 991153 -524.78054 -524.78054 0.0035241676 0.0036491871 0.0034520726 0.0034712432 -524.78054 0 Loop time of 0.349839 on 1 procs for 391 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 = -524.780429156 -524.780538792 -524.780538792 Force two-norm initial, final = 0.260254 4.87253e-06 Force max component initial, final = 0.21173 2.89738e-06 Final line search alpha, max atom move = 1 2.89738e-06 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28963 | 0.28963 | 0.28963 | 0.0 | 82.79 Neigh | 0.023203 | 0.023203 | 0.023203 | 0.0 | 6.63 Comm | 0.010263 | 0.010263 | 0.010263 | 0.0 | 2.93 Output | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.01 Modify | 0.00030947 | 0.00030947 | 0.00030947 | 0.0 | 0.09 Other | | 0.02638 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 991153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991153 -524.75003 -524.75003 0.70866166 19.844435 -120.19621 102.47776 -524.75003 0 991200 -524.75029 -524.75029 3.7855623 6.5218333 -9.6933465 14.5282 -524.75029 0 991300 -524.75029 -524.75029 0.53445479 0.75158745 0.38007163 0.47170528 -524.75029 0 991400 -524.75029 -524.75029 -0.0034300274 -0.073147614 0.10019494 -0.037337407 -524.75029 0 991500 -524.75029 -524.75029 -0.054375886 -0.053405645 -0.090040893 -0.019681121 -524.75029 0 991595 -524.75029 -524.75029 -0.00027662207 -0.004826984 0.0049200068 -0.00092288901 -524.75029 0 Loop time of 0.373928 on 1 procs for 442 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 = -524.750031108 -524.750289573 -524.750289573 Force two-norm initial, final = 0.15361 5.66345e-06 Force max component initial, final = 0.0954419 3.90699e-06 Final line search alpha, max atom move = 1 3.90699e-06 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32691 | 0.32691 | 0.32691 | 0.0 | 87.43 Neigh | 0.0070097 | 0.0070097 | 0.0070097 | 0.0 | 1.87 Comm | 0.010003 | 0.010003 | 0.010003 | 0.0 | 2.68 Output | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.01 Modify | 0.00031757 | 0.00031757 | 0.00031757 | 0.0 | 0.08 Other | | 0.02964 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 991595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991595 -524.68583 -524.68583 115.86887 -61.797046 -62.594089 471.99774 -524.68583 0 991600 -524.68671 -524.68671 -13.517911 0.3179488 -2.4049455 -38.466737 -524.68671 0 991700 -524.68714 -524.68714 1.853694 -13.125829 20.910562 -2.2236514 -524.68714 0 991800 -524.68714 -524.68714 -0.02909855 -0.94117991 0.47521378 0.37867048 -524.68714 0 991900 -524.68714 -524.68714 -0.64676591 0.014324617 -0.46622607 -1.4883963 -524.68714 0 992000 -524.68714 -524.68714 0.87644762 1.2960702 0.8137626 0.51951008 -524.68714 0 992100 -524.68714 -524.68714 0.11654863 0.1624636 0.13378045 0.053401836 -524.68714 0 992124 -524.68714 -524.68714 0.0035194897 0.0087211283 -0.0085029325 0.010340273 -524.68714 0 Loop time of 0.467551 on 1 procs for 529 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 = -524.685832297 -524.687138048 -524.687138048 Force two-norm initial, final = 0.416895 1.3285e-05 Force max component initial, final = 0.3748 8.21024e-06 Final line search alpha, max atom move = 1 8.21024e-06 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39099 | 0.39099 | 0.39099 | 0.0 | 83.62 Neigh | 0.027647 | 0.027647 | 0.027647 | 0.0 | 5.91 Comm | 0.013376 | 0.013376 | 0.013376 | 0.0 | 2.86 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.03 Modify | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.09 Other | | 0.03501 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 992124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992124 -524.59467 -524.59467 218.69519 -114.60076 3.1073671 767.57895 -524.59467 0 992200 -524.59751 -524.59751 25.770756 47.810248 22.874387 6.6276315 -524.59751 0 992300 -524.59753 -524.59753 0.27860815 -2.3659029 -0.36990096 3.5716283 -524.59753 0 992400 -524.59753 -524.59753 -0.92563125 -2.4979797 0.0066866423 -0.28560069 -524.59753 0 992500 -524.59753 -524.59753 -0.041514739 -0.14831127 -0.067027221 0.090794274 -524.59753 0 992521 -524.59753 -524.59753 -0.0046178745 -0.070519706 -0.008264358 0.06493044 -524.59753 0 Loop time of 0.35795 on 1 procs for 397 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 = -524.594668006 -524.597530657 -524.597530657 Force two-norm initial, final = 0.660804 9.34795e-05 Force max component initial, final = 0.609599 5.60264e-05 Final line search alpha, max atom move = 1 5.60264e-05 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29752 | 0.29752 | 0.29752 | 0.0 | 83.12 Neigh | 0.023102 | 0.023102 | 0.023102 | 0.0 | 6.45 Comm | 0.01025 | 0.01025 | 0.01025 | 0.0 | 2.86 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.01 Modify | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.09 Other | | 0.02671 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 992521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992521 -524.48683 -524.48683 318.28511 -104.87506 72.031781 987.69862 -524.48683 0 992600 -524.49113 -524.49113 32.552501 27.929005 76.955747 -7.2272488 -524.49113 0 992700 -524.49127 -524.49127 0.29575508 -4.2941751 4.2570509 0.92438945 -524.49127 0 992800 -524.49127 -524.49127 0.23436419 2.3885973 -3.727384 2.0418792 -524.49127 0 992900 -524.49127 -524.49127 -1.5651997 -1.7243479 -1.3817451 -1.5895061 -524.49127 0 993000 -524.49127 -524.49127 -0.27250581 -0.1710685 -0.31450468 -0.33194426 -524.49127 0 993100 -524.49127 -524.49127 -0.035997972 0.18911601 -0.38518325 0.088073327 -524.49127 0 993170 -524.49127 -524.49127 -0.090448532 -0.1361798 -0.050642808 -0.084522987 -524.49127 0 Loop time of 0.588378 on 1 procs for 649 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.486832987 -524.491272542 -524.491272542 Force two-norm initial, final = 0.842598 0.000138865 Force max component initial, final = 0.784608 0.000108231 Final line search alpha, max atom move = 1 0.000108231 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48049 | 0.48049 | 0.48049 | 0.0 | 81.66 Neigh | 0.04688 | 0.04688 | 0.04688 | 0.0 | 7.97 Comm | 0.017346 | 0.017346 | 0.017346 | 0.0 | 2.95 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.01 Modify | 0.00047255 | 0.00047255 | 0.00047255 | 0.0 | 0.08 Other | | 0.04312 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 122 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 : 993170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993170 -524.37378 -524.37378 400.28798 -41.535905 128.29422 1114.1056 -524.37378 0 993200 -524.37858 -524.37858 -49.453912 -86.055331 -78.374915 16.068512 -524.37858 0 993300 -524.37907 -524.37907 6.915325 8.1043125 10.035018 2.6066442 -524.37907 0 993400 -524.37909 -524.37909 -0.50555644 4.2417222 -1.8021269 -3.9562646 -524.37909 0 993500 -524.37909 -524.37909 -1.6511869 -4.1937358 -1.4796107 0.71978588 -524.37909 0 993600 -524.37909 -524.37909 0.018114179 0.01500068 0.024651647 0.014690209 -524.37909 0 993700 -524.37909 -524.37909 -7.504655e-05 0.00048984586 -0.00038455355 -0.00033043196 -524.37909 0 993800 -524.37909 -524.37909 -0.00013471691 -9.8422992e-05 -0.00032443245 1.8704726e-05 -524.37909 0 993900 -524.37909 -524.37909 4.4789369e-07 4.0136154e-06 -9.7005217e-06 7.0305873e-06 -524.37909 0 993934 -524.37909 -524.37909 -5.6389771e-07 -3.4097298e-07 -2.5952536e-07 -1.0911948e-06 -524.37909 0 Loop time of 0.672689 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 = -524.373784175 -524.379092002 -524.379092002 Force two-norm initial, final = 0.947275 9.49846e-10 Force max component initial, final = 0.885333 8.6707e-10 Final line search alpha, max atom move = 1 8.6707e-10 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5621 | 0.5621 | 0.5621 | 0.0 | 83.56 Neigh | 0.039712 | 0.039712 | 0.039712 | 0.0 | 5.90 Comm | 0.019296 | 0.019296 | 0.019296 | 0.0 | 2.87 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.01 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.09 Other | | 0.0509 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 103 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 : 993934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993934 -524.26411 -524.26411 381.27604 -58.644402 118.1456 1084.3269 -524.26411 0 994000 -524.26918 -524.26918 6.3042679 7.9079356 4.7663069 6.2385611 -524.26918 0 994100 -524.26928 -524.26928 2.0729161 -0.91501967 5.3259075 1.8078605 -524.26928 0 994200 -524.26928 -524.26928 0.68231245 -4.1678483 6.5442037 -0.32941805 -524.26928 0 994300 -524.26928 -524.26928 -0.012033613 0.12565196 -0.5119954 0.3502426 -524.26928 0 994400 -524.26928 -524.26928 0.011804231 0.028987192 0.025462032 -0.019036532 -524.26928 0 994500 -524.26928 -524.26928 -5.4886967e-05 0.00013174098 -0.00027056658 -2.5835303e-05 -524.26928 0 994503 -524.26928 -524.26928 6.4951116e-06 5.8708231e-05 7.0546212e-05 -0.00010976911 -524.26928 0 Loop time of 0.495501 on 1 procs for 569 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.264108221 -524.269282957 -524.269282957 Force two-norm initial, final = 0.924063 1.75027e-07 Force max component initial, final = 0.862006 8.72603e-08 Final line search alpha, max atom move = 1 8.72603e-08 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4185 | 0.4185 | 0.4185 | 0.0 | 84.46 Neigh | 0.024551 | 0.024551 | 0.024551 | 0.0 | 4.95 Comm | 0.014072 | 0.014072 | 0.014072 | 0.0 | 2.84 Output | 7.1526e-05 | 7.1526e-05 | 7.1526e-05 | 0.0 | 0.01 Modify | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.08 Other | | 0.03789 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 994503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994503 -524.16006 -524.16006 256.70643 -220.1646 47.502558 942.78133 -524.16006 0 994600 -524.1639 -524.1639 -16.299563 -13.218161 -42.606997 6.9264692 -524.1639 0 994700 -524.16394 -524.16394 -0.039310504 -0.62647938 0.23228235 0.27626552 -524.16394 0 994800 -524.16394 -524.16394 0.22265272 0.21583323 0.15523501 0.29688992 -524.16394 0 994900 -524.16394 -524.16394 -2.2993911e-05 4.5094663e-05 -7.1982447e-05 -4.2093948e-05 -524.16394 0 994925 -524.16394 -524.16394 -0.00012109508 -0.00013294983 -0.00011274058 -0.00011759481 -524.16394 0 Loop time of 0.382613 on 1 procs for 422 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 = -524.16005847 -524.16394397 -524.16394397 Force two-norm initial, final = 0.820286 1.68283e-07 Force max component initial, final = 0.749782 1.05775e-07 Final line search alpha, max atom move = 1 1.05775e-07 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31376 | 0.31376 | 0.31376 | 0.0 | 82.00 Neigh | 0.029093 | 0.029093 | 0.029093 | 0.0 | 7.60 Comm | 0.011204 | 0.011204 | 0.011204 | 0.0 | 2.93 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.08 Other | | 0.02821 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 994925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994925 -524.06253 -524.06253 198.68627 -211.82328 -26.640126 834.52222 -524.06253 0 995000 -524.06564 -524.06564 18.410438 58.955024 -25.703151 21.979442 -524.06564 0 995100 -524.06569 -524.06569 -0.019159612 0.60650686 -1.7586928 1.0947071 -524.06569 0 995200 -524.06569 -524.06569 -0.53820169 0.86274382 0.21318573 -2.6905346 -524.06569 0 995300 -524.06569 -524.06569 0.25899828 0.23418908 0.23700561 0.30580014 -524.06569 0 995400 -524.06569 -524.06569 0.16007576 0.13529898 0.14212831 0.20279999 -524.06569 0 995404 -524.06569 -524.06569 0.0069315413 0.010024554 0.005696659 0.0050734113 -524.06569 0 Loop time of 0.46889 on 1 procs for 479 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 = -524.062528615 -524.065688756 -524.065688756 Force two-norm initial, final = 0.729092 2.48629e-05 Force max component initial, final = 0.663873 7.97741e-06 Final line search alpha, max atom move = 1 7.97741e-06 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35623 | 0.35623 | 0.35623 | 0.0 | 75.97 Neigh | 0.029828 | 0.029828 | 0.029828 | 0.0 | 6.36 Comm | 0.012527 | 0.012527 | 0.012527 | 0.0 | 2.67 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00034666 | 0.00034666 | 0.00034666 | 0.0 | 0.07 Other | | 0.06989 | | | 14.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 995404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995404 -523.97812 -523.97812 192.27272 -81.034023 -85.232248 743.08442 -523.97812 0 995500 -523.98064 -523.98064 0.75869734 2.6617734 -8.2151704 7.829489 -523.98064 0 995600 -523.98064 -523.98064 -0.23192036 -1.0029094 1.6651293 -1.357981 -523.98064 0 995700 -523.98064 -523.98064 0.13066405 0.16823151 0.20670459 0.017056067 -523.98064 0 995786 -523.98064 -523.98064 0.0022074385 0.0023916438 0.0033698327 0.00086083909 -523.98064 0 Loop time of 0.344148 on 1 procs for 382 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.978121149 -523.980641207 -523.980641207 Force two-norm initial, final = 0.636639 5.98278e-06 Force max component initial, final = 0.591288 2.68225e-06 Final line search alpha, max atom move = 1 2.68225e-06 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28445 | 0.28445 | 0.28445 | 0.0 | 82.65 Neigh | 0.023528 | 0.023528 | 0.023528 | 0.0 | 6.84 Comm | 0.010066 | 0.010066 | 0.010066 | 0.0 | 2.92 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.01 Modify | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.08 Other | | 0.02578 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 995786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995786 -523.91266 -523.91266 219.82566 115.29508 -109.09464 653.27652 -523.91266 0 995800 -523.91418 -523.91418 -46.405979 14.105824 -62.415604 -90.908159 -523.91418 0 995900 -523.9146 -523.9146 -1.0660869 -19.618948 34.753515 -18.332827 -523.9146 0 996000 -523.9146 -523.9146 -0.18243759 -1.9884267 2.0534697 -0.61235581 -523.9146 0 996100 -523.9146 -523.9146 -0.039420584 -0.066971161 -0.075786091 0.024495501 -523.9146 0 996200 -523.9146 -523.9146 -0.013572115 -0.035765295 0.020079471 -0.025030521 -523.9146 0 996235 -523.9146 -523.9146 9.6823278e-05 0.00010887586 6.3390868e-06 0.00017525489 -523.9146 0 Loop time of 0.400699 on 1 procs for 449 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.912660356 -523.914604834 -523.914604834 Force two-norm initial, final = 0.5656 1.0649e-06 Force max component initial, final = 0.519964 2.42651e-07 Final line search alpha, max atom move = 1 2.42651e-07 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33326 | 0.33326 | 0.33326 | 0.0 | 83.17 Neigh | 0.025786 | 0.025786 | 0.025786 | 0.0 | 6.44 Comm | 0.011475 | 0.011475 | 0.011475 | 0.0 | 2.86 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.09 Other | | 0.02976 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 996235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996235 -523.86963 -523.86963 207.79902 199.04236 -100.44521 524.7999 -523.86963 0 996300 -523.87075 -523.87075 -11.642789 -0.3353177 14.025056 -48.618107 -523.87075 0 996400 -523.87084 -523.87084 -4.9117171 -2.8903117 11.636259 -23.481099 -523.87084 0 996500 -523.87085 -523.87085 2.3725898 0.13888601 3.0770991 3.9017842 -523.87085 0 996600 -523.87085 -523.87085 -0.39989194 -0.27397205 -0.14818657 -0.7775172 -523.87085 0 996700 -523.87085 -523.87085 -0.0492468 0.16208646 -0.21416845 -0.095658406 -523.87085 0 996800 -523.87085 -523.87085 -0.60115105 -0.56202973 -0.21838034 -1.0230431 -523.87085 0 996900 -523.87085 -523.87085 0.00041730237 -0.022138578 0.013513622 0.0098768625 -523.87085 0 997000 -523.87085 -523.87085 -0.012925393 -0.018814581 -0.013949756 -0.006011843 -523.87085 0 997086 -523.87085 -523.87085 -9.3836706e-06 -1.3991984e-05 -1.0799441e-05 -3.3595868e-06 -523.87085 0 Loop time of 0.761062 on 1 procs for 851 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 = -523.869625916 -523.870846015 -523.870846015 Force two-norm initial, final = 0.474689 3.49271e-08 Force max component initial, final = 0.417822 1.11416e-08 Final line search alpha, max atom move = 1 1.11416e-08 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63287 | 0.63287 | 0.63287 | 0.0 | 83.16 Neigh | 0.048936 | 0.048936 | 0.048936 | 0.0 | 6.43 Comm | 0.021895 | 0.021895 | 0.021895 | 0.0 | 2.88 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.08 Other | | 0.05664 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 126 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 : 997086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997086 -523.8461 -523.8461 74.011039 -15.654184 -75.836254 313.52355 -523.8461 0 997100 -523.84639 -523.84639 7.7179296 -0.73753806 24.990757 -1.0994303 -523.84639 0 997200 -523.84649 -523.84649 -4.6578129 -8.823119 1.3470753 -6.4973948 -523.84649 0 997300 -523.8465 -523.8465 -0.26627346 -0.46992168 -0.34688909 0.017990394 -523.8465 0 997400 -523.8465 -523.8465 0.010045084 -0.01758384 0.022076042 0.025643051 -523.8465 0 997409 -523.8465 -523.8465 -0.00080133586 0.0026970136 0.010557001 -0.015658023 -523.8465 0 Loop time of 0.291584 on 1 procs for 323 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.846103706 -523.846495034 -523.846495034 Force two-norm initial, final = 0.267471 2.7409e-05 Force max component initial, final = 0.249675 1.24689e-05 Final line search alpha, max atom move = 1 1.24689e-05 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23957 | 0.23957 | 0.23957 | 0.0 | 82.16 Neigh | 0.021766 | 0.021766 | 0.021766 | 0.0 | 7.46 Comm | 0.0085697 | 0.0085697 | 0.0085697 | 0.0 | 2.94 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.02 Modify | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.09 Other | | 0.02137 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 997409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997409 -523.8377 -523.8377 39.637239 -16.846274 -39.502503 175.26049 -523.8377 0 997500 -523.83779 -523.83779 1.4329439 2.3302492 0.90039675 1.0681856 -523.83779 0 997600 -523.83779 -523.83779 0.55225656 0.10496292 0.67995869 0.87184806 -523.83779 0 997700 -523.83779 -523.83779 0.055576277 0.11638915 0.0085843232 0.041755361 -523.83779 0 997800 -523.83779 -523.83779 0.0015680905 0.017657257 -0.012715261 -0.00023772465 -523.83779 0 997900 -523.83779 -523.83779 9.0224648e-05 -1.016463e-05 -0.00019129482 0.0004721334 -523.83779 0 998000 -523.83779 -523.83779 2.8052141e-06 -3.7201795e-07 4.9728672e-06 3.814793e-06 -523.83779 0 998026 -523.83779 -523.83779 4.337875e-07 4.6457569e-07 -3.090612e-06 3.9273988e-06 -523.83779 0 Loop time of 0.520738 on 1 procs for 617 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.837698961 -523.837786686 -523.837786686 Force two-norm initial, final = 0.146379 4.00969e-09 Force max component initial, final = 0.139586 3.1279e-09 Final line search alpha, max atom move = 1 3.1279e-09 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45213 | 0.45213 | 0.45213 | 0.0 | 86.82 Neigh | 0.013116 | 0.013116 | 0.013116 | 0.0 | 2.52 Comm | 0.014166 | 0.014166 | 0.014166 | 0.0 | 2.72 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00045943 | 0.00045943 | 0.00045943 | 0.0 | 0.09 Other | | 0.04079 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 998026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998026 -523.84453 -523.84453 47.170253 74.573533 1.4414642 65.495761 -523.84453 0 998100 -523.84454 -523.84454 0.00035584417 0.044215945 -0.02771468 -0.015433732 -523.84454 0 998200 -523.84454 -523.84454 0.019739264 0.021115101 0.010933849 0.027168843 -523.84454 0 998247 -523.84454 -523.84454 0.0012022763 0.0013178883 0.0010234529 0.0012654876 -523.84454 0 Loop time of 0.183776 on 1 procs for 221 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.8445297 -523.844539666 -523.844539666 Force two-norm initial, final = 0.0804443 2.00534e-06 Force max component initial, final = 0.0593979 1.04971e-06 Final line search alpha, max atom move = 1 1.04971e-06 Iterations, force evaluations = 221 442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16183 | 0.16183 | 0.16183 | 0.0 | 88.06 Neigh | 0.0022991 | 0.0022991 | 0.0022991 | 0.0 | 1.25 Comm | 0.0048668 | 0.0048668 | 0.0048668 | 0.0 | 2.65 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.01 Modify | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.09 Other | | 0.0146 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 998247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998247 -523.86686 -523.86686 18.725108 90.835526 39.185428 -73.845631 -523.86686 0 998300 -523.86699 -523.86699 -2.1101675 -2.0511036 3.5014423 -7.7808412 -523.86699 0 998400 -523.867 -523.867 -0.066272103 -1.0801106 0.29122957 0.59006477 -523.867 0 998500 -523.867 -523.867 -0.29405217 -0.77667907 0.20881252 -0.31428996 -523.867 0 998600 -523.867 -523.867 0.31891531 1.1755746 -0.20110913 -0.017719559 -523.867 0 998700 -523.867 -523.867 0.00074652244 -0.00023395321 0.011596579 -0.0091230586 -523.867 0 998753 -523.867 -523.867 -0.00020536291 -0.0019585299 0.0009791977 0.00036324351 -523.867 0 Loop time of 0.429493 on 1 procs for 506 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.866858187 -523.866996472 -523.866996472 Force two-norm initial, final = 0.113222 1.77208e-06 Force max component initial, final = 0.0723527 1.55992e-06 Final line search alpha, max atom move = 1 1.55992e-06 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37014 | 0.37014 | 0.37014 | 0.0 | 86.18 Neigh | 0.013237 | 0.013237 | 0.013237 | 0.0 | 3.08 Comm | 0.012274 | 0.012274 | 0.012274 | 0.0 | 2.86 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.01 Modify | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.09 Other | | 0.03342 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 998753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998753 -523.9079 -523.9079 -122.327 -123.16474 62.949753 -306.766 -523.9079 0 998800 -523.90867 -523.90867 -80.353367 -80.980277 -98.428633 -61.651192 -523.90867 0 998900 -523.90873 -523.90873 0.20708294 0.5409197 -1.8334237 1.9137528 -523.90873 0 999000 -523.90873 -523.90873 -0.44112328 -0.10664047 -0.89652252 -0.32020686 -523.90873 0 999100 -523.90873 -523.90873 -0.12962825 -0.092682729 -0.089778641 -0.20642339 -523.90873 0 999200 -523.90873 -523.90873 -0.0037891639 0.021589486 -0.029615738 -0.0033412404 -523.90873 0 999250 -523.90873 -523.90873 -0.00029845213 0.0003688604 -0.00012378224 -0.0011404346 -523.90873 0 Loop time of 0.438201 on 1 procs for 497 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 = -523.907902673 -523.908728163 -523.908728163 Force two-norm initial, final = 0.292794 1.359e-06 Force max component initial, final = 0.244337 9.08328e-07 Final line search alpha, max atom move = 1 9.08328e-07 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36483 | 0.36483 | 0.36483 | 0.0 | 83.26 Neigh | 0.026443 | 0.026443 | 0.026443 | 0.0 | 6.03 Comm | 0.012749 | 0.012749 | 0.012749 | 0.0 | 2.91 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.09 Other | | 0.0337 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 68 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 999250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999250 -523.97139 -523.97139 -173.11729 -95.912005 65.324424 -488.7643 -523.97139 0 999300 -523.97289 -523.97289 4.4090425 35.560819 -33.5108 11.177108 -523.97289 0 999400 -523.97307 -523.97307 -1.1030828 -11.411718 -8.875308 16.977777 -523.97307 0 999500 -523.97307 -523.97307 -1.2693628 -0.86371628 -1.3263185 -1.6180535 -523.97307 0 999600 -523.97307 -523.97307 0.029214433 -0.21702533 0.69085986 -0.38619124 -523.97307 0 999700 -523.97307 -523.97307 0.19663693 0.24790359 0.46750279 -0.1254956 -523.97307 0 999783 -523.97307 -523.97307 -0.0062545906 -0.0052428456 -0.0099942688 -0.0035266572 -523.97307 0 Loop time of 0.494862 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 = -523.971391803 -523.973068622 -523.973068622 Force two-norm initial, final = 0.432536 9.7404e-06 Force max component initial, final = 0.389215 7.95606e-06 Final line search alpha, max atom move = 1 7.95606e-06 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39098 | 0.39098 | 0.39098 | 0.0 | 79.01 Neigh | 0.035077 | 0.035077 | 0.035077 | 0.0 | 7.09 Comm | 0.014086 | 0.014086 | 0.014086 | 0.0 | 2.85 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00040364 | 0.00040364 | 0.00040364 | 0.0 | 0.08 Other | | 0.05425 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 90 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 999783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999783 -524.05488 -524.05488 -174.37643 75.019928 33.053987 -631.2032 -524.05488 0 999800 -524.05663 -524.05663 -296.42719 -324.41924 -317.89318 -246.96915 -524.05663 0 999900 -524.05726 -524.05726 0.84381917 -9.142628 19.867884 -8.193799 -524.05726 0 1000000 -524.05729 -524.05729 -3.8318332 -3.4459325 -1.671996 -6.377571 -524.05729 0 1000100 -524.05729 -524.05729 -0.40035067 -0.2817181 -0.40676587 -0.51256803 -524.05729 0 1000200 -524.05729 -524.05729 0.024815765 0.018954322 0.020718204 0.034774768 -524.05729 0 1000207 -524.05729 -524.05729 -0.031956867 -0.036269321 -0.037575081 -0.022026198 -524.05729 0 Loop time of 0.400881 on 1 procs for 424 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.054884175 -524.057294359 -524.057294359 Force two-norm initial, final = 0.544462 4.71774e-05 Force max component initial, final = 0.5025 2.99043e-05 Final line search alpha, max atom move = 1 2.99043e-05 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31372 | 0.31372 | 0.31372 | 0.0 | 78.26 Neigh | 0.045718 | 0.045718 | 0.045718 | 0.0 | 11.40 Comm | 0.012428 | 0.012428 | 0.012428 | 0.0 | 3.10 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.08 Other | | 0.02862 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 118 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1000207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000207 -524.15262 -524.15262 -204.94591 193.1634 -26.673111 -781.328 -524.15262 0 1000300 -524.1558 -524.1558 -15.122659 -34.328012 -19.641437 8.6014708 -524.1558 0 1000400 -524.15583 -524.15583 -2.3511508 -1.8762647 -3.1277924 -2.0493951 -524.15583 0 1000500 -524.15583 -524.15583 -0.81272503 -1.872639 -1.0252625 0.45972642 -524.15583 0 1000600 -524.15583 -524.15583 -0.26103454 -0.65309242 -0.34790156 0.21789037 -524.15583 0 1000700 -524.15583 -524.15583 0.0076437927 0.0068996238 0.009460097 0.0065716574 -524.15583 0 1000711 -524.15583 -524.15583 -0.00036814062 -0.0004815192 -0.0012362987 0.00061339609 -524.15583 0 Loop time of 0.438291 on 1 procs for 504 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 = -524.15262017 -524.155832751 -524.155832751 Force two-norm initial, final = 0.681796 2.57564e-06 Force max component initial, final = 0.621833 9.83653e-07 Final line search alpha, max atom move = 1 9.83653e-07 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36885 | 0.36885 | 0.36885 | 0.0 | 84.16 Neigh | 0.023251 | 0.023251 | 0.023251 | 0.0 | 5.30 Comm | 0.012517 | 0.012517 | 0.012517 | 0.0 | 2.86 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.01 Modify | 0.00036645 | 0.00036645 | 0.00036645 | 0.0 | 0.08 Other | | 0.03325 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 1000711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000711 -524.25855 -524.25855 -256.29055 225.2297 -69.413819 -924.68751 -524.25855 0 1000800 -524.26254 -524.26254 -1.1529197 -5.5186607 -2.0382296 4.0981312 -524.26254 0 1000900 -524.26255 -524.26255 0.72314323 -0.58779317 1.6022336 1.1549893 -524.26255 0 1001000 -524.26255 -524.26255 -0.76724153 -0.13728014 -0.9980701 -1.1663744 -524.26255 0 1001100 -524.26255 -524.26255 -0.062360649 -0.031528535 -0.090045618 -0.065507795 -524.26255 0 1001122 -524.26255 -524.26255 -0.00019193309 0.00055880652 0.00052996943 -0.0016645752 -524.26255 0 Loop time of 0.363515 on 1 procs for 411 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.258548951 -524.262553516 -524.262553516 Force two-norm initial, final = 0.802975 2.49098e-06 Force max component initial, final = 0.735708 1.32451e-06 Final line search alpha, max atom move = 1 1.32451e-06 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30063 | 0.30063 | 0.30063 | 0.0 | 82.70 Neigh | 0.024684 | 0.024684 | 0.024684 | 0.0 | 6.79 Comm | 0.010643 | 0.010643 | 0.010643 | 0.0 | 2.93 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.08 Other | | 0.02721 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 64 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1001122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001122 -524.36918 -524.36918 -391.0689 45.602743 -124.95483 -1093.8546 -524.36918 0 1001200 -524.37414 -524.37414 27.720875 87.803028 -7.7354387 3.0950355 -524.37414 0 1001300 -524.37425 -524.37425 7.9196102 12.352818 12.094776 -0.68876354 -524.37425 0 1001400 -524.37426 -524.37426 1.6226714 4.4516383 -1.1725679 1.5889437 -524.37426 0 1001500 -524.37426 -524.37426 -0.31659601 -0.18607061 -0.40729747 -0.35641996 -524.37426 0 1001600 -524.37426 -524.37426 -0.0071632188 -0.02803588 0.033788251 -0.027242028 -524.37426 0 1001601 -524.37426 -524.37426 0.034803436 0.017943242 0.046624073 0.039842993 -524.37426 0 Loop time of 0.440038 on 1 procs for 479 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.369175227 -524.374259587 -524.374259587 Force two-norm initial, final = 0.924756 5.10591e-05 Force max component initial, final = 0.870024 3.70703e-05 Final line search alpha, max atom move = 1 3.70703e-05 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34716 | 0.34716 | 0.34716 | 0.0 | 78.89 Neigh | 0.046498 | 0.046498 | 0.046498 | 0.0 | 10.57 Comm | 0.013818 | 0.013818 | 0.013818 | 0.0 | 3.14 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.01 Modify | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.09 Other | | 0.03211 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 124 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 : 1001601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001601 -524.48357 -524.48357 -496.1755 -52.140129 -116.71334 -1319.673 -524.48357 0 1001700 -524.49023 -524.49023 3.2042674 25.448821 -10.706772 -5.1292465 -524.49023 0 1001800 -524.49024 -524.49024 -1.9896172 -4.3644751 -0.96484325 -0.63953319 -524.49024 0 1001900 -524.49024 -524.49024 -0.46368114 0.11537086 -0.57981194 -0.92660234 -524.49024 0 1002000 -524.49024 -524.49024 1.607381 2.4180695 -1.3331988 3.7372725 -524.49024 0 1002100 -524.49024 -524.49024 -0.11621326 -0.016823414 -0.11972786 -0.21208852 -524.49024 0 1002134 -524.49024 -524.49024 -0.058603683 -0.094314702 0.052677101 -0.13417345 -524.49024 0 Loop time of 0.455463 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 = -524.483566008 -524.49023868 -524.49023868 Force two-norm initial, final = 1.10016 0.000138176 Force max component initial, final = 1.04921 0.000106683 Final line search alpha, max atom move = 1 0.000106683 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38491 | 0.38491 | 0.38491 | 0.0 | 84.51 Neigh | 0.02175 | 0.02175 | 0.02175 | 0.0 | 4.78 Comm | 0.013123 | 0.013123 | 0.013123 | 0.0 | 2.88 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.01 Modify | 0.00036669 | 0.00036669 | 0.00036669 | 0.0 | 0.08 Other | | 0.03526 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1002134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002134 -524.59955 -524.59955 -555.303 -64.933954 -79.786674 -1521.1884 -524.59955 0 1002200 -524.6065 -524.6065 11.190284 -58.243174 29.034352 62.779675 -524.6065 0 1002300 -524.6068 -524.6068 2.4311158 -3.8481387 22.032559 -10.891073 -524.6068 0 1002400 -524.60681 -524.60681 0.51005968 2.3117209 -1.0562767 0.27473482 -524.60681 0 1002500 -524.60681 -524.60681 0.21164901 0.82433477 -0.065672219 -0.12371551 -524.60681 0 1002593 -524.60681 -524.60681 0.048772779 0.098947976 0.081783414 -0.034413051 -524.60681 0 Loop time of 0.415386 on 1 procs for 459 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.599545054 -524.606809156 -524.606809156 Force two-norm initial, final = 1.25151 0.000107426 Force max component initial, final = 1.20883 7.85803e-05 Final line search alpha, max atom move = 1 7.85803e-05 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3324 | 0.3324 | 0.3324 | 0.0 | 80.02 Neigh | 0.039 | 0.039 | 0.039 | 0.0 | 9.39 Comm | 0.012904 | 0.012904 | 0.012904 | 0.0 | 3.11 Output | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.01 Modify | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.08 Other | | 0.03069 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 104 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1002593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002593 -524.70799 -524.70799 -453.82779 -14.33512 1.3822962 -1348.5306 -524.70799 0 1002600 -524.71092 -524.71092 -73.422457 -113.61586 -129.15485 22.503343 -524.71092 0 1002700 -524.71308 -524.71308 25.439128 -24.42037 -8.8847574 109.62251 -524.71308 0 1002800 -524.71319 -524.71319 8.6703296 21.770661 7.3085705 -3.0682424 -524.71319 0 1002900 -524.7132 -524.7132 -1.7458074 -8.2884257 -4.9278951 7.9788986 -524.7132 0 1003000 -524.7132 -524.7132 -0.011495007 -1.6611024 1.7201511 -0.093533713 -524.7132 0 1003100 -524.7132 -524.7132 -0.38687512 -0.48103748 -0.47061316 -0.20897472 -524.7132 0 1003145 -524.7132 -524.7132 0.0016866904 0.0032969086 -0.0020107768 0.0037739394 -524.7132 0 Loop time of 0.524491 on 1 procs for 552 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.707987076 -524.713204885 -524.713204885 Force two-norm initial, final = 1.10535 6.48076e-06 Force max component initial, final = 1.07107 2.99791e-06 Final line search alpha, max atom move = 1 2.99791e-06 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40008 | 0.40008 | 0.40008 | 0.0 | 76.28 Neigh | 0.069239 | 0.069239 | 0.069239 | 0.0 | 13.20 Comm | 0.017194 | 0.017194 | 0.017194 | 0.0 | 3.28 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.01 Modify | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.08 Other | | 0.03749 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 182 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 : 1003145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003145 -524.79318 -524.79318 -318.52432 -26.044653 75.398642 -1004.9269 -524.79318 0 1003200 -524.79576 -524.79576 20.70837 30.506974 17.80385 13.814284 -524.79576 0 1003300 -524.79591 -524.79591 5.6877362 7.7734069 5.1540391 4.1357627 -524.79591 0 1003400 -524.79591 -524.79591 -0.2518922 -1.6256525 1.3179862 -0.44801027 -524.79591 0 1003500 -524.79591 -524.79591 0.12576495 0.26278765 -0.061804511 0.17631173 -524.79591 0 1003580 -524.79591 -524.79591 -0.0073172214 -0.056070034 0.042720909 -0.0086025395 -524.79591 0 Loop time of 0.385269 on 1 procs for 435 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.793178055 -524.795914314 -524.795914314 Force two-norm initial, final = 0.826338 9.18914e-05 Force max component initial, final = 0.797853 4.45017e-05 Final line search alpha, max atom move = 1 4.45017e-05 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31679 | 0.31679 | 0.31679 | 0.0 | 82.22 Neigh | 0.026794 | 0.026794 | 0.026794 | 0.0 | 6.95 Comm | 0.011696 | 0.011696 | 0.011696 | 0.0 | 3.04 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.09 Other | | 0.02961 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 70 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1003580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003580 -524.84386 -524.84386 -194.00465 -100.91233 134.8986 -616.00022 -524.84386 0 1003600 -524.84466 -524.84466 17.028626 21.19243 21.130892 8.7625555 -524.84466 0 1003700 -524.84482 -524.84482 -1.2900468 -3.710912 -1.9348145 1.7755861 -524.84482 0 1003800 -524.84482 -524.84482 -0.22353938 -0.11388023 0.59006124 -1.1467992 -524.84482 0 1003900 -524.84482 -524.84482 0.44308911 0.40121812 0.47005646 0.45799274 -524.84482 0 1004000 -524.84482 -524.84482 0.0078292762 0.0034201094 -0.015373306 0.035441025 -524.84482 0 1004100 -524.84482 -524.84482 0.12956461 0.2580076 0.1308027 -0.00011647165 -524.84482 0 1004160 -524.84482 -524.84482 0.0082566667 0.0072670855 0.0042115549 0.01329136 -524.84482 0 Loop time of 0.487559 on 1 procs for 580 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.84385647 -524.844823726 -524.844823726 Force two-norm initial, final = 0.521843 2.87802e-05 Force max component initial, final = 0.488948 1.05508e-05 Final line search alpha, max atom move = 1 1.05508e-05 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41761 | 0.41761 | 0.41761 | 0.0 | 85.65 Neigh | 0.016782 | 0.016782 | 0.016782 | 0.0 | 3.44 Comm | 0.013768 | 0.013768 | 0.013768 | 0.0 | 2.82 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.09 Other | | 0.03888 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1004160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004160 -524.85551 -524.85551 -132.55384 -264.31133 123.65109 -257.00128 -524.85551 0 1004200 -524.85565 -524.85565 -6.4435951 -7.0263304 -21.212797 8.9083421 -524.85565 0 1004300 -524.85566 -524.85566 -0.099743689 -0.50115635 0.081125397 0.12079988 -524.85566 0 1004400 -524.85566 -524.85566 0.17121676 0.23898343 0.23529101 0.03937583 -524.85566 0 1004500 -524.85566 -524.85566 -0.020399223 0.02654902 -0.0393092 -0.04843749 -524.85566 0 1004600 -524.85566 -524.85566 -0.0046056514 -0.0041149916 -0.004781915 -0.0049200475 -524.85566 0 1004700 -524.85566 -524.85566 1.245418e-07 1.6463606e-08 2.015535e-07 1.556083e-07 -524.85566 0 1004800 -524.85566 -524.85566 2.4956846e-08 1.7576993e-07 1.6681906e-08 -1.175813e-07 -524.85566 0 1004821 -524.85566 -524.85566 -2.259027e-08 -1.8799106e-08 -4.23836e-08 -6.5881039e-09 -524.85566 0 Loop time of 0.548343 on 1 procs for 661 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.855507351 -524.855659894 -524.855659894 Force two-norm initial, final = 0.3118 4.06535e-11 Force max component initial, final = 0.209767 3.36315e-11 Final line search alpha, max atom move = 1 3.36315e-11 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47619 | 0.47619 | 0.47619 | 0.0 | 86.84 Neigh | 0.012781 | 0.012781 | 0.012781 | 0.0 | 2.33 Comm | 0.015018 | 0.015018 | 0.015018 | 0.0 | 2.74 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.02 Modify | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.09 Other | | 0.0438 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1004821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004821 -524.83084 -524.83084 -107.3406 -448.6862 66.991472 59.672926 -524.83084 0 1004900 -524.83091 -524.83091 0.11403674 -0.23124106 0.12281869 0.45053259 -524.83091 0 1004963 -524.83091 -524.83091 -0.07933157 -0.018924377 -0.13639513 -0.0826752 -524.83091 0 Loop time of 0.119237 on 1 procs for 142 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.830841989 -524.830905894 -524.830905894 Force two-norm initial, final = 0.364257 0.000140815 Force max component initial, final = 0.356063 0.000108225 Final line search alpha, max atom move = 1 0.000108225 Iterations, force evaluations = 142 284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10263 | 0.10263 | 0.10263 | 0.0 | 86.08 Neigh | 0.0037344 | 0.0037344 | 0.0037344 | 0.0 | 3.13 Comm | 0.0033426 | 0.0033426 | 0.0033426 | 0.0 | 2.80 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.01 Modify | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.08 Other | | 0.009418 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 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 : 1004963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004963 -524.77617 -524.77617 -20.537009 -507.93064 76.187467 370.13215 -524.77617 0 1005000 -524.77667 -524.77667 6.0797199 11.997104 7.451823 -1.2097671 -524.77667 0 1005100 -524.7767 -524.7767 0.65444907 0.77851118 0.55683682 0.6279992 -524.7767 0 1005200 -524.7767 -524.7767 -0.0032796694 -0.0054631796 0.011663543 -0.016039372 -524.7767 0 1005300 -524.7767 -524.7767 -0.00043495581 -0.00013444333 -0.00092151268 -0.00024891143 -524.7767 0 1005400 -524.7767 -524.7767 -1.1972363e-05 -1.4487456e-05 -1.5778485e-05 -5.6511472e-06 -524.7767 0 1005427 -524.7767 -524.7767 -3.6246644e-07 -1.796025e-06 8.3679403e-07 -1.2816836e-07 -524.7767 0 Loop time of 0.392573 on 1 procs for 464 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.776170454 -524.776702441 -524.776702441 Force two-norm initial, final = 0.512464 1.60697e-09 Force max component initial, final = 0.403057 1.42553e-09 Final line search alpha, max atom move = 1 1.42553e-09 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33438 | 0.33438 | 0.33438 | 0.0 | 85.18 Neigh | 0.015937 | 0.015937 | 0.015937 | 0.0 | 4.06 Comm | 0.011139 | 0.011139 | 0.011139 | 0.0 | 2.84 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.01 Modify | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.09 Other | | 0.03071 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1005427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005427 -524.69998 -524.69998 105.79579 -451.32069 125.37348 643.33458 -524.69998 0 1005500 -524.70135 -524.70135 -55.977021 -78.325384 -85.205384 -4.4002939 -524.70135 0 1005600 -524.70137 -524.70137 2.6495098 0.089813396 10.773419 -2.9147034 -524.70137 0 1005700 -524.70137 -524.70137 0.50323024 0.58861045 0.2705311 0.65054916 -524.70137 0 1005800 -524.70137 -524.70137 0.0052438608 -0.029936092 0.032496539 0.013171135 -524.70137 0 1005852 -524.70137 -524.70137 0.00026332565 -0.0011568987 0.011485728 -0.0095388524 -524.70137 0 Loop time of 0.367175 on 1 procs for 425 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.699977405 -524.701371256 -524.701371256 Force two-norm initial, final = 0.652764 1.19193e-05 Force max component initial, final = 0.510511 9.11466e-06 Final line search alpha, max atom move = 1 9.11466e-06 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30882 | 0.30882 | 0.30882 | 0.0 | 84.11 Neigh | 0.019223 | 0.019223 | 0.019223 | 0.0 | 5.24 Comm | 0.010597 | 0.010597 | 0.010597 | 0.0 | 2.89 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.08 Other | | 0.02821 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 50 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 : 1005852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005852 -524.76846 -524.76846 -386.26979 -138.32857 -174.01354 -846.46725 -524.76846 0 1005900 -524.77044 -524.77044 -81.918354 -231.06787 -65.186398 50.499203 -524.77044 0 1006000 -524.77055 -524.77055 -5.0599911 3.4564271 -13.743687 -4.8927137 -524.77055 0 1006100 -524.77055 -524.77055 -0.76916474 -1.5091896 0.17035316 -0.96865784 -524.77055 0 1006200 -524.77055 -524.77055 -0.38552265 -0.14332378 -0.81674805 -0.19649613 -524.77055 0 1006300 -524.77055 -524.77055 -0.03191569 0.010390211 -0.14071107 0.034573787 -524.77055 0 1006382 -524.77055 -524.77055 -0.025034046 0.0069044635 -0.033134577 -0.048872024 -524.77055 0 Loop time of 0.468569 on 1 procs for 530 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.768460421 -524.770553841 -524.770553841 Force two-norm initial, final = 0.72146 4.75128e-05 Force max component initial, final = 0.671778 3.87861e-05 Final line search alpha, max atom move = 1 3.87861e-05 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3845 | 0.3845 | 0.3845 | 0.0 | 82.06 Neigh | 0.034528 | 0.034528 | 0.034528 | 0.0 | 7.37 Comm | 0.013964 | 0.013964 | 0.013964 | 0.0 | 2.98 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.08 Other | | 0.03513 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 90 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 : 1006382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006382 -524.68962 -524.68962 217.56594 -336.51548 222.73724 766.47607 -524.68962 0 1006400 -524.6912 -524.6912 -63.292205 -14.226543 -103.19426 -72.455811 -524.6912 0 1006500 -524.69147 -524.69147 0.2663993 4.7665051 -2.5234475 -1.4438597 -524.69147 0 1006600 -524.69148 -524.69148 -0.80626922 -0.81969262 -0.84575128 -0.75336377 -524.69148 0 1006700 -524.69148 -524.69148 -1.2002663 -0.66953059 -1.8319112 -1.0993571 -524.69148 0 1006800 -524.69148 -524.69148 -0.019581821 0.069917072 -0.12663931 -0.002023228 -524.69148 0 1006900 -524.69148 -524.69148 -0.0020109754 -0.0017839599 -0.0030357356 -0.0012132305 -524.69148 0 1006911 -524.69148 -524.69148 0.0034000341 -0.0030660837 0.015003007 -0.0017368204 -524.69148 0 Loop time of 0.459781 on 1 procs for 529 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.689618731 -524.691479662 -524.691479662 Force two-norm initial, final = 0.713491 1.23203e-05 Force max component initial, final = 0.60813 1.19047e-05 Final line search alpha, max atom move = 1 1.19047e-05 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38409 | 0.38409 | 0.38409 | 0.0 | 83.54 Neigh | 0.026814 | 0.026814 | 0.026814 | 0.0 | 5.83 Comm | 0.01326 | 0.01326 | 0.01326 | 0.0 | 2.88 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.08 Other | | 0.03516 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1006911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006911 -524.60639 -524.60639 351.54224 -124.9878 255.26048 924.35406 -524.60639 0 1007000 -524.60902 -524.60902 10.991409 8.2214543 4.7452599 20.007514 -524.60902 0 1007100 -524.60904 -524.60904 -2.3032224 -3.0094834 -2.9515393 -0.94864445 -524.60904 0 1007200 -524.60904 -524.60904 -2.3076686 -3.0837873 -2.6122382 -1.2269805 -524.60904 0 1007300 -524.60904 -524.60904 1.027539 0.91989203 1.5598277 0.60289716 -524.60904 0 1007400 -524.60904 -524.60904 0.054559714 0.023825001 0.0073171933 0.13253695 -524.60904 0 1007500 -524.60904 -524.60904 0.0069487636 0.016316267 -0.0027168861 0.0072469095 -524.60904 0 1007547 -524.60904 -524.60904 -0.0023539155 -0.00014965817 -0.0044355452 -0.0024765432 -524.60904 0 Loop time of 0.542787 on 1 procs for 636 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.606386827 -524.609044658 -524.609044658 Force two-norm initial, final = 0.799587 6.0597e-06 Force max component initial, final = 0.733523 3.52064e-06 Final line search alpha, max atom move = 1 3.52064e-06 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4619 | 0.4619 | 0.4619 | 0.0 | 85.10 Neigh | 0.022258 | 0.022258 | 0.022258 | 0.0 | 4.10 Comm | 0.015393 | 0.015393 | 0.015393 | 0.0 | 2.84 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.01 Modify | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.09 Other | | 0.04267 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1007547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007547 -524.53077 -524.53077 426.38491 39.561747 248.35732 991.23566 -524.53077 0 1007600 -524.53365 -524.53365 -7.3837688 -44.419891 23.843424 -1.5748392 -524.53365 0 1007700 -524.53377 -524.53377 -0.37206416 2.2202564 -2.386451 -0.9499979 -524.53377 0 1007800 -524.53377 -524.53377 0.35369515 1.2676979 -0.29593233 0.08931983 -524.53377 0 1007897 -524.53377 -524.53377 0.0011684825 0.0010534112 0.0023842361 6.7800086e-05 -524.53377 0 Loop time of 0.316377 on 1 procs for 350 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.530770141 -524.533773652 -524.533773652 Force two-norm initial, final = 0.843671 2.66004e-06 Force max component initial, final = 0.78682 1.89318e-06 Final line search alpha, max atom move = 1 1.89318e-06 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25479 | 0.25479 | 0.25479 | 0.0 | 80.53 Neigh | 0.027992 | 0.027992 | 0.027992 | 0.0 | 8.85 Comm | 0.0096393 | 0.0096393 | 0.0096393 | 0.0 | 3.05 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.01 Modify | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.09 Other | | 0.02363 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1007897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007897 -524.46834 -524.46834 387.02776 22.061921 189.68022 949.34115 -524.46834 0 1007900 -524.46868 -524.46868 592.59759 430.8213 294.66778 1052.3037 -524.46868 0 1008000 -524.47095 -524.47095 -8.3613701 -4.6887953 6.3768854 -26.7722 -524.47095 0 1008100 -524.47098 -524.47098 0.83554624 -0.62806988 2.7985566 0.33615197 -524.47098 0 1008200 -524.47098 -524.47098 -0.90567341 -0.26811411 -1.7035271 -0.74537898 -524.47098 0 1008300 -524.47098 -524.47098 -0.092057342 -0.14702036 -0.092668277 -0.036483392 -524.47098 0 1008355 -524.47098 -524.47098 -0.00011405708 -0.00010494001 -0.00019242348 -4.4807744e-05 -524.47098 0 Loop time of 0.410848 on 1 procs for 458 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 = -524.468338015 -524.470978358 -524.470978358 Force two-norm initial, final = 0.795435 2.48698e-07 Force max component initial, final = 0.753829 1.52847e-07 Final line search alpha, max atom move = 1 1.52847e-07 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33463 | 0.33463 | 0.33463 | 0.0 | 81.45 Neigh | 0.032564 | 0.032564 | 0.032564 | 0.0 | 7.93 Comm | 0.012342 | 0.012342 | 0.012342 | 0.0 | 3.00 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.08 Other | | 0.03091 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1008355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008355 -524.42171 -524.42171 414.11844 173.39361 157.70209 911.25963 -524.42171 0 1008400 -524.4239 -524.4239 -103.80393 -75.786297 -109.5074 -126.1181 -524.4239 0 1008500 -524.42404 -524.42404 -2.5711716 -3.4136745 -2.2458237 -2.0540166 -524.42404 0 1008600 -524.42404 -524.42404 1.2590526 0.65496255 1.2894905 1.8327047 -524.42404 0 1008700 -524.42404 -524.42404 -0.23358902 1.4824626 -0.034159424 -2.1490702 -524.42404 0 1008800 -524.42404 -524.42404 0.26266883 0.076676202 0.26948589 0.44184439 -524.42404 0 1008900 -524.42404 -524.42404 0.11830014 0.39192765 -0.085855336 0.048828096 -524.42404 0 1009000 -524.42404 -524.42404 0.095716588 -0.10656683 0.21759744 0.17611916 -524.42404 0 1009100 -524.42404 -524.42404 -0.11086207 -0.089968332 -0.12030387 -0.12231401 -524.42404 0 1009185 -524.42404 -524.42404 5.5776253e-06 -0.00010701545 7.4372708e-05 4.9375613e-05 -524.42404 0 Loop time of 0.700853 on 1 procs for 830 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.421709155 -524.424042089 -524.424042089 Force two-norm initial, final = 0.768422 1.31461e-07 Force max component initial, final = 0.723834 8.50317e-08 Final line search alpha, max atom move = 1 8.50317e-08 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6028 | 0.6028 | 0.6028 | 0.0 | 86.01 Neigh | 0.023119 | 0.023119 | 0.023119 | 0.0 | 3.30 Comm | 0.019457 | 0.019457 | 0.019457 | 0.0 | 2.78 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.09 Other | | 0.05477 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1009185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009185 -524.39368 -524.39368 342.70964 140.38665 119.86632 767.87594 -524.39368 0 1009200 -524.39476 -524.39476 -75.396827 -90.016479 -22.491171 -113.68283 -524.39476 0 1009300 -524.39512 -524.39512 -4.2589828 4.1881905 0.16158324 -17.126722 -524.39512 0 1009400 -524.39512 -524.39512 -0.42557812 -2.3294056 -0.60932947 1.6620007 -524.39512 0 1009500 -524.39512 -524.39512 0.63397431 1.0183263 0.097248082 0.78634852 -524.39512 0 1009600 -524.39512 -524.39512 0.0075400724 0.0043215002 0.03215027 -0.013851554 -524.39512 0 1009700 -524.39512 -524.39512 0.0055302974 0.0094454188 0.0016023638 0.0055431095 -524.39512 0 1009719 -524.39512 -524.39512 -4.1210035e-05 -8.9479134e-05 8.2423233e-05 -0.0001165742 -524.39512 0 Loop time of 0.455451 on 1 procs for 534 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.393676698 -524.3951175 -524.3951175 Force two-norm initial, final = 0.641177 3.72678e-07 Force max component initial, final = 0.610165 9.41592e-08 Final line search alpha, max atom move = 1 9.41592e-08 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38954 | 0.38954 | 0.38954 | 0.0 | 85.53 Neigh | 0.017121 | 0.017121 | 0.017121 | 0.0 | 3.76 Comm | 0.012779 | 0.012779 | 0.012779 | 0.0 | 2.81 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.02 Modify | 0.00037169 | 0.00037169 | 0.00037169 | 0.0 | 0.08 Other | | 0.03557 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1009719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009719 -524.37937 -524.37937 186.60839 -32.461707 68.646653 523.64023 -524.37937 0 1009800 -524.37991 -524.37991 -8.9601076 -30.295086 22.819025 -19.404262 -524.37991 0 1009900 -524.37993 -524.37993 -4.301473 -3.3995498 -2.9535212 -6.551348 -524.37993 0 1010000 -524.37993 -524.37993 -0.011720809 0.016990758 0.012279994 -0.064433177 -524.37993 0 1010100 -524.37993 -524.37993 -0.029814374 -0.029211779 -0.035042237 -0.025189105 -524.37993 0 1010122 -524.37993 -524.37993 -0.00036286255 0.00055717031 0.00033722414 -0.0019829821 -524.37993 0 Loop time of 0.354392 on 1 procs for 403 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 = -524.379374611 -524.379927999 -524.379927999 Force two-norm initial, final = 0.426502 7.59894e-06 Force max component initial, final = 0.416206 1.74985e-06 Final line search alpha, max atom move = 1 1.74985e-06 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29319 | 0.29319 | 0.29319 | 0.0 | 82.73 Neigh | 0.023782 | 0.023782 | 0.023782 | 0.0 | 6.71 Comm | 0.010388 | 0.010388 | 0.010388 | 0.0 | 2.93 Output | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.01 Modify | 0.00028849 | 0.00028849 | 0.00028849 | 0.0 | 0.08 Other | | 0.0267 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1010122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010122 -524.37602 -524.37602 114.8939 31.505659 16.797753 296.37829 -524.37602 0 1010200 -524.37617 -524.37617 -10.72255 -12.491303 -12.565359 -7.110988 -524.37617 0 1010300 -524.37617 -524.37617 1.1729729 -0.21949391 3.3366924 0.40172022 -524.37617 0 1010400 -524.37617 -524.37617 1.7934112 4.1774583 -0.89492567 2.097701 -524.37617 0 1010500 -524.37617 -524.37617 -0.14278094 -0.20582912 -0.011004171 -0.21150951 -524.37617 0 1010600 -524.37617 -524.37617 -0.016179637 -0.01793118 -0.012989778 -0.017617954 -524.37617 0 1010612 -524.37617 -524.37617 -0.010039461 -0.023920363 0.017713367 -0.023911388 -524.37617 0 Loop time of 0.419339 on 1 procs for 490 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.376024352 -524.376168357 -524.376168357 Force two-norm initial, final = 0.238928 3.32711e-05 Force max component initial, final = 0.23561 1.90177e-05 Final line search alpha, max atom move = 1 1.90177e-05 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36093 | 0.36093 | 0.36093 | 0.0 | 86.07 Neigh | 0.013934 | 0.013934 | 0.013934 | 0.0 | 3.32 Comm | 0.011642 | 0.011642 | 0.011642 | 0.0 | 2.78 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.02 Modify | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.09 Other | | 0.03241 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 1010612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010612 -524.38306 -524.38306 58.925181 102.07751 -24.507779 99.205815 -524.38306 0 1010700 -524.3831 -524.3831 1.754524 0.5523274 2.8866089 1.8246358 -524.3831 0 1010800 -524.3831 -524.3831 0.013951309 0.013223292 -0.013340201 0.041970836 -524.3831 0 1010849 -524.3831 -524.3831 -0.03067674 -0.049333579 -0.02709253 -0.015604111 -524.3831 0 Loop time of 0.200351 on 1 procs for 237 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.383064517 -524.383096042 -524.383096042 Force two-norm initial, final = 0.118684 5.42802e-05 Force max component initial, final = 0.0811566 3.92227e-05 Final line search alpha, max atom move = 1 3.92227e-05 Iterations, force evaluations = 237 474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17432 | 0.17432 | 0.17432 | 0.0 | 87.01 Neigh | 0.0046265 | 0.0046265 | 0.0046265 | 0.0 | 2.31 Comm | 0.0053945 | 0.0053945 | 0.0053945 | 0.0 | 2.69 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.02 Modify | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.09 Other | | 0.01578 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1010849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010849 -524.40128 -524.40128 -65.347977 -41.775948 -64.213507 -90.054476 -524.40128 0 1010900 -524.40151 -524.40151 -5.2328415 -3.9240309 -0.16313017 -11.611364 -524.40151 0 1011000 -524.40152 -524.40152 0.10150942 -0.0049357821 0.38512437 -0.075660336 -524.40152 0 1011100 -524.40152 -524.40152 0.013038698 0.03445882 -0.0022968666 0.0069541405 -524.40152 0 1011134 -524.40152 -524.40152 0.00051309194 0.00076826879 -6.82043e-05 0.00083921133 -524.40152 0 Loop time of 0.249 on 1 procs for 285 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 = -524.401278605 -524.401515343 -524.401515343 Force two-norm initial, final = 0.123061 2.12312e-06 Force max component initial, final = 0.0716001 6.67212e-07 Final line search alpha, max atom move = 1 6.67212e-07 Iterations, force evaluations = 285 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20973 | 0.20973 | 0.20973 | 0.0 | 84.23 Neigh | 0.013149 | 0.013149 | 0.013149 | 0.0 | 5.28 Comm | 0.0070281 | 0.0070281 | 0.0070281 | 0.0 | 2.82 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.01 Modify | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.08 Other | | 0.01886 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1011134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011134 -524.43429 -524.43429 -153.41585 -135.3348 -92.467316 -232.44544 -524.43429 0 1011200 -524.43497 -524.43497 -17.471008 -2.4433316 11.698993 -61.668687 -524.43497 0 1011300 -524.43498 -524.43498 0.067635273 0.072491677 0.078207722 0.052206419 -524.43498 0 1011400 -524.43498 -524.43498 -0.021870659 -0.027797883 -0.01594304 -0.021871053 -524.43498 0 1011441 -524.43498 -524.43498 0.004838479 -0.017621503 0.012179997 0.019956943 -524.43498 0 Loop time of 0.273737 on 1 procs for 307 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 = -524.434294789 -524.434983787 -524.434983787 Force two-norm initial, final = 0.257828 2.56865e-05 Force max component initial, final = 0.184796 1.5865e-05 Final line search alpha, max atom move = 1 1.5865e-05 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22601 | 0.22601 | 0.22601 | 0.0 | 82.56 Neigh | 0.018705 | 0.018705 | 0.018705 | 0.0 | 6.83 Comm | 0.0080731 | 0.0080731 | 0.0080731 | 0.0 | 2.95 Output | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.01 Modify | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.09 Other | | 0.02068 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1011441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011441 -524.48134 -524.48134 -130.84285 8.7407427 -111.60828 -289.66102 -524.48134 0 1011500 -524.48227 -524.48227 3.2317441 -3.6090523 -13.942535 27.24682 -524.48227 0 1011600 -524.4823 -524.4823 0.8372481 2.014715 0.60662165 -0.1095923 -524.4823 0 1011700 -524.4823 -524.4823 -0.32754495 -0.53209969 -0.39438794 -0.05614721 -524.4823 0 1011800 -524.4823 -524.4823 -0.22361578 -0.37232764 0.68177694 -0.98029663 -524.4823 0 1011900 -524.4823 -524.4823 0.0072406684 -0.024503763 0.029824719 0.016401049 -524.4823 0 1012000 -524.4823 -524.4823 0.002007086 0.002592772 0.0013937681 0.0020347177 -524.4823 0 1012100 -524.4823 -524.4823 3.0179004e-07 1.9988674e-06 -1.8635278e-07 -9.0714447e-07 -524.4823 0 1012200 -524.4823 -524.4823 -9.7624904e-08 -1.9647331e-07 1.344921e-08 -1.0985061e-07 -524.4823 0 1012241 -524.4823 -524.4823 1.8193923e-08 1.7810684e-08 2.0906542e-08 1.5864544e-08 -524.4823 0 Loop time of 0.679753 on 1 procs for 800 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.481337124 -524.482295522 -524.482295522 Force two-norm initial, final = 0.286074 3.30787e-11 Force max component initial, final = 0.230242 1.66154e-11 Final line search alpha, max atom move = 1 1.66154e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58865 | 0.58865 | 0.58865 | 0.0 | 86.60 Neigh | 0.017934 | 0.017934 | 0.017934 | 0.0 | 2.64 Comm | 0.018599 | 0.018599 | 0.018599 | 0.0 | 2.74 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.09 Other | | 0.05386 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1012241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012241 -524.53942 -524.53942 -192.32566 -24.319781 -168.96598 -383.69123 -524.53942 0 1012300 -524.54073 -524.54073 51.063058 -7.0053189 84.716478 75.478015 -524.54073 0 1012400 -524.54075 -524.54075 -0.48314196 -2.6691506 1.4548092 -0.23508447 -524.54075 0 1012500 -524.54075 -524.54075 -1.702553 -2.130221 -4.5323037 1.5548657 -524.54075 0 1012600 -524.54075 -524.54075 -0.42205585 -0.76911842 -3.552877 3.0558279 -524.54075 0 1012700 -524.54075 -524.54075 -0.058702316 0.23261139 -0.20649013 -0.2022282 -524.54075 0 1012800 -524.54075 -524.54075 -0.00043028551 -0.00081252586 -8.8134319e-05 -0.00039019636 -524.54075 0 1012859 -524.54075 -524.54075 0.00022027784 0.00022484224 0.00024826632 0.00018772496 -524.54075 0 Loop time of 0.527823 on 1 procs for 618 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.539416421 -524.540749331 -524.540749331 Force two-norm initial, final = 0.373851 3.70412e-07 Force max component initial, final = 0.30493 1.9727e-07 Final line search alpha, max atom move = 1 1.9727e-07 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45389 | 0.45389 | 0.45389 | 0.0 | 85.99 Neigh | 0.017948 | 0.017948 | 0.017948 | 0.0 | 3.40 Comm | 0.014553 | 0.014553 | 0.014553 | 0.0 | 2.76 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.01 Modify | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.08 Other | | 0.04092 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1012859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012859 -524.6059 -524.6059 -177.90852 61.285146 -182.20584 -412.80486 -524.6059 0 1012900 -524.60724 -524.60724 0.062051806 -0.29308598 6.6852237 -6.2059823 -524.60724 0 1013000 -524.60729 -524.60729 -1.469552 -0.2107976 -4.6860703 0.48821185 -524.60729 0 1013100 -524.60729 -524.60729 -1.3081006 -1.1059201 -0.4390559 -2.379326 -524.60729 0 1013200 -524.60729 -524.60729 -0.76075116 -0.35577469 -1.7862572 -0.14022159 -524.60729 0 1013300 -524.60729 -524.60729 -0.022099545 -0.004589767 -0.036412263 -0.025296605 -524.60729 0 1013377 -524.60729 -524.60729 6.4730475e-05 9.5594594e-05 5.5521346e-05 4.3075485e-05 -524.60729 0 Loop time of 0.447634 on 1 procs for 518 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 = -524.605900902 -524.607291202 -524.607291202 Force two-norm initial, final = 0.400158 1.22903e-07 Force max component initial, final = 0.328001 7.5937e-08 Final line search alpha, max atom move = 1 7.5937e-08 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38007 | 0.38007 | 0.38007 | 0.0 | 84.91 Neigh | 0.020222 | 0.020222 | 0.020222 | 0.0 | 4.52 Comm | 0.012595 | 0.012595 | 0.012595 | 0.0 | 2.81 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.09 Other | | 0.0343 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1013377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013377 -524.67277 -524.67277 -81.810654 262.7827 -139.02275 -369.19191 -524.67277 0 1013400 -524.67368 -524.67368 6.8955863 -41.657828 34.025921 28.318666 -524.67368 0 1013500 -524.67382 -524.67382 6.0437738 17.005763 -4.279041 5.4045999 -524.67382 0 1013600 -524.67382 -524.67382 -1.7951953 -0.10157318 -4.6197527 -0.6642601 -524.67382 0 1013700 -524.67382 -524.67382 -0.4689581 -1.0119619 0.0028098924 -0.39772231 -524.67382 0 1013800 -524.67382 -524.67382 0.35192384 0.188629 0.5242796 0.34286291 -524.67382 0 1013900 -524.67382 -524.67382 -0.0041687563 -0.0022443157 -0.0032365157 -0.0070254375 -524.67382 0 1013901 -524.67382 -524.67382 0.0004661273 0.018089254 -0.027219571 0.010528699 -524.67382 0 Loop time of 0.463373 on 1 procs for 524 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 = -524.672768634 -524.673821846 -524.673821846 Force two-norm initial, final = 0.404337 2.7568e-05 Force max component initial, final = 0.293289 2.16223e-05 Final line search alpha, max atom move = 1 2.16223e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38443 | 0.38443 | 0.38443 | 0.0 | 82.96 Neigh | 0.030235 | 0.030235 | 0.030235 | 0.0 | 6.53 Comm | 0.013397 | 0.013397 | 0.013397 | 0.0 | 2.89 Output | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.02 Modify | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.08 Other | | 0.03488 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1013901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013901 -524.72997 -524.72997 -40.326817 371.28998 -92.829838 -399.44059 -524.72997 0 1014000 -524.73075 -524.73075 -11.588733 -14.586068 -2.3397542 -17.840376 -524.73075 0 1014100 -524.73076 -524.73076 -0.71617115 -0.32312619 -3.0021759 1.1767886 -524.73076 0 1014200 -524.73076 -524.73076 -0.34108406 -1.5861962 1.4968768 -0.93393279 -524.73076 0 1014300 -524.73076 -524.73076 -0.032613428 0.24522835 -0.55123411 0.20816548 -524.73076 0 1014400 -524.73076 -524.73076 0.0021708374 0.0023687211 0.002095133 0.002048658 -524.73076 0 1014409 -524.73076 -524.73076 0.0074275379 0.010399633 0.00063024353 0.011252737 -524.73076 0 Loop time of 0.449271 on 1 procs for 508 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.729969763 -524.730759203 -524.730759203 Force two-norm initial, final = 0.453996 1.23014e-05 Force max component initial, final = 0.317277 8.93906e-06 Final line search alpha, max atom move = 1 8.93906e-06 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37537 | 0.37537 | 0.37537 | 0.0 | 83.55 Neigh | 0.02671 | 0.02671 | 0.02671 | 0.0 | 5.95 Comm | 0.012937 | 0.012937 | 0.012937 | 0.0 | 2.88 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.08 Other | | 0.03382 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1014409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014409 -524.77012 -524.77012 -55.468383 373.24665 -50.215373 -489.43642 -524.77012 0 1014500 -524.77078 -524.77078 0.31927616 2.7784541 1.7550598 -3.5756855 -524.77078 0 1014600 -524.77079 -524.77079 0.30832101 1.2325509 -0.5867653 0.27917747 -524.77079 0 1014700 -524.77079 -524.77079 0.31193765 0.45367609 0.76592374 -0.28378687 -524.77079 0 1014800 -524.77079 -524.77079 -0.033427799 -0.015812712 -0.090501982 0.0060312969 -524.77079 0 1014900 -524.77079 -524.77079 -0.27304201 -0.35566616 -0.030736629 -0.43272324 -524.77079 0 1014951 -524.77079 -524.77079 0.0079721627 0.0012013551 0.03106258 -0.0083474473 -524.77079 0 Loop time of 0.464128 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 = -524.770121774 -524.770786207 -524.770786207 Force two-norm initial, final = 0.496674 2.56617e-05 Force max component initial, final = 0.388724 2.46693e-05 Final line search alpha, max atom move = 1 2.46693e-05 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39992 | 0.39992 | 0.39992 | 0.0 | 86.16 Neigh | 0.01523 | 0.01523 | 0.01523 | 0.0 | 3.28 Comm | 0.012679 | 0.012679 | 0.012679 | 0.0 | 2.73 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.08 Other | | 0.03586 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1014951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014951 -524.78766 -524.78766 -20.485825 335.49945 -25.883472 -371.07345 -524.78766 0 1015000 -524.78788 -524.78788 6.4682503 8.8119401 20.155086 -9.5622755 -524.78788 0 1015100 -524.78792 -524.78792 -0.78299479 -1.0461843 -0.57705241 -0.72574765 -524.78792 0 1015200 -524.78792 -524.78792 0.13207082 0.22274986 0.08998973 0.08347288 -524.78792 0 1015300 -524.78792 -524.78792 0.12296259 0.038572422 0.17207655 0.15823881 -524.78792 0 1015400 -524.78792 -524.78792 0.00021049357 -0.0023147072 0.0027586793 0.00018750855 -524.78792 0 1015500 -524.78792 -524.78792 0.00010869695 3.7898707e-05 -0.00062472028 0.00091291241 -524.78792 0 1015597 -524.78792 -524.78792 -1.3908064e-06 -2.1490868e-06 -2.0233076e-07 -1.8210017e-06 -524.78792 0 Loop time of 0.56112 on 1 procs for 646 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 = -524.787659064 -524.787917717 -524.787917717 Force two-norm initial, final = 0.399148 3.01975e-09 Force max component initial, final = 0.294684 1.7063e-09 Final line search alpha, max atom move = 1 1.7063e-09 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47838 | 0.47838 | 0.47838 | 0.0 | 85.25 Neigh | 0.02365 | 0.02365 | 0.02365 | 0.0 | 4.21 Comm | 0.015616 | 0.015616 | 0.015616 | 0.0 | 2.78 Output | 7.2479e-05 | 7.2479e-05 | 7.2479e-05 | 0.0 | 0.01 Modify | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.09 Other | | 0.04289 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 1015597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015597 -524.77636 -524.77636 22.563454 213.06218 -55.690827 -89.680994 -524.77636 0 1015600 -524.77639 -524.77639 -64.449341 -18.607461 98.24373 -272.98429 -524.77639 0 1015700 -524.77646 -524.77646 -0.14466727 0.4480263 -0.34097623 -0.54105189 -524.77646 0 1015800 -524.77646 -524.77646 0.0025054352 -0.13989645 0.046076059 0.10133669 -524.77646 0 1015851 -524.77646 -524.77646 -0.009452993 -0.01169185 -0.0084542845 -0.0082128444 -524.77646 0 Loop time of 0.213701 on 1 procs for 254 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 = -524.776359002 -524.776458422 -524.776458422 Force two-norm initial, final = 0.197384 1.64752e-05 Force max component initial, final = 0.169191 9.28375e-06 Final line search alpha, max atom move = 1 9.28375e-06 Iterations, force evaluations = 254 508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18764 | 0.18764 | 0.18764 | 0.0 | 87.81 Neigh | 0.0031176 | 0.0031176 | 0.0031176 | 0.0 | 1.46 Comm | 0.0057383 | 0.0057383 | 0.0057383 | 0.0 | 2.69 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.02 Modify | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.09 Other | | 0.01697 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 1015851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015851 -524.73202 -524.73202 62.238057 43.003538 -96.822168 240.5328 -524.73202 0 1015900 -524.73264 -524.73264 7.326949 1.400552 23.37095 -2.7906546 -524.73264 0 1016000 -524.73265 -524.73265 -0.19954006 -1.039361 3.3604499 -2.919709 -524.73265 0 1016080 -524.73265 -524.73265 -0.095768424 -0.1008102 -0.177614 -0.0088810647 -524.73265 0 Loop time of 0.207364 on 1 procs for 229 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 = -524.732023303 -524.732652428 -524.732652428 Force two-norm initial, final = 0.24383 0.000173054 Force max component initial, final = 0.191008 0.00014106 Final line search alpha, max atom move = 1 0.00014106 Iterations, force evaluations = 229 458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1701 | 0.1701 | 0.1701 | 0.0 | 82.03 Neigh | 0.015485 | 0.015485 | 0.015485 | 0.0 | 7.47 Comm | 0.0061452 | 0.0061452 | 0.0061452 | 0.0 | 2.96 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.01 Modify | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.08 Other | | 0.01545 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 1016080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016080 -524.65644 -524.65644 150.7321 -46.774578 -67.815277 566.78617 -524.65644 0 1016100 -524.65809 -524.65809 52.313781 34.506759 69.859527 52.575059 -524.65809 0 1016200 -524.65834 -524.65834 2.5706261 25.787494 -11.43019 -6.6454261 -524.65834 0 1016300 -524.65835 -524.65835 1.7114208 -1.1689962 4.7919722 1.5112865 -524.65835 0 1016400 -524.65835 -524.65835 0.45429349 0.3138202 0.0009717057 1.0480886 -524.65835 0 1016500 -524.65835 -524.65835 -0.023138471 -0.1348538 0.008855885 0.056582506 -524.65835 0 1016599 -524.65835 -524.65835 -4.7033945e-05 -0.00012342988 0.00024045017 -0.00025812212 -524.65835 0 Loop time of 0.466913 on 1 procs for 519 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 = -524.656442307 -524.658354277 -524.658354277 Force two-norm initial, final = 0.497255 3.74112e-07 Force max component initial, final = 0.450127 2.04975e-07 Final line search alpha, max atom move = 1 2.04975e-07 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38408 | 0.38408 | 0.38408 | 0.0 | 82.26 Neigh | 0.034299 | 0.034299 | 0.034299 | 0.0 | 7.35 Comm | 0.013573 | 0.013573 | 0.013573 | 0.0 | 2.91 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.08 Other | | 0.03451 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1016599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016599 -524.5573 -524.5573 240.78287 -86.138471 -15.642042 824.12912 -524.5573 0 1016600 -524.55742 -524.55742 -234.533 -264.54133 -239.78961 -199.26807 -524.55742 0 1016700 -524.5608 -524.5608 -8.3267259 -17.135288 -7.7459976 -0.098892027 -524.5608 0 1016800 -524.56081 -524.56081 0.6847995 -0.7832875 1.2467995 1.5908865 -524.56081 0 1016900 -524.56081 -524.56081 -0.43283743 -1.0551735 0.083560404 -0.32689918 -524.56081 0 1017000 -524.56081 -524.56081 -0.088185368 0.26255431 -0.052491642 -0.47461878 -524.56081 0 1017100 -524.56081 -524.56081 0.29878421 0.6275668 -0.0089231595 0.277709 -524.56081 0 1017200 -524.56081 -524.56081 0.065478911 0.050427626 0.12528013 0.020728972 -524.56081 0 1017300 -524.56081 -524.56081 0.014486514 -0.038317572 0.0033844608 0.078392652 -524.56081 0 1017369 -524.56081 -524.56081 9.6202388e-05 -0.0013391063 0.0014446298 0.00018308359 -524.56081 0 Loop time of 0.688121 on 1 procs for 770 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.557303301 -524.56080623 -524.56080623 Force two-norm initial, final = 0.70912 1.96888e-06 Force max component initial, final = 0.654623 1.14781e-06 Final line search alpha, max atom move = 1 1.14781e-06 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59611 | 0.59611 | 0.59611 | 0.0 | 86.63 Neigh | 0.022275 | 0.022275 | 0.022275 | 0.0 | 3.24 Comm | 0.018172 | 0.018172 | 0.018172 | 0.0 | 2.64 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.08 Other | | 0.0509 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 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 : 1017369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017369 -524.44506 -524.44506 326.44993 -68.298352 47.026047 1000.6221 -524.44506 0 1017400 -524.4495 -524.4495 -2.2921734 95.937087 -13.963728 -88.84988 -524.4495 0 1017500 -524.44987 -524.44987 -0.58375706 -6.3690441 27.064816 -22.447043 -524.44987 0 1017600 -524.4499 -524.4499 2.3487607 0.49901307 2.138247 4.4090222 -524.4499 0 1017700 -524.4499 -524.4499 1.9274352 2.2851568 2.7733428 0.72380606 -524.4499 0 1017800 -524.44991 -524.44991 -0.014275051 0.020882404 -0.13859604 0.074888488 -524.44991 0 1017900 -524.44991 -524.44991 -0.0093886315 -0.00071287067 0.0071719004 -0.034624924 -524.44991 0 1017912 -524.44991 -524.44991 0.0022732666 -0.002195802 0.0041112137 0.004904388 -524.44991 0 Loop time of 0.52765 on 1 procs for 543 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.445062394 -524.44990588 -524.44990588 Force two-norm initial, final = 0.855249 6.39669e-06 Force max component initial, final = 0.795041 3.89641e-06 Final line search alpha, max atom move = 1 3.89641e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40348 | 0.40348 | 0.40348 | 0.0 | 76.47 Neigh | 0.070242 | 0.070242 | 0.070242 | 0.0 | 13.31 Comm | 0.01688 | 0.01688 | 0.01688 | 0.0 | 3.20 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.00040746 | 0.00040746 | 0.00040746 | 0.0 | 0.08 Other | | 0.03656 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 182 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 : 1017912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017912 -524.33004 -524.33004 401.27763 -3.5349232 112.5732 1094.7946 -524.33004 0 1018000 -524.33543 -524.33543 22.112905 -24.975952 104.19571 -12.881045 -524.33543 0 1018100 -524.33549 -524.33549 -6.4027329 2.1410291 -4.564677 -16.784551 -524.33549 0 1018200 -524.33549 -524.33549 -1.064163 -2.0740405 0.29832103 -1.4167694 -524.33549 0 1018300 -524.33549 -524.33549 -0.019612504 -0.065150269 0.053112237 -0.04679948 -524.33549 0 1018400 -524.33549 -524.33549 -0.032762035 -0.02091387 -0.047152701 -0.030219533 -524.33549 0 1018409 -524.33549 -524.33549 0.0065268558 0.020932306 0.031628901 -0.032980639 -524.33549 0 Loop time of 0.462873 on 1 procs for 497 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.330041964 -524.335494744 -524.335494744 Force two-norm initial, final = 0.934833 4.01408e-05 Force max component initial, final = 0.870162 2.62128e-05 Final line search alpha, max atom move = 1 2.62128e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36669 | 0.36669 | 0.36669 | 0.0 | 79.22 Neigh | 0.048294 | 0.048294 | 0.048294 | 0.0 | 10.43 Comm | 0.014271 | 0.014271 | 0.014271 | 0.0 | 3.08 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.08 Other | | 0.03317 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 126 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 : 1018409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018409 -524.21895 -524.21895 313.89467 -121.32596 61.159426 1001.8505 -524.21895 0 1018500 -524.22368 -524.22368 0.56816133 0.65044354 18.40132 -17.34728 -524.22368 0 1018600 -524.22373 -524.22373 -4.0467599 -2.8266179 -4.6971728 -4.6164889 -524.22373 0 1018700 -524.22373 -524.22373 0.45947432 2.1054642 -2.0464889 1.3194477 -524.22373 0 1018800 -524.22373 -524.22373 -0.067352352 0.288266 -0.7048588 0.21453574 -524.22373 0 1018900 -524.22373 -524.22373 -0.95852094 -0.67610744 -1.651512 -0.54794339 -524.22373 0 1019000 -524.22373 -524.22373 -0.01209185 -0.11522155 0.069906692 0.009039313 -524.22373 0 1019100 -524.22373 -524.22373 -0.011398563 0.0079561056 -0.0060853612 -0.036066433 -524.22373 0 1019200 -524.22373 -524.22373 2.5309204e-05 -4.2443128e-05 4.7793951e-05 7.057679e-05 -524.22373 0 1019235 -524.22373 -524.22373 8.4359115e-05 -0.00016126402 3.1693843e-05 0.00038264752 -524.22373 0 Loop time of 0.717985 on 1 procs for 826 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.218953496 -524.223732202 -524.223732202 Force two-norm initial, final = 0.862971 3.39232e-07 Force max component initial, final = 0.796619 3.04242e-07 Final line search alpha, max atom move = 1 3.04242e-07 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61346 | 0.61346 | 0.61346 | 0.0 | 85.44 Neigh | 0.029376 | 0.029376 | 0.029376 | 0.0 | 4.09 Comm | 0.019764 | 0.019764 | 0.019764 | 0.0 | 2.75 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.08 Other | | 0.05469 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1019235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019235 -524.11194 -524.11194 233.12079 -239.85576 27.731876 911.48625 -524.11194 0 1019300 -524.11583 -524.11583 8.4529653 -6.7258678 22.62817 9.4565934 -524.11583 0 1019400 -524.11589 -524.11589 -1.751638 -3.4135275 -2.1017802 0.26039377 -524.11589 0 1019500 -524.11589 -524.11589 -0.50414452 -1.2043333 -0.75899244 0.45089218 -524.11589 0 1019600 -524.11589 -524.11589 -0.080306723 -2.076188 1.1190085 0.71625939 -524.11589 0 1019700 -524.11589 -524.11589 0.012669321 0.020781783 0.058992071 -0.041765892 -524.11589 0 1019731 -524.11589 -524.11589 -0.025482125 -0.032528166 -0.032401575 -0.011516634 -524.11589 0 Loop time of 0.43595 on 1 procs for 496 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.111937451 -524.115892894 -524.115892894 Force two-norm initial, final = 0.801929 5.02971e-05 Force max component initial, final = 0.725009 2.58838e-05 Final line search alpha, max atom move = 1 2.58838e-05 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36877 | 0.36877 | 0.36877 | 0.0 | 84.59 Neigh | 0.021608 | 0.021608 | 0.021608 | 0.0 | 4.96 Comm | 0.012177 | 0.012177 | 0.012177 | 0.0 | 2.79 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.01 Modify | 0.0003643 | 0.0003643 | 0.0003643 | 0.0 | 0.08 Other | | 0.03297 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1019731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019731 -524.01242 -524.01242 239.32634 -157.91604 22.996 852.89906 -524.01242 0 1019800 -524.01584 -524.01584 43.532968 -43.343029 101.37628 72.565651 -524.01584 0 1019900 -524.01589 -524.01589 -5.0963217 -2.8318679 -3.8304141 -8.6266831 -524.01589 0 1020000 -524.01589 -524.01589 4.7324277 1.7646366 6.4089293 6.0237172 -524.01589 0 1020100 -524.01589 -524.01589 -0.0072474121 -0.06318318 -0.077883494 0.11932444 -524.01589 0 1020200 -524.01589 -524.01589 0.025468003 0.026087195 0.033461608 0.016855207 -524.01589 0 1020219 -524.01589 -524.01589 -0.0018307929 -0.0014754996 0.0054699898 -0.0094868689 -524.01589 0 Loop time of 0.437984 on 1 procs for 488 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 = -524.012423538 -524.015888852 -524.015888852 Force two-norm initial, final = 0.73779 9.93186e-06 Force max component initial, final = 0.678602 7.54771e-06 Final line search alpha, max atom move = 1 7.54771e-06 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36296 | 0.36296 | 0.36296 | 0.0 | 82.87 Neigh | 0.029031 | 0.029031 | 0.029031 | 0.0 | 6.63 Comm | 0.012681 | 0.012681 | 0.012681 | 0.0 | 2.90 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.02 Modify | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 0.08 Other | | 0.03288 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1020219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020219 -523.92662 -523.92662 240.13765 -22.351453 -21.444505 764.20891 -523.92662 0 1020300 -523.9294 -523.9294 11.654062 4.5269507 32.153939 -1.7187044 -523.9294 0 1020400 -523.92943 -523.92943 -1.688051 -2.6447919 -0.99677981 -1.4225812 -523.92943 0 1020500 -523.92943 -523.92943 0.12121547 0.65124662 0.73276158 -1.0203618 -523.92943 0 1020600 -523.92943 -523.92943 -0.02582609 0.019109502 -0.030646629 -0.065941141 -523.92943 0 1020700 -523.92943 -523.92943 -0.00068688685 0.00042933471 -0.00021849935 -0.0022714959 -523.92943 0 1020763 -523.92943 -523.92943 0.0011358883 0.00065017812 -0.00063129194 0.0033887786 -523.92943 0 Loop time of 0.482743 on 1 procs for 544 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.926619191 -523.929430583 -523.929430583 Force two-norm initial, final = 0.649729 2.92901e-06 Force max component initial, final = 0.60822 2.69701e-06 Final line search alpha, max atom move = 1 2.69701e-06 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40496 | 0.40496 | 0.40496 | 0.0 | 83.89 Neigh | 0.026777 | 0.026777 | 0.026777 | 0.0 | 5.55 Comm | 0.013808 | 0.013808 | 0.013808 | 0.0 | 2.86 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.01 Modify | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.09 Other | | 0.0367 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 1020763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020763 -523.86014 -523.86014 247.3718 153.1218 -71.87246 660.86606 -523.86014 0 1020800 -523.86204 -523.86204 -6.360544 114.75976 -14.830293 -119.0111 -523.86204 0 1020900 -523.86225 -523.86225 16.793127 -4.049167 39.684275 14.744272 -523.86225 0 1021000 -523.86226 -523.86226 0.55938563 -0.43083088 1.5192561 0.58973168 -523.86226 0 1021100 -523.86226 -523.86226 -0.00029142152 -0.0014548485 0.0039069341 -0.0033263501 -523.86226 0 1021141 -523.86226 -523.86226 1.5127884e-07 -2.9193271e-05 2.9724376e-05 -7.7268874e-08 -523.86226 0 Loop time of 0.357452 on 1 procs for 378 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 = -523.86013713 -523.862258506 -523.862258506 Force two-norm initial, final = 0.575006 1.55482e-07 Force max component initial, final = 0.526135 3.22857e-08 Final line search alpha, max atom move = 1 3.22857e-08 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28089 | 0.28089 | 0.28089 | 0.0 | 78.58 Neigh | 0.03985 | 0.03985 | 0.03985 | 0.0 | 11.15 Comm | 0.011085 | 0.011085 | 0.011085 | 0.0 | 3.10 Output | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.01 Modify | 0.00029564 | 0.00029564 | 0.00029564 | 0.0 | 0.08 Other | | 0.02529 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19566 ave 19566 max 19566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19566 Ave neighs/atom = 168.672 Neighbor list builds = 102 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 : 1021141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021141 -523.81647 -523.81647 210.45584 204.64588 -89.77441 516.49606 -523.81647 0 1021200 -523.81766 -523.81766 -35.609574 -62.277832 2.4692383 -47.020129 -523.81766 0 1021300 -523.81774 -523.81774 -0.55053376 -0.50998732 -0.42761079 -0.71400317 -523.81774 0 1021400 -523.81774 -523.81774 -0.040232761 -0.11469056 0.081871553 -0.087879272 -523.81774 0 1021495 -523.81774 -523.81774 -0.0042230483 -0.0048004615 -0.005269191 -0.0025994923 -523.81774 0 Loop time of 0.324194 on 1 procs for 354 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.816466244 -523.817737215 -523.817737215 Force two-norm initial, final = 0.469271 7.02336e-06 Force max component initial, final = 0.411328 4.19769e-06 Final line search alpha, max atom move = 1 4.19769e-06 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2628 | 0.2628 | 0.2628 | 0.0 | 81.06 Neigh | 0.027933 | 0.027933 | 0.027933 | 0.0 | 8.62 Comm | 0.0096269 | 0.0096269 | 0.0096269 | 0.0 | 2.97 Output | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.01 Modify | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.08 Other | | 0.02355 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 72 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1021495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021495 -523.79255 -523.79255 66.291638 -23.578713 -76.7487 299.20233 -523.79255 0 1021500 -523.79274 -523.79274 -83.170596 -78.933263 -58.026176 -112.55235 -523.79274 0 1021600 -523.79293 -523.79293 2.1429902 1.9636029 6.7681612 -2.3027936 -523.79293 0 1021700 -523.79293 -523.79293 0.31457795 0.18001603 0.37151876 0.39219906 -523.79293 0 1021800 -523.79293 -523.79293 0.058762191 0.049568919 0.057211333 0.069506321 -523.79293 0 1021900 -523.79293 -523.79293 0.023204923 0.024702147 0.027292136 0.017620485 -523.79293 0 1022000 -523.79293 -523.79293 0.0034388147 -0.0076968551 0.007473581 0.010539718 -523.79293 0 1022065 -523.79293 -523.79293 -0.0044398721 -0.0067736442 -0.00089229738 -0.0056536748 -523.79293 0 Loop time of 0.492003 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 = -523.792545431 -523.792932633 -523.792932633 Force two-norm initial, final = 0.256938 7.15473e-06 Force max component initial, final = 0.238343 5.39656e-06 Final line search alpha, max atom move = 1 5.39656e-06 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4232 | 0.4232 | 0.4232 | 0.0 | 86.02 Neigh | 0.017073 | 0.017073 | 0.017073 | 0.0 | 3.47 Comm | 0.013378 | 0.013378 | 0.013378 | 0.0 | 2.72 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.02 Modify | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.09 Other | | 0.03783 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 1022065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022065 -523.78434 -523.78434 36.756944 -13.778168 -41.280659 165.32966 -523.78434 0 1022100 -523.78441 -523.78441 -2.4879554 -0.52086277 -6.4086903 -0.53431303 -523.78441 0 1022200 -523.78443 -523.78443 -0.10350496 0.08281166 -0.19817507 -0.19515146 -523.78443 0 1022300 -523.78443 -523.78443 -0.010035146 -0.016137884 0.0097303198 -0.023697874 -523.78443 0 1022400 -523.78443 -523.78443 -0.0040526725 -0.0045105848 -0.010856487 0.0032090545 -523.78443 0 1022450 -523.78443 -523.78443 -0.0068668483 -0.0058273612 -0.010103847 -0.0046693363 -523.78443 0 Loop time of 0.326099 on 1 procs for 385 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 = -523.784341786 -523.784425998 -523.784425998 Force two-norm initial, final = 0.138753 1.00987e-05 Force max component initial, final = 0.131718 8.0504e-06 Final line search alpha, max atom move = 1 8.0504e-06 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28145 | 0.28145 | 0.28145 | 0.0 | 86.31 Neigh | 0.010018 | 0.010018 | 0.010018 | 0.0 | 3.07 Comm | 0.0089426 | 0.0089426 | 0.0089426 | 0.0 | 2.74 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.08 Other | | 0.02536 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 1022450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022450 -523.79212 -523.79212 44.5237 77.042657 1.900288 54.628157 -523.79212 0 1022500 -523.79213 -523.79213 -8.7451071 -6.0376475 -6.5086873 -13.688986 -523.79213 0 1022600 -523.79213 -523.79213 -0.015482086 -0.035725954 0.008255083 -0.018975386 -523.79213 0 1022700 -523.79213 -523.79213 -0.0035008748 -0.00046925256 -0.0049639958 -0.0050693762 -523.79213 0 1022800 -523.79213 -523.79213 -0.00018550242 -0.00025049244 -0.00026816417 -3.7850638e-05 -523.79213 0 1022862 -523.79213 -523.79213 2.7857233e-06 3.6008777e-06 6.0952382e-06 -1.338946e-06 -523.79213 0 Loop time of 0.340145 on 1 procs for 412 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.792122924 -523.792132149 -523.792132149 Force two-norm initial, final = 0.0768383 5.75713e-09 Force max component initial, final = 0.0613838 4.85658e-09 Final line search alpha, max atom move = 1 4.85658e-09 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30143 | 0.30143 | 0.30143 | 0.0 | 88.62 Neigh | 0.002326 | 0.002326 | 0.002326 | 0.0 | 0.68 Comm | 0.0089962 | 0.0089962 | 0.0089962 | 0.0 | 2.64 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.01 Modify | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.09 Other | | 0.02706 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1022862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022862 -523.81601 -523.81601 11.779761 93.056252 35.463709 -93.180679 -523.81601 0 1022900 -523.81616 -523.81616 -3.0714092 0.80337087 -13.923169 3.9055707 -523.81616 0 1023000 -523.81617 -523.81617 -0.88419431 -4.6910297 6.044188 -4.0057413 -523.81617 0 1023100 -523.81617 -523.81617 -0.32780122 -0.04502783 -0.35111134 -0.5872645 -523.81617 0 1023200 -523.81617 -523.81617 -0.012233417 -0.034078638 0.0015741642 -0.0041957757 -523.81617 0 1023204 -523.81617 -523.81617 -0.01127544 -0.016756451 0.01602178 -0.033091649 -523.81617 0 Loop time of 0.300171 on 1 procs for 342 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.816005479 -523.816168731 -523.816168731 Force two-norm initial, final = 0.123123 3.3737e-05 Force max component initial, final = 0.0742437 2.63671e-05 Final line search alpha, max atom move = 1 2.63671e-05 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25148 | 0.25148 | 0.25148 | 0.0 | 83.78 Neigh | 0.016998 | 0.016998 | 0.016998 | 0.0 | 5.66 Comm | 0.0085998 | 0.0085998 | 0.0085998 | 0.0 | 2.86 Output | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.02 Modify | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.08 Other | | 0.0228 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 1023204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023204 -523.85889 -523.85889 -148.95664 -136.90526 39.859206 -349.82386 -523.85889 0 1023300 -523.85986 -523.85986 -2.3498112 -33.153416 2.1348821 23.969101 -523.85986 0 1023400 -523.85987 -523.85987 -0.37638138 -0.092719069 1.6772331 -2.7136581 -523.85987 0 1023500 -523.85987 -523.85987 -0.035123773 -0.50742515 -0.12092761 0.52298144 -523.85987 0 1023600 -523.85987 -523.85987 -0.020346017 -0.036560962 -0.07270643 0.048229341 -523.85987 0 1023700 -523.85987 -523.85987 -5.738359e-05 -4.4487773e-05 -5.975425e-05 -6.7908745e-05 -523.85987 0 1023800 -523.85987 -523.85987 -1.3797148e-06 -7.5614724e-07 -4.1820298e-07 -2.9647941e-06 -523.85987 0 1023848 -523.85987 -523.85987 -6.5654266e-08 1.8300499e-07 1.9085252e-07 -5.7082031e-07 -523.85987 0 Loop time of 0.556608 on 1 procs for 644 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.858888834 -523.859868426 -523.859868426 Force two-norm initial, final = 0.32527 5.09982e-10 Force max component initial, final = 0.278714 4.54775e-10 Final line search alpha, max atom move = 1 4.54775e-10 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47216 | 0.47216 | 0.47216 | 0.0 | 84.83 Neigh | 0.024916 | 0.024916 | 0.024916 | 0.0 | 4.48 Comm | 0.015656 | 0.015656 | 0.015656 | 0.0 | 2.81 Output | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.01 Modify | 0.00042772 | 0.00042772 | 0.00042772 | 0.0 | 0.08 Other | | 0.04338 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1023848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023848 -523.92442 -523.92442 -230.72634 -139.97897 9.2351139 -561.43515 -523.92442 0 1023900 -523.92627 -523.92627 38.934316 -14.499589 89.783325 41.519211 -523.92627 0 1024000 -523.92644 -523.92644 6.0926559 -7.327151 16.215877 9.3892414 -523.92644 0 1024100 -523.92645 -523.92645 0.60405093 -0.41405882 5.1237813 -2.8975697 -523.92645 0 1024200 -523.92645 -523.92645 -0.52843925 -0.34672357 -0.031873222 -1.206721 -523.92645 0 1024300 -523.92645 -523.92645 -0.2785789 -0.16949391 -0.17743471 -0.48880808 -523.92645 0 1024400 -523.92645 -523.92645 -0.2250987 -0.36083546 -0.099048346 -0.21541229 -523.92645 0 1024500 -523.92645 -523.92645 0.068913845 -0.068406023 0.086516144 0.18863141 -523.92645 0 1024600 -523.92645 -523.92645 0.007903802 0.010865873 0.004723136 0.0081223964 -523.92645 0 1024660 -523.92645 -523.92645 0.00012913533 -1.2642249e-05 0.00023072239 0.00016932585 -523.92645 0 Loop time of 0.731758 on 1 procs for 812 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.924423621 -523.926452494 -523.926452494 Force two-norm initial, final = 0.493385 3.89566e-07 Force max component initial, final = 0.447201 1.8371e-07 Final line search alpha, max atom move = 1 1.8371e-07 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60361 | 0.60361 | 0.60361 | 0.0 | 82.49 Neigh | 0.049806 | 0.049806 | 0.049806 | 0.0 | 6.81 Comm | 0.021661 | 0.021661 | 0.021661 | 0.0 | 2.96 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.01 Modify | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 0.09 Other | | 0.05595 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 126 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 : 1024660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024660 -524.01008 -524.01008 -250.57194 12.303115 -42.777695 -721.24125 -524.01008 0 1024700 -524.01262 -524.01262 27.443143 -88.325318 73.172662 97.482085 -524.01262 0 1024800 -524.01297 -524.01297 7.8880876 -12.5748 24.350328 11.888734 -524.01297 0 1024900 -524.01298 -524.01298 0.69555206 3.2722778 0.47321736 -1.658839 -524.01298 0 1025000 -524.01298 -524.01298 -1.3351548 -0.15858824 -2.3605226 -1.4863535 -524.01298 0 1025100 -524.01298 -524.01298 0.08034693 0.10159449 0.10562042 0.033825884 -524.01298 0 1025200 -524.01298 -524.01298 0.0082295309 0.0046975997 -0.0010870263 0.021078019 -524.01298 0 1025249 -524.01298 -524.01298 0.0050594523 0.0088656103 0.0039344044 0.0023783423 -524.01298 0 Loop time of 0.532981 on 1 procs for 589 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.010075959 -524.012981738 -524.012981738 Force two-norm initial, final = 0.614213 8.08586e-06 Force max component initial, final = 0.574298 7.05671e-06 Final line search alpha, max atom move = 1 7.05671e-06 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43221 | 0.43221 | 0.43221 | 0.0 | 81.09 Neigh | 0.044843 | 0.044843 | 0.044843 | 0.0 | 8.41 Comm | 0.016005 | 0.016005 | 0.016005 | 0.0 | 3.00 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.02 Modify | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.09 Other | | 0.03938 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 116 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1025249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025249 -524.11026 -524.11026 -262.30102 145.15089 -70.086805 -861.96715 -524.11026 0 1025300 -524.1138 -524.1138 72.913779 -2.0544309 162.00506 58.790712 -524.1138 0 1025400 -524.11396 -524.11396 1.1259439 1.5443102 3.2783393 -1.4448176 -524.11396 0 1025500 -524.11396 -524.11396 -3.9996911 -3.5864713 -4.206014 -4.206588 -524.11396 0 1025600 -524.11396 -524.11396 0.013648211 -0.0058127617 0.013996588 0.032760806 -524.11396 0 1025666 -524.11396 -524.11396 -0.00046744059 -0.00038079976 -0.00048059101 -0.00054093101 -524.11396 0 Loop time of 0.368258 on 1 procs for 417 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.110261935 -524.113959996 -524.113959996 Force two-norm initial, final = 0.740412 1.05536e-06 Force max component initial, final = 0.686113 4.30601e-07 Final line search alpha, max atom move = 1 4.30601e-07 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30542 | 0.30542 | 0.30542 | 0.0 | 82.94 Neigh | 0.023936 | 0.023936 | 0.023936 | 0.0 | 6.50 Comm | 0.010705 | 0.010705 | 0.010705 | 0.0 | 2.91 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.09 Other | | 0.02781 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1025666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025666 -524.21939 -524.21939 -272.21526 226.1518 -60.320213 -982.47735 -524.21939 0 1025700 -524.22337 -524.22337 41.704184 -26.344571 -159.29792 310.75504 -524.22337 0 1025800 -524.22373 -524.22373 15.154216 24.382104 -7.4978097 28.578352 -524.22373 0 1025900 -524.22373 -524.22373 -0.70939458 -0.70216421 -0.22751899 -1.1985005 -524.22373 0 1026000 -524.22373 -524.22373 0.092356047 0.13526142 0.20333408 -0.061527358 -524.22373 0 1026100 -524.22373 -524.22373 0.011197103 0.013820684 -0.00067306327 0.020443688 -524.22373 0 1026134 -524.22373 -524.22373 0.00013555102 0.00063778267 -0.0011218917 0.00089076214 -524.22373 0 Loop time of 0.409661 on 1 procs for 468 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.219387241 -524.223733553 -524.223733553 Force two-norm initial, final = 0.848276 1.86968e-06 Force max component initial, final = 0.781768 8.92443e-07 Final line search alpha, max atom move = 1 8.92443e-07 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34301 | 0.34301 | 0.34301 | 0.0 | 83.73 Neigh | 0.023527 | 0.023527 | 0.023527 | 0.0 | 5.74 Comm | 0.01168 | 0.01168 | 0.01168 | 0.0 | 2.85 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.0003705 | 0.0003705 | 0.0003705 | 0.0 | 0.09 Other | | 0.03102 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 61 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1026134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026134 -524.33297 -524.33297 -373.28002 102.88779 -88.689125 -1134.0387 -524.33297 0 1026200 -524.33819 -524.33819 -14.79638 8.2643045 -20.892574 -31.760871 -524.33819 0 1026300 -524.33831 -524.33831 -1.808221 -3.3301174 -1.4500566 -0.64448901 -524.33831 0 1026400 -524.33832 -524.33832 -1.7406613 0.14492995 -2.0015385 -3.3653752 -524.33832 0 1026500 -524.33832 -524.33832 -1.5065807 -0.86113079 -2.7924489 -0.86616242 -524.33832 0 1026600 -524.33832 -524.33832 0.0072981111 -0.018393406 -0.0065466885 0.046834428 -524.33832 0 1026672 -524.33832 -524.33832 -0.00085708177 0.00062367587 -0.0026649373 -0.00052998385 -524.33832 0 Loop time of 0.475984 on 1 procs for 538 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.332968522 -524.33831676 -524.33831676 Force two-norm initial, final = 0.957424 3.0037e-06 Force max component initial, final = 0.902068 2.11908e-06 Final line search alpha, max atom move = 1 2.11908e-06 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39151 | 0.39151 | 0.39151 | 0.0 | 82.25 Neigh | 0.033674 | 0.033674 | 0.033674 | 0.0 | 7.07 Comm | 0.01427 | 0.01427 | 0.01427 | 0.0 | 3.00 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.01 Modify | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.08 Other | | 0.03607 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 90 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1026672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026672 -524.45073 -524.45073 -528.18337 -75.376174 -108.79235 -1400.3816 -524.45073 0 1026700 -524.45712 -524.45712 -150.08545 -150.6175 -175.12515 -124.5137 -524.45712 0 1026800 -524.45815 -524.45815 5.4916917 7.7219522 3.8947226 4.8584005 -524.45815 0 1026900 -524.45818 -524.45818 -1.3762438 -1.252836 -2.0236256 -0.85226996 -524.45818 0 1027000 -524.45818 -524.45818 -0.89950571 -1.3884485 -0.22394178 -1.0861269 -524.45818 0 1027100 -524.45818 -524.45818 0.00099507375 0.0012211925 0.00070968901 0.0010543398 -524.45818 0 1027200 -524.45818 -524.45818 -7.2023697e-06 1.9788711e-05 -1.7865611e-05 -2.3530209e-05 -524.45818 0 1027211 -524.45818 -524.45818 -1.8544924e-05 -2.8379978e-05 -4.0218176e-05 1.2963381e-05 -524.45818 0 Loop time of 0.484002 on 1 procs for 539 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.450732388 -524.458178497 -524.458178497 Force two-norm initial, final = 1.1667 4.05965e-08 Force max component initial, final = 1.1135 3.19623e-08 Final line search alpha, max atom move = 1 3.19623e-08 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38954 | 0.38954 | 0.38954 | 0.0 | 80.48 Neigh | 0.043433 | 0.043433 | 0.043433 | 0.0 | 8.97 Comm | 0.014797 | 0.014797 | 0.014797 | 0.0 | 3.06 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00037265 | 0.00037265 | 0.00037265 | 0.0 | 0.08 Other | | 0.03578 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1027211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027211 -524.57328 -524.57328 -604.79417 -110.51931 -74.03014 -1629.833 -524.57328 0 1027300 -524.58152 -524.58152 -30.281441 -17.065174 -31.042321 -42.736828 -524.58152 0 1027400 -524.58157 -524.58157 -1.5402882 -1.7678023 -0.71102537 -2.1420369 -524.58157 0 1027500 -524.58157 -524.58157 -0.59940803 -1.0676658 -0.6985873 -0.03197095 -524.58157 0 1027600 -524.58157 -524.58157 0.78986564 1.6243091 -2.5903531 3.3356409 -524.58157 0 1027700 -524.58157 -524.58157 0.077861391 -0.26934615 0.10592592 0.3970044 -524.58157 0 1027711 -524.58157 -524.58157 -0.04282622 -0.012889341 -0.028118835 -0.087470482 -524.58157 0 Loop time of 0.455181 on 1 procs for 500 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 = -524.57327968 -524.581574216 -524.581574216 Force two-norm initial, final = 1.34285 9.88314e-05 Force max component initial, final = 1.29525 6.95232e-05 Final line search alpha, max atom move = 1 6.95232e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36228 | 0.36228 | 0.36228 | 0.0 | 79.59 Neigh | 0.044965 | 0.044965 | 0.044965 | 0.0 | 9.88 Comm | 0.014051 | 0.014051 | 0.014051 | 0.0 | 3.09 Output | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.01 Modify | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.08 Other | | 0.03345 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 120 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1027711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027711 -524.6917 -524.6917 -496.08793 -44.662539 18.50927 -1462.1105 -524.6917 0 1027800 -524.69785 -524.69785 -8.7336142 -14.139928 -6.0392578 -6.0216567 -524.69785 0 1027900 -524.69792 -524.69792 -0.93216577 -0.87053651 -1.6639335 -0.26202726 -524.69792 0 1028000 -524.69793 -524.69793 -0.70995934 -0.1077535 -1.953408 -0.068716519 -524.69793 0 1028100 -524.69793 -524.69793 4.4690114e-05 -0.00032787808 0.00028284683 0.0001791016 -524.69793 0 1028133 -524.69793 -524.69793 -0.0017248462 -0.0016545779 -0.0018329718 -0.0016869889 -524.69793 0 Loop time of 0.376007 on 1 procs for 422 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.691702014 -524.697925744 -524.697925744 Force two-norm initial, final = 1.20054 2.37785e-06 Force max component initial, final = 1.16132 1.45521e-06 Final line search alpha, max atom move = 1 1.45521e-06 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30523 | 0.30523 | 0.30523 | 0.0 | 81.18 Neigh | 0.0305 | 0.0305 | 0.0305 | 0.0 | 8.11 Comm | 0.011459 | 0.011459 | 0.011459 | 0.0 | 3.05 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.01 Modify | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.08 Other | | 0.02847 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 1028133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028133 -524.7895 -524.7895 -366.84665 -47.060449 79.118064 -1132.5976 -524.7895 0 1028200 -524.79296 -524.79296 9.0359945 3.249617 12.819257 11.03911 -524.79296 0 1028300 -524.79308 -524.79308 -2.0154711 -3.1047816 2.2427541 -5.1843858 -524.79308 0 1028400 -524.79309 -524.79309 2.0975675 0.67689105 3.6094666 2.006345 -524.79309 0 1028500 -524.79309 -524.79309 -0.16665419 -0.076919614 -0.24350299 -0.17953995 -524.79309 0 1028600 -524.79309 -524.79309 7.7765605e-05 0.0008709519 0.00020971457 -0.00084736965 -524.79309 0 1028606 -524.79309 -524.79309 -0.00021122741 -0.0015473971 0.0024634026 -0.0015496878 -524.79309 0 Loop time of 0.420347 on 1 procs for 473 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.789499238 -524.793086026 -524.793086026 Force two-norm initial, final = 0.933466 3.50061e-06 Force max component initial, final = 0.899215 1.95514e-06 Final line search alpha, max atom move = 1 1.95514e-06 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34381 | 0.34381 | 0.34381 | 0.0 | 81.79 Neigh | 0.031272 | 0.031272 | 0.031272 | 0.0 | 7.44 Comm | 0.012649 | 0.012649 | 0.012649 | 0.0 | 3.01 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00035739 | 0.00035739 | 0.00035739 | 0.0 | 0.09 Other | | 0.0322 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1028606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028606 -524.85458 -524.85458 -265.44759 -136.266 105.07769 -765.15445 -524.85458 0 1028700 -524.85616 -524.85616 3.5506735 -8.010674 13.18968 5.4730139 -524.85616 0 1028800 -524.85617 -524.85617 5.1728333 4.9306725 8.7830349 1.8047924 -524.85617 0 1028900 -524.85617 -524.85617 -1.5334601 -3.4707426 -0.73274003 -0.39689748 -524.85617 0 1029000 -524.85617 -524.85617 0.14549903 0.62304025 -0.088844103 -0.097699057 -524.85617 0 1029090 -524.85617 -524.85617 0.00029321709 -0.007903757 0.0091292287 -0.00034582034 -524.85617 0 Loop time of 0.41633 on 1 procs for 484 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.854575377 -524.856169097 -524.856169097 Force two-norm initial, final = 0.643802 9.91847e-06 Force max component initial, final = 0.607315 7.24418e-06 Final line search alpha, max atom move = 1 7.24418e-06 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3488 | 0.3488 | 0.3488 | 0.0 | 83.78 Neigh | 0.022423 | 0.022423 | 0.022423 | 0.0 | 5.39 Comm | 0.012174 | 0.012174 | 0.012174 | 0.0 | 2.92 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.01 Modify | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.09 Other | | 0.03252 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 59 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 : 1029090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029090 -524.8823 -524.8823 -241.39578 -346.42105 53.956723 -431.723 -524.8823 0 1029100 -524.88267 -524.88267 -14.755779 21.721429 -29.671352 -36.317413 -524.88267 0 1029200 -524.88279 -524.88279 -1.8732581 4.3961384 2.9271424 -12.943055 -524.88279 0 1029300 -524.8828 -524.8828 1.3344949 0.69277881 2.6724757 0.63823001 -524.8828 0 1029400 -524.8828 -524.8828 -0.18788901 1.3361481 -0.32689948 -1.5729157 -524.8828 0 1029500 -524.8828 -524.8828 0.0096130616 -0.0087994489 0.039350731 -0.0017120969 -524.8828 0 1029562 -524.8828 -524.8828 -0.00028030436 0.0030451979 -0.013914569 0.010028458 -524.8828 0 Loop time of 0.395852 on 1 procs for 472 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.882297542 -524.882795689 -524.882795689 Force two-norm initial, final = 0.45076 1.39338e-05 Force max component initial, final = 0.3426 1.10397e-05 Final line search alpha, max atom move = 1 1.10397e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34016 | 0.34016 | 0.34016 | 0.0 | 85.93 Neigh | 0.013021 | 0.013021 | 0.013021 | 0.0 | 3.29 Comm | 0.011129 | 0.011129 | 0.011129 | 0.0 | 2.81 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00032353 | 0.00032353 | 0.00032353 | 0.0 | 0.08 Other | | 0.03115 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1029562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029562 -524.87403 -524.87403 -179.2669 -492.54295 46.728831 -91.986587 -524.87403 0 1029600 -524.87408 -524.87408 2.9028834 1.9692933 2.9669487 3.7724081 -524.87408 0 1029700 -524.87408 -524.87408 -0.56021026 -0.462705 -0.4064895 -0.81143627 -524.87408 0 1029800 -524.87408 -524.87408 0.011320408 -0.037648605 0.019435356 0.052174474 -524.87408 0 1029873 -524.87408 -524.87408 -0.0025101262 -0.0049495382 -0.00060296373 -0.0019778766 -524.87408 0 Loop time of 0.25481 on 1 procs for 311 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 = -524.874032523 -524.874082 -524.874082 Force two-norm initial, final = 0.3995 4.57123e-06 Force max component initial, final = 0.390805 3.92748e-06 Final line search alpha, max atom move = 1 3.92748e-06 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22492 | 0.22492 | 0.22492 | 0.0 | 88.27 Neigh | 0.002244 | 0.002244 | 0.002244 | 0.0 | 0.88 Comm | 0.0068879 | 0.0068879 | 0.0068879 | 0.0 | 2.70 Output | 3.7432e-05 | 3.7432e-05 | 3.7432e-05 | 0.0 | 0.01 Modify | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.08 Other | | 0.02051 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 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 : 1029873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029873 -524.83366 -524.83366 -58.487193 -524.99101 102.94635 246.58308 -524.83366 0 1029900 -524.83392 -524.83392 7.1058508 10.460754 3.6486076 7.2081907 -524.83392 0 1030000 -524.83393 -524.83393 0.52667838 1.9277479 2.8155886 -3.1633014 -524.83393 0 1030100 -524.83393 -524.83393 -0.48692411 -0.88472576 0.54051814 -1.1165647 -524.83393 0 1030200 -524.83393 -524.83393 -0.14801278 0.39430674 -0.74091983 -0.097425245 -524.83393 0 1030300 -524.83393 -524.83393 -0.0072465251 0.0028184578 -0.04001387 0.015455837 -524.83393 0 1030320 -524.83393 -524.83393 -0.0085803787 -0.0054729308 -0.0084676715 -0.011800534 -524.83393 0 Loop time of 0.37373 on 1 procs for 447 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 = -524.833662739 -524.833931175 -524.833931175 Force two-norm initial, final = 0.472399 1.36471e-05 Force max component initial, final = 0.416508 9.36091e-06 Final line search alpha, max atom move = 1 9.36091e-06 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.322 | 0.322 | 0.322 | 0.0 | 86.16 Neigh | 0.011288 | 0.011288 | 0.011288 | 0.0 | 3.02 Comm | 0.010415 | 0.010415 | 0.010415 | 0.0 | 2.79 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00030661 | 0.00030661 | 0.00030661 | 0.0 | 0.08 Other | | 0.02965 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1030320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030320 -524.76835 -524.76835 80.021493 -472.00367 170.17464 541.89351 -524.76835 0 1030400 -524.76932 -524.76932 7.148299 14.521987 22.182917 -15.260007 -524.76932 0 1030500 -524.76933 -524.76933 -0.54136556 1.447821 -1.7261279 -1.3457898 -524.76933 0 1030600 -524.76933 -524.76933 0.14109229 -0.53330954 0.42557316 0.53101324 -524.76933 0 1030700 -524.76933 -524.76933 -0.23545904 -0.30407577 -0.35856131 -0.043740051 -524.76933 0 1030792 -524.76933 -524.76933 0.0019058141 0.006389623 -0.002764093 0.0020919124 -524.76933 0 Loop time of 0.403742 on 1 procs for 472 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.768345445 -524.769330768 -524.769330768 Force two-norm initial, final = 0.602254 5.82176e-06 Force max component initial, final = 0.429911 5.07073e-06 Final line search alpha, max atom move = 1 5.07073e-06 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34228 | 0.34228 | 0.34228 | 0.0 | 84.78 Neigh | 0.0184 | 0.0184 | 0.0184 | 0.0 | 4.56 Comm | 0.011411 | 0.011411 | 0.011411 | 0.0 | 2.83 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.01 Modify | 0.0003624 | 0.0003624 | 0.0003624 | 0.0 | 0.09 Other | | 0.03124 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1030792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030792 -524.83683 -524.83683 -359.63314 -113.57226 -177.18675 -788.14042 -524.83683 0 1030800 -524.83804 -524.83804 148.33512 409.58963 -143.05816 178.47388 -524.83804 0 1030900 -524.83864 -524.83864 4.0345265 3.1006697 1.2044738 7.7984361 -524.83864 0 1031000 -524.83865 -524.83865 0.15159917 0.20495208 0.12167863 0.12816679 -524.83865 0 1031100 -524.83865 -524.83865 0.012779185 -0.0040456366 -0.027353262 0.069736454 -524.83865 0 1031200 -524.83865 -524.83865 -0.0012319574 -0.012088193 0.00048310409 0.0079092173 -524.83865 0 1031249 -524.83865 -524.83865 0.013827285 0.0098587755 0.021040906 0.010582172 -524.83865 0 Loop time of 0.401247 on 1 procs for 457 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 = -524.836825899 -524.838646216 -524.838646216 Force two-norm initial, final = 0.67369 2.08749e-05 Force max component initial, final = 0.625321 1.66904e-05 Final line search alpha, max atom move = 1 1.66904e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33263 | 0.33263 | 0.33263 | 0.0 | 82.90 Neigh | 0.026098 | 0.026098 | 0.026098 | 0.0 | 6.50 Comm | 0.011742 | 0.011742 | 0.011742 | 0.0 | 2.93 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.01 Modify | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.08 Other | | 0.0304 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1031249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031249 -524.76545 -524.76545 201.73856 -369.1484 287.84234 686.52174 -524.76545 0 1031300 -524.76688 -524.76688 22.752902 39.649299 -9.6691653 38.278572 -524.76688 0 1031400 -524.76692 -524.76692 -1.1108774 -1.8259806 -2.325289 0.81863748 -524.76692 0 1031500 -524.76692 -524.76692 -0.36481238 -1.2758725 0.87769199 -0.69625664 -524.76692 0 1031600 -524.76692 -524.76692 -0.088868995 -0.15761701 -0.082468832 -0.026521146 -524.76692 0 1031658 -524.76692 -524.76692 0.015966818 0.022815355 0.03125935 -0.0061742521 -524.76692 0 Loop time of 0.35506 on 1 procs for 409 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 = -524.765454281 -524.766924166 -524.766924166 Force two-norm initial, final = 0.681197 7.95314e-05 Force max component initial, final = 0.544565 2.47966e-05 Final line search alpha, max atom move = 1 2.47966e-05 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29734 | 0.29734 | 0.29734 | 0.0 | 83.74 Neigh | 0.01996 | 0.01996 | 0.01996 | 0.0 | 5.62 Comm | 0.010274 | 0.010274 | 0.010274 | 0.0 | 2.89 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.01 Modify | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.08 Other | | 0.02714 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1031658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031658 -524.68606 -524.68606 337.14513 -160.80845 312.68906 859.55478 -524.68606 0 1031700 -524.68818 -524.68818 1.3526147 20.894492 -19.722001 2.8853525 -524.68818 0 1031800 -524.68829 -524.68829 3.4144712 1.9308224 4.8942957 3.4182954 -524.68829 0 1031900 -524.6883 -524.6883 -0.006549798 0.24978071 -0.16108119 -0.10834892 -524.6883 0 1031988 -524.6883 -524.6883 0.0076546756 -0.008053734 0.055490332 -0.024472571 -524.6883 0 Loop time of 0.297426 on 1 procs for 330 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 = -524.686059097 -524.688295848 -524.688295848 Force two-norm initial, final = 0.766074 5.24234e-05 Force max component initial, final = 0.68192 4.40305e-05 Final line search alpha, max atom move = 1 4.40305e-05 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24097 | 0.24097 | 0.24097 | 0.0 | 81.02 Neigh | 0.024886 | 0.024886 | 0.024886 | 0.0 | 8.37 Comm | 0.0090728 | 0.0090728 | 0.0090728 | 0.0 | 3.05 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.01 Modify | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.08 Other | | 0.02223 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1031988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031988 -524.61155 -524.61155 439.56104 59.470196 306.25166 952.96127 -524.61155 0 1032000 -524.61372 -524.61372 91.868214 -162.77393 4.5550593 433.82351 -524.61372 0 1032100 -524.61425 -524.61425 2.3403752 7.9478893 -3.0279986 2.1012349 -524.61425 0 1032200 -524.61426 -524.61426 1.9635853 -4.5462324 9.1139579 1.3230305 -524.61426 0 1032300 -524.61426 -524.61426 -0.086608964 -1.2843496 0.18571335 0.8388094 -524.61426 0 1032393 -524.61426 -524.61426 -0.0076695859 0.006786343 -0.0074778967 -0.022317204 -524.61426 0 Loop time of 0.36773 on 1 procs for 405 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.61155152 -524.614256831 -524.614256831 Force two-norm initial, final = 0.826537 2.39764e-05 Force max component initial, final = 0.756212 1.77099e-05 Final line search alpha, max atom move = 1 1.77099e-05 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29532 | 0.29532 | 0.29532 | 0.0 | 80.31 Neigh | 0.033129 | 0.033129 | 0.033129 | 0.0 | 9.01 Comm | 0.011323 | 0.011323 | 0.011323 | 0.0 | 3.08 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.02 Modify | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.08 Other | | 0.02759 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 85 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1032393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032393 -524.54965 -524.54965 421.79122 87.957902 245.8005 931.61526 -524.54965 0 1032400 -524.55126 -524.55126 -38.912607 -478.25754 -139.22514 500.74485 -524.55126 0 1032500 -524.55213 -524.55213 -1.2944484 -0.5935853 -1.6687906 -1.6209693 -524.55213 0 1032600 -524.55214 -524.55214 0.58271724 0.49095596 1.2567737 0.00042202016 -524.55214 0 1032700 -524.55214 -524.55214 -0.3113168 -0.26676826 0.011491542 -0.67867369 -524.55214 0 1032800 -524.55214 -524.55214 -0.15067637 0.04573789 -0.18625787 -0.31150912 -524.55214 0 1032900 -524.55214 -524.55214 0.040023289 0.041771842 0.018100482 0.060197544 -524.55214 0 1032981 -524.55214 -524.55214 0.028625404 0.041020946 0.025290286 0.019564979 -524.55214 0 Loop time of 0.498577 on 1 procs for 588 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 = -524.549648639 -524.552138182 -524.552138182 Force two-norm initial, final = 0.794532 4.27393e-05 Force max component initial, final = 0.739517 3.25731e-05 Final line search alpha, max atom move = 1 3.25731e-05 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42714 | 0.42714 | 0.42714 | 0.0 | 85.67 Neigh | 0.017278 | 0.017278 | 0.017278 | 0.0 | 3.47 Comm | 0.014094 | 0.014094 | 0.014094 | 0.0 | 2.83 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.08 Other | | 0.0396 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 44 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1032981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032981 -524.50276 -524.50276 409.00349 155.30669 189.03856 882.66522 -524.50276 0 1033000 -524.50455 -524.50455 -18.086425 -34.882886 -74.252787 54.876397 -524.50455 0 1033100 -524.50488 -524.50488 -1.2344107 -3.873397 1.7998377 -1.6296729 -524.50488 0 1033200 -524.50488 -524.50488 0.056915336 0.1072451 -0.0069426408 0.070443548 -524.50488 0 1033300 -524.50488 -524.50488 0.0020205374 -0.058453277 0.044955649 0.019559241 -524.50488 0 1033400 -524.50488 -524.50488 0.00050433927 0.00037701029 0.00067120525 0.00046480227 -524.50488 0 1033500 -524.50488 -524.50488 5.1326011e-08 6.0715289e-08 4.5447007e-08 4.7815736e-08 -524.50488 0 1033535 -524.50488 -524.50488 1.1078947e-08 1.3449032e-08 6.9370153e-10 1.9094106e-08 -524.50488 0 Loop time of 0.484027 on 1 procs for 554 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.502761055 -524.504883132 -524.504883132 Force two-norm initial, final = 0.747957 2.2098e-11 Force max component initial, final = 0.700895 1.51622e-11 Final line search alpha, max atom move = 1 1.51622e-11 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40297 | 0.40297 | 0.40297 | 0.0 | 83.25 Neigh | 0.02957 | 0.02957 | 0.02957 | 0.0 | 6.11 Comm | 0.014055 | 0.014055 | 0.014055 | 0.0 | 2.90 Output | 7.3433e-05 | 7.3433e-05 | 7.3433e-05 | 0.0 | 0.02 Modify | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.08 Other | | 0.03695 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 77 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1033535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033535 -524.47311 -524.47311 345.02856 118.57524 143.03156 773.47889 -524.47311 0 1033600 -524.47452 -524.47452 -5.2368268 -1.4050539 -3.9918878 -10.313539 -524.47452 0 1033700 -524.47457 -524.47457 4.7449651 2.437794 9.0256829 2.7714185 -524.47457 0 1033800 -524.47457 -524.47457 -1.648737 -3.1248954 -0.7232614 -1.0980543 -524.47457 0 1033900 -524.47457 -524.47457 -0.0012913932 -0.0014318186 -0.00077965615 -0.001662705 -524.47457 0 1033922 -524.47457 -524.47457 0.001816359 -0.046466722 0.056934144 -0.0050183457 -524.47457 0 Loop time of 0.343607 on 1 procs for 387 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 = -524.473112951 -524.474573504 -524.474573504 Force two-norm initial, final = 0.645245 5.88382e-05 Force max component initial, final = 0.614401 4.52396e-05 Final line search alpha, max atom move = 1 4.52396e-05 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28153 | 0.28153 | 0.28153 | 0.0 | 81.93 Neigh | 0.025716 | 0.025716 | 0.025716 | 0.0 | 7.48 Comm | 0.010273 | 0.010273 | 0.010273 | 0.0 | 2.99 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.09 Other | | 0.02574 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 67 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 : 1033922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033922 -524.45704 -524.45704 211.53979 -40.482692 85.391762 589.71029 -524.45704 0 1034000 -524.45772 -524.45772 -8.0049793 -4.6285338 -15.389487 -3.9969172 -524.45772 0 1034100 -524.45774 -524.45774 0.90270678 0.12604728 0.7502662 1.8318069 -524.45774 0 1034200 -524.45774 -524.45774 2.1296891 3.7794017 2.1352986 0.47436693 -524.45774 0 1034300 -524.45774 -524.45774 -0.00062033442 0.054643277 -0.022079785 -0.034424496 -524.45774 0 1034379 -524.45774 -524.45774 0.013399339 0.015399586 0.013018965 0.011779465 -524.45774 0 Loop time of 0.39506 on 1 procs for 457 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 = -524.457040296 -524.457740298 -524.457740298 Force two-norm initial, final = 0.480622 2.34393e-05 Force max component initial, final = 0.468566 1.22387e-05 Final line search alpha, max atom move = 1 1.22387e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3339 | 0.3339 | 0.3339 | 0.0 | 84.52 Neigh | 0.019133 | 0.019133 | 0.019133 | 0.0 | 4.84 Comm | 0.011334 | 0.011334 | 0.011334 | 0.0 | 2.87 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 0.08 Other | | 0.03031 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1034379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034379 -524.45231 -524.45231 164.62754 42.171177 34.983978 416.72745 -524.45231 0 1034400 -524.45251 -524.45251 33.160384 34.592454 1.6432083 63.24549 -524.45251 0 1034500 -524.45257 -524.45257 3.4150928 8.7327966 2.892989 -1.3805074 -524.45257 0 1034600 -524.45257 -524.45257 2.7715943 2.9781793 5.262513 0.074090653 -524.45257 0 1034700 -524.45257 -524.45257 0.32403936 1.1146946 -0.89078929 0.74821281 -524.45257 0 1034800 -524.45257 -524.45257 -0.082396581 -0.38368769 -0.12452963 0.26102757 -524.45257 0 1034900 -524.45257 -524.45257 -0.0065734193 -0.0076903492 -0.0071898167 -0.0048400919 -524.45257 0 1034933 -524.45257 -524.45257 0.00034984301 0.0016539698 0.00025713584 -0.00086157655 -524.45257 0 Loop time of 0.475915 on 1 procs for 554 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.452311937 -524.452574665 -524.452574665 Force two-norm initial, final = 0.336293 2.58123e-06 Force max component initial, final = 0.33118 1.3146e-06 Final line search alpha, max atom move = 1 1.3146e-06 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40779 | 0.40779 | 0.40779 | 0.0 | 85.68 Neigh | 0.017823 | 0.017823 | 0.017823 | 0.0 | 3.75 Comm | 0.013162 | 0.013162 | 0.013162 | 0.0 | 2.77 Output | 7.1526e-05 | 7.1526e-05 | 7.1526e-05 | 0.0 | 0.02 Modify | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.09 Other | | 0.03665 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1034933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034933 -524.45822 -524.45822 96.745218 112.49885 -22.784564 200.52137 -524.45822 0 1035000 -524.45828 -524.45828 1.0336912 2.0962872 -2.9362528 3.9410393 -524.45828 0 1035100 -524.45828 -524.45828 0.55540339 0.53099655 0.72187159 0.41334203 -524.45828 0 1035200 -524.45828 -524.45828 0.034754982 0.0047400713 0.075995418 0.023529456 -524.45828 0 1035300 -524.45828 -524.45828 0.023448196 -0.035981289 -0.31363272 0.4199586 -524.45828 0 1035400 -524.45828 -524.45828 1.2017983e-05 -6.3878689e-05 0.00019943502 -9.950238e-05 -524.45828 0 1035406 -524.45828 -524.45828 0.0013598917 0.00073194695 0.0018691178 0.0014786103 -524.45828 0 Loop time of 0.397179 on 1 procs for 473 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.458220295 -524.458280495 -524.458280495 Force two-norm initial, final = 0.186045 1.98506e-06 Force max component initial, final = 0.159377 1.48575e-06 Final line search alpha, max atom move = 1 1.48575e-06 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34791 | 0.34791 | 0.34791 | 0.0 | 87.60 Neigh | 0.0069575 | 0.0069575 | 0.0069575 | 0.0 | 1.75 Comm | 0.010614 | 0.010614 | 0.010614 | 0.0 | 2.67 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.01 Modify | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.09 Other | | 0.0313 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1035406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035406 -524.47491 -524.47491 -52.298619 -32.434745 -80.060793 -44.400317 -524.47491 0 1035500 -524.4751 -524.4751 -1.2814542 -3.0707049 0.91339915 -1.687057 -524.4751 0 1035600 -524.4751 -524.4751 -0.041281569 -0.023703036 -0.042645574 -0.057496097 -524.4751 0 1035700 -524.4751 -524.4751 -0.0022408219 -0.011108101 -0.0022234538 0.0066090892 -524.4751 0 1035800 -524.4751 -524.4751 -0.02451579 -0.009943011 -0.043389946 -0.020214412 -524.4751 0 1035803 -524.4751 -524.4751 0.0076995056 0.00823166 0.0070078612 0.0078589956 -524.4751 0 Loop time of 0.330913 on 1 procs for 397 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 = -524.47491208 -524.475104913 -524.475104913 Force two-norm initial, final = 0.10837 1.07389e-05 Force max component initial, final = 0.0636372 6.54277e-06 Final line search alpha, max atom move = 1 6.54277e-06 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2916 | 0.2916 | 0.2916 | 0.0 | 88.12 Neigh | 0.0038772 | 0.0038772 | 0.0038772 | 0.0 | 1.17 Comm | 0.0088029 | 0.0088029 | 0.0088029 | 0.0 | 2.66 Output | 6.2466e-05 | 6.2466e-05 | 6.2466e-05 | 0.0 | 0.02 Modify | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.09 Other | | 0.02628 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1035803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035803 -524.50541 -524.50541 -158.15036 -134.32853 -126.76008 -213.36246 -524.50541 0 1035900 -524.50601 -524.50601 1.3512541 0.72763032 1.3156629 2.0104689 -524.50601 0 1036000 -524.50601 -524.50601 -0.55429594 -0.63400975 -0.19811945 -0.83075864 -524.50601 0 1036100 -524.50601 -524.50601 0.016452173 0.014130763 0.020739699 0.014486058 -524.50601 0 1036200 -524.50601 -524.50601 0.0029554188 -0.0021994393 0.013939442 -0.0028737462 -524.50601 0 1036201 -524.50601 -524.50601 -0.017061806 -0.02597312 -0.0078599436 -0.017352355 -524.50601 0 Loop time of 0.340154 on 1 procs for 398 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.505411592 -524.50601067 -524.50601067 Force two-norm initial, final = 0.254524 2.56277e-05 Force max component initial, final = 0.169584 2.06419e-05 Final line search alpha, max atom move = 1 2.06419e-05 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29323 | 0.29323 | 0.29323 | 0.0 | 86.21 Neigh | 0.010161 | 0.010161 | 0.010161 | 0.0 | 2.99 Comm | 0.0094702 | 0.0094702 | 0.0094702 | 0.0 | 2.78 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.09 Other | | 0.02694 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 1036201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036201 -524.54901 -524.54901 -175.94655 -63.591481 -172.57879 -291.66938 -524.54901 0 1036300 -524.5499 -524.5499 16.770045 -7.5010431 58.199443 -0.38826371 -524.5499 0 1036400 -524.54991 -524.54991 -0.11302774 -0.84525238 -0.39805604 0.90422519 -524.54991 0 1036500 -524.54991 -524.54991 -0.005650074 0.022895676 -0.013689232 -0.026156666 -524.54991 0 1036600 -524.54991 -524.54991 -0.063102438 -0.031060572 -0.095277963 -0.06296878 -524.54991 0 1036622 -524.54991 -524.54991 -0.00013405996 -0.0057030751 0.0038476361 0.0014532591 -524.54991 0 Loop time of 0.368416 on 1 procs for 421 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.549007217 -524.549910637 -524.549910637 Force two-norm initial, final = 0.309667 5.62294e-06 Force max component initial, final = 0.23179 4.53154e-06 Final line search alpha, max atom move = 1 4.53154e-06 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31021 | 0.31021 | 0.31021 | 0.0 | 84.20 Neigh | 0.018729 | 0.018729 | 0.018729 | 0.0 | 5.08 Comm | 0.01051 | 0.01051 | 0.01051 | 0.0 | 2.85 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.00034761 | 0.00034761 | 0.00034761 | 0.0 | 0.09 Other | | 0.02857 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 48 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1036622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036622 -524.60379 -524.60379 -222.75571 -83.563195 -221.88923 -362.81471 -524.60379 0 1036700 -524.60503 -524.60503 -28.235649 -74.189571 5.1075282 -15.624905 -524.60503 0 1036800 -524.60504 -524.60504 1.0541711 0.24545807 1.3511752 1.56588 -524.60504 0 1036900 -524.60504 -524.60504 0.22656982 0.36609686 -0.03194021 0.34555282 -524.60504 0 1037000 -524.60504 -524.60504 -0.015837332 -0.031279331 -0.018881585 0.0026489195 -524.60504 0 1037028 -524.60504 -524.60504 -0.0019017558 -0.054856118 0.013981387 0.035169464 -524.60504 0 Loop time of 0.351801 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 = -524.603786289 -524.605037298 -524.605037298 Force two-norm initial, final = 0.381968 5.32071e-05 Force max component initial, final = 0.288282 4.35778e-05 Final line search alpha, max atom move = 1 4.35778e-05 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29886 | 0.29886 | 0.29886 | 0.0 | 84.95 Neigh | 0.015675 | 0.015675 | 0.015675 | 0.0 | 4.46 Comm | 0.0098958 | 0.0098958 | 0.0098958 | 0.0 | 2.81 Output | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.01 Modify | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.08 Other | | 0.02704 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037028 -524.66551 -524.66551 -155.84435 92.390416 -216.37486 -343.54862 -524.66551 0 1037100 -524.66663 -524.66663 4.0784253 -9.3420555 13.690353 7.8869785 -524.66663 0 1037200 -524.66664 -524.66664 -0.42255146 -1.9306536 -0.4309571 1.0939563 -524.66664 0 1037300 -524.66664 -524.66664 -0.055554216 -0.053621998 -0.13971494 0.026674291 -524.66664 0 1037400 -524.66664 -524.66664 -0.00031315506 -0.0021212875 0.00225895 -0.0010771277 -524.66664 0 1037434 -524.66664 -524.66664 -0.00024226433 -0.00058317812 0.00017217306 -0.00031578793 -524.66664 0 Loop time of 0.346246 on 1 procs for 406 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 = -524.665506845 -524.666643068 -524.666643068 Force two-norm initial, final = 0.366345 6.39986e-07 Force max component initial, final = 0.272913 4.6316e-07 Final line search alpha, max atom move = 1 4.6316e-07 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29798 | 0.29798 | 0.29798 | 0.0 | 86.06 Neigh | 0.011602 | 0.011602 | 0.011602 | 0.0 | 3.35 Comm | 0.0095165 | 0.0095165 | 0.0095165 | 0.0 | 2.75 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.01 Modify | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.08 Other | | 0.02682 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037434 -524.72457 -524.72457 -63.170364 292.05714 -186.40305 -295.16518 -524.72457 0 1037500 -524.7253 -524.7253 -18.572863 -52.494694 -8.4555493 5.2316529 -524.7253 0 1037600 -524.72534 -524.72534 -0.40593011 -0.072620356 -0.67207645 -0.47309353 -524.72534 0 1037700 -524.72534 -524.72534 0.13282778 0.14100449 0.19484076 0.062638091 -524.72534 0 1037800 -524.72534 -524.72534 -0.0011164605 0.034790215 -0.026783992 -0.011355604 -524.72534 0 1037900 -524.72534 -524.72534 -5.9269178e-06 -0.00012086291 -0.00011367412 0.00021675628 -524.72534 0 1037945 -524.72534 -524.72534 8.9219843e-06 1.568824e-05 1.6770559e-05 -5.6928459e-06 -524.72534 0 Loop time of 0.456026 on 1 procs for 511 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.72457329 -524.725340597 -524.725340597 Force two-norm initial, final = 0.383755 1.90142e-08 Force max component initial, final = 0.234435 1.332e-08 Final line search alpha, max atom move = 1 1.332e-08 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37788 | 0.37788 | 0.37788 | 0.0 | 82.86 Neigh | 0.030264 | 0.030264 | 0.030264 | 0.0 | 6.64 Comm | 0.013281 | 0.013281 | 0.013281 | 0.0 | 2.91 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.09 Other | | 0.03413 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037945 -524.77084 -524.77084 -24.28113 385.05385 -142.30947 -315.58777 -524.77084 0 1038000 -524.77132 -524.77132 21.742931 15.88312 27.72638 21.619293 -524.77132 0 1038100 -524.77134 -524.77134 -3.6266848 -1.5489425 -5.4352999 -3.895812 -524.77134 0 1038200 -524.77134 -524.77134 -1.0189367 -0.76199315 -0.7421711 -1.552646 -524.77134 0 1038295 -524.77134 -524.77134 0.07113611 0.11684045 0.0096550622 0.086912815 -524.77134 0 Loop time of 0.307665 on 1 procs for 350 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.77083605 -524.77134397 -524.77134397 Force two-norm initial, final = 0.421248 0.000124011 Force max component initial, final = 0.305799 9.2768e-05 Final line search alpha, max atom move = 1 9.2768e-05 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25851 | 0.25851 | 0.25851 | 0.0 | 84.02 Neigh | 0.016802 | 0.016802 | 0.016802 | 0.0 | 5.46 Comm | 0.0087128 | 0.0087128 | 0.0087128 | 0.0 | 2.83 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.01 Modify | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 0.09 Other | | 0.02334 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1038295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038295 -524.79713 -524.79713 -27.132774 382.46617 -89.724027 -374.14047 -524.79713 0 1038300 -524.79729 -524.79729 -184.92284 -102.64982 -323.95485 -128.16386 -524.79729 0 1038400 -524.79748 -524.79748 -28.96244 -33.697358 -10.258948 -42.931015 -524.79748 0 1038500 -524.79748 -524.79748 0.30608219 0.36860378 0.34311368 0.2065291 -524.79748 0 1038600 -524.79748 -524.79748 -0.19229589 -0.20189372 -0.22091237 -0.15408159 -524.79748 0 1038628 -524.79748 -524.79748 -0.010064915 -0.010308047 -0.011047915 -0.0088387822 -524.79748 0 Loop time of 0.299858 on 1 procs for 333 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.797131816 -524.797484515 -524.797484515 Force two-norm initial, final = 0.433742 1.8572e-05 Force max component initial, final = 0.303723 8.77332e-06 Final line search alpha, max atom move = 1 8.77332e-06 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24581 | 0.24581 | 0.24581 | 0.0 | 81.98 Neigh | 0.02289 | 0.02289 | 0.02289 | 0.0 | 7.63 Comm | 0.0088167 | 0.0088167 | 0.0088167 | 0.0 | 2.94 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.02 Modify | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.08 Other | | 0.02206 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 1038628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038628 -524.79869 -524.79869 33.399451 360.29496 -33.793495 -226.30311 -524.79869 0 1038700 -524.79879 -524.79879 -1.8650101 -10.293791 -2.4395235 7.1382845 -524.79879 0 1038800 -524.7988 -524.7988 0.56830627 0.4566147 0.77161747 0.47668664 -524.7988 0 1038900 -524.7988 -524.7988 0.067919343 0.078257475 0.078609658 0.046890895 -524.7988 0 1038908 -524.7988 -524.7988 0.020970527 0.035647852 0.021258929 0.0060047994 -524.7988 0 Loop time of 0.241069 on 1 procs for 280 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 = -524.798689279 -524.798795414 -524.798795414 Force two-norm initial, final = 0.340471 5.49352e-05 Force max component initial, final = 0.286096 2.83021e-05 Final line search alpha, max atom move = 1 2.83021e-05 Iterations, force evaluations = 280 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20638 | 0.20638 | 0.20638 | 0.0 | 85.61 Neigh | 0.0091777 | 0.0091777 | 0.0091777 | 0.0 | 3.81 Comm | 0.0067172 | 0.0067172 | 0.0067172 | 0.0 | 2.79 Output | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.01 Modify | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.08 Other | | 0.01856 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1038908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038908 -524.77153 -524.77153 112.82525 276.75319 -10.063553 71.786104 -524.77153 0 1039000 -524.77185 -524.77185 -0.26969223 -1.5551312 -0.81914972 1.5652043 -524.77185 0 1039100 -524.77185 -524.77185 -0.25093802 0.086848175 -0.57950282 -0.26015942 -524.77185 0 1039200 -524.77185 -524.77185 -0.49581349 -0.22689925 -0.42984168 -0.83069953 -524.77185 0 1039300 -524.77185 -524.77185 -0.033954484 -0.044959975 -0.044745909 -0.012157567 -524.77185 0 1039400 -524.77185 -524.77185 -0.00077751681 -0.0026856552 0.00088206767 -0.00052896293 -524.77185 0 1039500 -524.77185 -524.77185 -1.7046886e-06 -1.0789633e-06 -3.7348964e-08 -3.9977537e-06 -524.77185 0 1039538 -524.77185 -524.77185 8.5888286e-08 6.6355794e-07 -3.1622047e-07 -8.9672608e-08 -524.77185 0 Loop time of 0.532313 on 1 procs for 630 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.771527306 -524.771854607 -524.771854607 Force two-norm initial, final = 0.247498 1.1333e-09 Force max component initial, final = 0.219758 5.2691e-10 Final line search alpha, max atom move = 1 5.2691e-10 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46746 | 0.46746 | 0.46746 | 0.0 | 87.82 Neigh | 0.0077517 | 0.0077517 | 0.0077517 | 0.0 | 1.46 Comm | 0.014229 | 0.014229 | 0.014229 | 0.0 | 2.67 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.09 Other | | 0.04232 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1039538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039538 -524.71393 -524.71393 138.78068 91.857777 -46.2832 370.76745 -524.71393 0 1039600 -524.71507 -524.71507 -15.331518 -25.457846 31.65583 -52.192536 -524.71507 0 1039700 -524.7151 -524.7151 1.4461452 0.86013107 0.74871885 2.7295858 -524.7151 0 1039800 -524.71511 -524.71511 1.695947 1.468257 1.418226 2.2013579 -524.71511 0 1039900 -524.71511 -524.71511 3.9132675 7.1390372 3.1143398 1.4864254 -524.71511 0 1040000 -524.71511 -524.71511 -0.038893319 0.49214158 -0.78050432 0.17168278 -524.71511 0 1040100 -524.71511 -524.71511 -0.034173546 0.2403462 -0.29297646 -0.049890376 -524.71511 0 1040200 -524.71511 -524.71511 0.025030393 0.082983037 0.00039554673 -0.008287406 -524.71511 0 1040218 -524.71511 -524.71511 -0.0063131317 -0.020104783 0.010257616 -0.0090922277 -524.71511 0 Loop time of 0.58981 on 1 procs for 680 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.713926161 -524.715106853 -524.715106853 Force two-norm initial, final = 0.347441 2.6393e-05 Force max component initial, final = 0.294439 1.59687e-05 Final line search alpha, max atom move = 1 1.59687e-05 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5029 | 0.5029 | 0.5029 | 0.0 | 85.26 Neigh | 0.024023 | 0.024023 | 0.024023 | 0.0 | 4.07 Comm | 0.016511 | 0.016511 | 0.016511 | 0.0 | 2.80 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.09 Other | | 0.04577 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1040218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040218 -524.62825 -524.62825 191.82747 -27.84362 -37.575748 640.90178 -524.62825 0 1040300 -524.63078 -524.63078 3.11337 -31.510728 38.779347 2.071491 -524.63078 0 1040400 -524.63081 -524.63081 -16.175074 -12.9194 -22.692639 -12.913184 -524.63081 0 1040500 -524.63081 -524.63081 0.69603615 0.45553483 -0.33403783 1.9666114 -524.63081 0 1040600 -524.63081 -524.63081 0.019259118 0.11813237 -0.049583983 -0.010771034 -524.63081 0 1040623 -524.63081 -524.63081 0.0065058634 0.00036624334 0.014033787 0.0051175597 -524.63081 0 Loop time of 0.366904 on 1 procs for 405 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 = -524.628254061 -524.630812216 -524.630812216 Force two-norm initial, final = 0.560375 1.28644e-05 Force max component initial, final = 0.509043 1.1149e-05 Final line search alpha, max atom move = 1 1.1149e-05 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29941 | 0.29941 | 0.29941 | 0.0 | 81.60 Neigh | 0.029352 | 0.029352 | 0.029352 | 0.0 | 8.00 Comm | 0.010781 | 0.010781 | 0.010781 | 0.0 | 2.94 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.01 Modify | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.09 Other | | 0.02699 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1040623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040623 -524.52249 -524.52249 265.66593 -55.993304 -1.9288705 854.91998 -524.52249 0 1040700 -524.52652 -524.52652 -9.0549514 -39.400257 5.6132796 6.6221235 -524.52652 0 1040800 -524.52655 -524.52655 -11.785842 -4.8784337 -14.294525 -16.184567 -524.52655 0 1040900 -524.52656 -524.52656 -0.064083533 0.5403168 -0.30921117 -0.42335622 -524.52656 0 1041000 -524.52656 -524.52656 0.00031915122 -0.0058236128 0.0067911377 -1.007123e-05 -524.52656 0 1041023 -524.52656 -524.52656 -0.0096559152 -0.013128756 -0.0095217606 -0.0063172287 -524.52656 0 Loop time of 0.369853 on 1 procs for 400 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 = -524.522493699 -524.526555197 -524.526555197 Force two-norm initial, final = 0.738622 1.4319e-05 Force max component initial, final = 0.679188 1.04344e-05 Final line search alpha, max atom move = 1 1.04344e-05 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29609 | 0.29609 | 0.29609 | 0.0 | 80.05 Neigh | 0.035647 | 0.035647 | 0.035647 | 0.0 | 9.64 Comm | 0.011167 | 0.011167 | 0.011167 | 0.0 | 3.02 Output | 4.9591e-05 | 4.9591e-05 | 4.9591e-05 | 0.0 | 0.01 Modify | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.08 Other | | 0.02662 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 93 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1041023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041023 -524.40672 -524.40672 337.13967 -24.038744 40.754966 994.70278 -524.40672 0 1041100 -524.41166 -524.41166 -13.912813 -54.048532 68.467759 -56.157665 -524.41166 0 1041200 -524.41174 -524.41174 -4.4787058 -10.452467 0.67717908 -3.6608299 -524.41174 0 1041300 -524.41174 -524.41174 -0.018393804 -0.15205996 0.78519922 -0.68832067 -524.41174 0 1041400 -524.41174 -524.41174 -0.029359877 -0.04159858 -0.017408544 -0.029072507 -524.41174 0 1041460 -524.41174 -524.41174 -0.0012673718 -0.00056565401 -0.0010010865 -0.0022353749 -524.41174 0 Loop time of 0.395686 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 = -524.406719536 -524.411736716 -524.411736716 Force two-norm initial, final = 0.854888 2.51503e-06 Force max component initial, final = 0.790483 1.77631e-06 Final line search alpha, max atom move = 1 1.77631e-06 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32477 | 0.32477 | 0.32477 | 0.0 | 82.08 Neigh | 0.029562 | 0.029562 | 0.029562 | 0.0 | 7.47 Comm | 0.011725 | 0.011725 | 0.011725 | 0.0 | 2.96 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.02 Modify | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.08 Other | | 0.02924 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 77 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1041460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041460 -524.28975 -524.28975 344.9578 -34.550041 52.364465 1017.059 -524.28975 0 1041500 -524.29494 -524.29494 -35.193309 -76.780578 -90.955717 62.156368 -524.29494 0 1041600 -524.29518 -524.29518 -3.1455685 -11.730527 0.31038714 1.9834345 -524.29518 0 1041700 -524.29518 -524.29518 -0.097495864 -4.1974242 -1.352368 5.2573046 -524.29518 0 1041800 -524.29518 -524.29518 0.70220878 1.8473665 -1.9956906 2.2549504 -524.29518 0 1041900 -524.29518 -524.29518 -0.019561956 -0.021977841 -0.017965681 -0.018742347 -524.29518 0 1042000 -524.29518 -524.29518 -0.00014382478 -8.8703799e-06 -0.00028990429 -0.00013269968 -524.29518 0 1042100 -524.29518 -524.29518 9.1136613e-08 -1.7295351e-08 1.465862e-07 1.4411899e-07 -524.29518 0 1042157 -524.29518 -524.29518 1.9312126e-08 2.3903631e-08 9.5928662e-08 -6.1895915e-08 -524.29518 0 Loop time of 0.5968 on 1 procs for 697 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 = -524.289750602 -524.295183854 -524.295183854 Force two-norm initial, final = 0.876303 9.57882e-11 Force max component initial, final = 0.808526 7.62872e-11 Final line search alpha, max atom move = 1 7.62872e-11 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51293 | 0.51293 | 0.51293 | 0.0 | 85.95 Neigh | 0.020749 | 0.020749 | 0.020749 | 0.0 | 3.48 Comm | 0.01643 | 0.01643 | 0.01643 | 0.0 | 2.75 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.09 Other | | 0.04609 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1042157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042157 -524.1764 -524.1764 266.6471 -185.21762 25.189738 959.96918 -524.1764 0 1042200 -524.18075 -524.18075 -7.531706 -1.3941055 -20.041667 -1.1593452 -524.18075 0 1042300 -524.18108 -524.18108 -1.1888301 -0.21003425 4.131252 -7.4877081 -524.18108 0 1042400 -524.18108 -524.18108 -1.2622168 -3.1957374 -0.85107843 0.26016549 -524.18108 0 1042500 -524.18108 -524.18108 0.44362876 0.90183366 0.44836793 -0.019315311 -524.18108 0 1042600 -524.18108 -524.18108 -0.012902783 0.12649347 0.015438903 -0.18064072 -524.18108 0 1042700 -524.18108 -524.18108 -0.00032882499 -0.0015238073 8.6227411e-06 0.00052870956 -524.18108 0 1042721 -524.18108 -524.18108 0.0056203747 0.0043481085 -0.0048650442 0.01737806 -524.18108 0 Loop time of 0.504509 on 1 procs for 564 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.176402878 -524.181077014 -524.181077014 Force two-norm initial, final = 0.838228 1.47852e-05 Force max component initial, final = 0.763441 1.38191e-05 Final line search alpha, max atom move = 1 1.38191e-05 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41963 | 0.41963 | 0.41963 | 0.0 | 83.17 Neigh | 0.032439 | 0.032439 | 0.032439 | 0.0 | 6.43 Comm | 0.014531 | 0.014531 | 0.014531 | 0.0 | 2.88 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.08 Other | | 0.03744 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 84 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1042721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042721 -524.0671 -524.0671 221.86343 -239.83825 10.849799 894.57874 -524.0671 0 1042800 -524.07111 -524.07111 -19.613439 3.4117031 -5.7080421 -56.543979 -524.07111 0 1042900 -524.07119 -524.07119 6.5586091 10.388443 6.1395393 3.1478449 -524.07119 0 1043000 -524.0712 -524.0712 1.3824938 1.0724872 1.7546564 1.3203377 -524.0712 0 1043100 -524.0712 -524.0712 -0.18094932 -0.09080903 -0.31498874 -0.13705018 -524.0712 0 1043200 -524.0712 -524.0712 -0.010013052 -0.0046473761 -0.0096595339 -0.015732247 -524.0712 0 Loop time of 0.433086 on 1 procs for 479 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.067099794 -524.07119595 -524.07119595 Force two-norm initial, final = 0.791149 1.52729e-05 Force max component initial, final = 0.71166 1.25143e-05 Final line search alpha, max atom move = 1 1.25143e-05 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35562 | 0.35562 | 0.35562 | 0.0 | 82.11 Neigh | 0.03252 | 0.03252 | 0.03252 | 0.0 | 7.51 Comm | 0.012762 | 0.012762 | 0.012762 | 0.0 | 2.95 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.01 Modify | 0.00037742 | 0.00037742 | 0.00037742 | 0.0 | 0.09 Other | | 0.03176 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1043200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043200 -523.96673 -523.96673 248.28524 -133.24713 32.847882 845.25496 -523.96673 0 1043300 -523.97034 -523.97034 -17.170832 -21.17898 -13.557897 -16.77562 -523.97034 0 1043400 -523.97035 -523.97035 1.7169898 6.6165931 -0.92819607 -0.5374275 -523.97035 0 1043500 -523.97035 -523.97035 -1.9468401 -2.1781667 -1.7446111 -1.9177426 -523.97035 0 1043600 -523.97035 -523.97035 0.068613745 -0.33067831 1.1244584 -0.58793887 -523.97035 0 1043689 -523.97035 -523.97035 0.00063088856 -0.0029727304 0.00066432032 0.0042010757 -523.97035 0 Loop time of 0.439401 on 1 procs for 489 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 = -523.966726177 -523.970350044 -523.970350044 Force two-norm initial, final = 0.731195 7.60681e-06 Force max component initial, final = 0.672624 3.34291e-06 Final line search alpha, max atom move = 1 3.34291e-06 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3652 | 0.3652 | 0.3652 | 0.0 | 83.11 Neigh | 0.027816 | 0.027816 | 0.027816 | 0.0 | 6.33 Comm | 0.012764 | 0.012764 | 0.012764 | 0.0 | 2.90 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.08 Other | | 0.03322 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 71 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 : 1043689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043689 -523.88071 -523.88071 282.18971 30.339194 39.191197 777.03873 -523.88071 0 1043700 -523.88296 -523.88296 71.694163 67.768869 71.353008 75.96061 -523.88296 0 1043800 -523.88377 -523.88377 -4.0546318 -13.906359 6.6015596 -4.8590958 -523.88377 0 1043900 -523.88378 -523.88378 5.6861223 8.4533284 5.9608476 2.6441909 -523.88378 0 1044000 -523.88378 -523.88378 -1.6865172 -2.3933031 -3.704088 1.0378396 -523.88378 0 1044100 -523.88378 -523.88378 0.81916682 1.0234712 1.0202701 0.41375915 -523.88378 0 1044200 -523.88378 -523.88378 0.05450803 0.035897513 0.052049967 0.075576611 -523.88378 0 1044300 -523.88378 -523.88378 0.001415311 -0.0075754437 -0.013293439 0.025114816 -523.88378 0 1044334 -523.88378 -523.88378 0.0099359393 0.0041426632 0.0089683704 0.016696784 -523.88378 0 Loop time of 0.563663 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 = -523.880708343 -523.883779553 -523.883779553 Force two-norm initial, final = 0.663172 1.6104e-05 Force max component initial, final = 0.61854 1.32911e-05 Final line search alpha, max atom move = 1 1.32911e-05 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47849 | 0.47849 | 0.47849 | 0.0 | 84.89 Neigh | 0.025539 | 0.025539 | 0.025539 | 0.0 | 4.53 Comm | 0.015893 | 0.015893 | 0.015893 | 0.0 | 2.82 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.08 Other | | 0.04319 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 65 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1044334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044334 -523.81428 -523.81428 300.23944 210.483 7.6963195 682.53902 -523.81428 0 1044400 -523.81662 -523.81662 12.773336 -7.2426006 63.035918 -17.473309 -523.81662 0 1044500 -523.81668 -523.81668 -0.29488601 -0.66231805 0.74465071 -0.9669907 -523.81668 0 1044600 -523.81668 -523.81668 0.4644115 0.46442523 0.32018731 0.60862195 -523.81668 0 1044690 -523.81668 -523.81668 0.00091814992 -0.0011618214 0.0015147172 0.002401554 -523.81668 0 Loop time of 0.323403 on 1 procs for 356 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.814279552 -523.816680497 -523.816680497 Force two-norm initial, final = 0.60237 1.10587e-05 Force max component initial, final = 0.543509 2.4045e-06 Final line search alpha, max atom move = 1 2.4045e-06 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26493 | 0.26493 | 0.26493 | 0.0 | 81.92 Neigh | 0.024879 | 0.024879 | 0.024879 | 0.0 | 7.69 Comm | 0.0094578 | 0.0094578 | 0.0094578 | 0.0 | 2.92 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.02 Modify | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.08 Other | | 0.02382 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1044690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044690 -523.77078 -523.77078 241.2409 230.55926 -32.633937 525.79738 -523.77078 0 1044700 -523.77172 -523.77172 -32.220388 -38.008923 82.146509 -140.79875 -523.77172 0 1044800 -523.77217 -523.77217 -2.7080536 -1.8501371 9.3389308 -15.612955 -523.77217 0 1044900 -523.77219 -523.77219 -0.21831873 -0.27728286 0.27864073 -0.65631406 -523.77219 0 1045000 -523.77219 -523.77219 -0.41814648 0.038413713 -0.11537509 -1.177478 -523.77219 0 1045100 -523.77219 -523.77219 -0.029536268 -0.075294718 -0.07191669 0.058602604 -523.77219 0 1045200 -523.77219 -523.77219 -0.020619917 -0.029411959 -0.00041008973 -0.032037703 -523.77219 0 1045227 -523.77219 -523.77219 0.0016252095 0.0031885599 0.001368594 0.00031847449 -523.77219 0 Loop time of 0.483329 on 1 procs for 537 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.770775219 -523.772190416 -523.772190416 Force two-norm initial, final = 0.48017 2.9381e-06 Force max component initial, final = 0.418851 2.54057e-06 Final line search alpha, max atom move = 1 2.54057e-06 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39892 | 0.39892 | 0.39892 | 0.0 | 82.54 Neigh | 0.034185 | 0.034185 | 0.034185 | 0.0 | 7.07 Comm | 0.014081 | 0.014081 | 0.014081 | 0.0 | 2.91 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.08 Other | | 0.03566 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 88 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 : 1045227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045227 -523.74689 -523.74689 76.945745 -18.264555 -47.879372 296.98116 -523.74689 0 1045300 -523.7473 -523.7473 -0.8027645 15.101241 1.6792006 -19.188735 -523.7473 0 1045400 -523.74731 -523.74731 0.51910894 0.37067409 0.68967639 0.49697634 -523.74731 0 1045500 -523.74731 -523.74731 -0.10334302 -0.056350016 -0.13679897 -0.11688009 -523.74731 0 1045600 -523.74731 -523.74731 0.0070864442 -0.006111387 0.0093794626 0.017991257 -523.74731 0 1045624 -523.74731 -523.74731 -0.0020138545 -0.0035817855 -0.0014404398 -0.0010193381 -523.74731 0 Loop time of 0.348688 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 = -523.746892342 -523.747310231 -523.747310231 Force two-norm initial, final = 0.250865 1.18255e-05 Force max component initial, final = 0.236649 2.90424e-06 Final line search alpha, max atom move = 1 2.90424e-06 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29443 | 0.29443 | 0.29443 | 0.0 | 84.44 Neigh | 0.01785 | 0.01785 | 0.01785 | 0.0 | 5.12 Comm | 0.0097873 | 0.0097873 | 0.0097873 | 0.0 | 2.81 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.01 Modify | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.08 Other | | 0.02628 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 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 : 1045624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045624 -523.73902 -523.73902 39.541818 -6.7694166 -33.465531 158.8604 -523.73902 0 1045700 -523.73911 -523.73911 -3.1423091 0.24611228 -6.6150418 -3.0579979 -523.73911 0 1045800 -523.73911 -523.73911 -0.30490487 0.52624306 0.0087864065 -1.4497441 -523.73911 0 1045900 -523.73911 -523.73911 -0.12989579 -0.23738129 -0.2431587 0.09085261 -523.73911 0 1046000 -523.73911 -523.73911 0.0045265218 0.0041582215 0.0083665305 0.0010548134 -523.73911 0 1046100 -523.73911 -523.73911 5.2121228e-05 -0.0002752927 -0.00066000703 0.0010916634 -523.73911 0 1046200 -523.73911 -523.73911 6.7128927e-06 1.089132e-05 -4.758234e-06 1.4005592e-05 -523.73911 0 1046300 -523.73911 -523.73911 -7.8124424e-08 -4.8911057e-08 -1.4590526e-07 -3.9556951e-08 -523.73911 0 1046348 -523.73911 -523.73911 1.501446e-07 1.9547077e-07 1.519782e-07 1.0298482e-07 -523.73911 0 Loop time of 0.603268 on 1 procs for 724 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.739021642 -523.739107274 -523.739107274 Force two-norm initial, final = 0.13209 2.1404e-10 Force max component initial, final = 0.126606 1.55796e-10 Final line search alpha, max atom move = 1 1.55796e-10 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52937 | 0.52937 | 0.52937 | 0.0 | 87.75 Neigh | 0.0093606 | 0.0093606 | 0.0093606 | 0.0 | 1.55 Comm | 0.0161 | 0.0161 | 0.0161 | 0.0 | 2.67 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.09 Other | | 0.04781 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1046348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046348 -523.74761 -523.74761 34.122825 74.290985 -8.5012275 36.578718 -523.74761 0 1046400 -523.74762 -523.74762 0.79940382 2.13259 1.530578 -1.2649565 -523.74762 0 1046500 -523.74762 -523.74762 0.0031142744 0.006132711 0.01302489 -0.0098147783 -523.74762 0 1046596 -523.74762 -523.74762 -8.0971651e-06 -1.6801588e-05 -7.8337363e-06 3.4382918e-07 -523.74762 0 Loop time of 0.204249 on 1 procs for 248 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.747613357 -523.747623046 -523.747623046 Force two-norm initial, final = 0.0685242 4.43054e-08 Force max component initial, final = 0.0592117 1.33912e-08 Final line search alpha, max atom move = 1 1.33912e-08 Iterations, force evaluations = 248 496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18153 | 0.18153 | 0.18153 | 0.0 | 88.88 Neigh | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.39 Comm | 0.0053217 | 0.0053217 | 0.0053217 | 0.0 | 2.61 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.01 Modify | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.08 Other | | 0.0164 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1046596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046596 -523.77253 -523.77253 -18.248083 80.034606 -2.4378219 -132.34103 -523.77253 0 1046600 -523.77265 -523.77265 181.76142 132.8673 260.74464 151.67231 -523.77265 0 1046700 -523.77275 -523.77275 -0.78689856 -5.8757278 -10.193433 13.708465 -523.77275 0 1046800 -523.77276 -523.77276 -0.68172111 0.7544421 -1.9529391 -0.8466663 -523.77276 0 1046900 -523.77276 -523.77276 -0.63573149 -1.5401227 -0.75390163 0.38682988 -523.77276 0 1047000 -523.77276 -523.77276 0.064881093 0.096305756 -0.13818968 0.23652721 -523.77276 0 1047100 -523.77276 -523.77276 0.0081553079 0.008421025 0.005651118 0.010393781 -523.77276 0 1047200 -523.77276 -523.77276 0.00094678754 0.00064333749 0.0014393989 0.0007576262 -523.77276 0 1047300 -523.77276 -523.77276 -6.1676378e-06 1.0535247e-06 0.00021333089 -0.00023288733 -523.77276 0 1047329 -523.77276 -523.77276 -8.7124233e-06 -2.8333911e-05 9.9436421e-06 -7.7470012e-06 -523.77276 0 Loop time of 0.621678 on 1 procs for 733 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.772530216 -523.772756726 -523.772756726 Force two-norm initial, final = 0.138535 2.72212e-08 Force max component initial, final = 0.105481 2.25805e-08 Final line search alpha, max atom move = 1 2.25805e-08 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53787 | 0.53787 | 0.53787 | 0.0 | 86.52 Neigh | 0.017757 | 0.017757 | 0.017757 | 0.0 | 2.86 Comm | 0.016978 | 0.016978 | 0.016978 | 0.0 | 2.73 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.09 Other | | 0.04844 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1047329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047329 -523.81623 -523.81623 -210.54161 -175.73668 -34.843955 -421.0442 -523.81623 0 1047400 -523.81746 -523.81746 0.35564275 2.3080115 19.463315 -20.704399 -523.81746 0 1047500 -523.8175 -523.8175 -0.023522117 1.5176425 -1.6998434 0.11163454 -523.8175 0 1047600 -523.8175 -523.8175 -0.37848282 0.42612342 -0.09900178 -1.4625701 -523.8175 0 1047700 -523.8175 -523.8175 0.33159371 0.06717412 1.0916977 -0.16409071 -523.8175 0 1047800 -523.8175 -523.8175 -0.022139841 -0.032998699 -0.01837705 -0.015043775 -523.8175 0 1047815 -523.8175 -523.8175 0.00026649124 0.00058008804 0.00033584841 -0.00011646273 -523.8175 0 Loop time of 0.435866 on 1 procs for 486 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.816229185 -523.817499114 -523.817499114 Force two-norm initial, final = 0.388599 1.47911e-06 Force max component initial, final = 0.335557 4.62197e-07 Final line search alpha, max atom move = 1 4.62197e-07 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35619 | 0.35619 | 0.35619 | 0.0 | 81.72 Neigh | 0.033464 | 0.033464 | 0.033464 | 0.0 | 7.68 Comm | 0.013047 | 0.013047 | 0.013047 | 0.0 | 2.99 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.01 Modify | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.08 Other | | 0.03276 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1047815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047815 -523.88255 -523.88255 -309.8221 -200.2846 -79.883102 -649.29862 -523.88255 0 1047900 -523.88498 -523.88498 49.244223 81.496175 10.29261 55.943883 -523.88498 0 1048000 -523.88505 -523.88505 -0.47220926 0.014574675 0.46387532 -1.8950778 -523.88505 0 1048100 -523.88506 -523.88506 -1.4059649 -1.8393769 -1.2110578 -1.1674601 -523.88506 0 1048200 -523.88506 -523.88506 0.26592283 0.44030178 0.5113829 -0.15391618 -523.88506 0 1048300 -523.88506 -523.88506 -0.00089104657 0.0031850405 0.0026012333 -0.0084594135 -523.88506 0 1048302 -523.88506 -523.88506 0.00066210803 -0.00078175815 0.00051883527 0.002249247 -523.88506 0 Loop time of 0.430301 on 1 procs for 487 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 = -523.882545673 -523.885055144 -523.885055144 Force two-norm initial, final = 0.577403 4.16436e-06 Force max component initial, final = 0.517308 1.79193e-06 Final line search alpha, max atom move = 1 1.79193e-06 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35779 | 0.35779 | 0.35779 | 0.0 | 83.15 Neigh | 0.026549 | 0.026549 | 0.026549 | 0.0 | 6.17 Comm | 0.01256 | 0.01256 | 0.01256 | 0.0 | 2.92 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00034428 | 0.00034428 | 0.00034428 | 0.0 | 0.08 Other | | 0.03299 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048302 -523.96929 -523.96929 -306.55695 -31.702228 -93.902905 -794.06573 -523.96929 0 1048400 -523.97262 -523.97262 0.059752765 0.58325232 18.398316 -18.80231 -523.97262 0 1048500 -523.97263 -523.97263 -0.27273347 -0.51951552 0.20901113 -0.50769603 -523.97263 0 1048600 -523.97263 -523.97263 0.33010449 0.60710495 0.076829249 0.30637926 -523.97263 0 1048643 -523.97263 -523.97263 0.0028246557 -0.011026154 -0.0045413972 0.024041518 -523.97263 0 Loop time of 0.307351 on 1 procs for 341 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.969292435 -523.972630497 -523.972630497 Force two-norm initial, final = 0.676439 2.1943e-05 Force max component initial, final = 0.632391 1.91466e-05 Final line search alpha, max atom move = 1 1.91466e-05 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24973 | 0.24973 | 0.24973 | 0.0 | 81.25 Neigh | 0.02546 | 0.02546 | 0.02546 | 0.0 | 8.28 Comm | 0.0092237 | 0.0092237 | 0.0092237 | 0.0 | 3.00 Output | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.01 Modify | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.08 Other | | 0.02265 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048643 -524.0712 -524.0712 -289.98163 124.7452 -76.43263 -918.25744 -524.0712 0 1048700 -524.07492 -524.07492 -6.7204328 1.115769 81.871826 -103.14889 -524.07492 0 1048800 -524.07522 -524.07522 -7.9641178 -4.9074521 -28.75126 9.7663586 -524.07522 0 1048900 -524.07523 -524.07523 -3.2253149 -5.5611514 -2.8450392 -1.2697541 -524.07523 0 1049000 -524.07523 -524.07523 0.061827705 0.056688506 0.15454374 -0.025749128 -524.07523 0 1049100 -524.07523 -524.07523 0.0072499717 -0.0034342438 0.0040309923 0.021153167 -524.07523 0 1049104 -524.07523 -524.07523 0.0012772288 0.028087894 -0.0043104226 -0.019945785 -524.07523 0 Loop time of 0.434444 on 1 procs for 461 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 = -524.071199598 -524.07523468 -524.07523468 Force two-norm initial, final = 0.783223 4.15314e-05 Force max component initial, final = 0.731006 2.23499e-05 Final line search alpha, max atom move = 1 2.23499e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33777 | 0.33777 | 0.33777 | 0.0 | 77.75 Neigh | 0.051851 | 0.051851 | 0.051851 | 0.0 | 11.93 Comm | 0.013755 | 0.013755 | 0.013755 | 0.0 | 3.17 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00034547 | 0.00034547 | 0.00034547 | 0.0 | 0.08 Other | | 0.03067 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 134 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 : 1049104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049104 -524.18292 -524.18292 -291.79213 215.47953 -52.826938 -1038.029 -524.18292 0 1049200 -524.18754 -524.18754 -34.856673 -61.573181 -27.550106 -15.446732 -524.18754 0 1049300 -524.18761 -524.18761 6.1726681 11.096207 12.720255 -5.2984571 -524.18761 0 1049400 -524.18762 -524.18762 -1.6096382 -3.1444996 2.4484871 -4.1329021 -524.18762 0 1049500 -524.18762 -524.18762 -0.83037867 -0.19226244 -0.7269142 -1.5719594 -524.18762 0 1049600 -524.18762 -524.18762 0.2356758 0.87921386 0.54383524 -0.7160217 -524.18762 0 1049700 -524.18762 -524.18762 0.080006152 0.088543631 0.063655711 0.087819114 -524.18762 0 1049743 -524.18762 -524.18762 0.014660471 0.032633448 0.020843943 -0.0094959782 -524.18762 0 Loop time of 0.562569 on 1 procs for 639 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.182920965 -524.187616974 -524.187616974 Force two-norm initial, final = 0.890317 3.35824e-05 Force max component initial, final = 0.826049 2.59565e-05 Final line search alpha, max atom move = 1 2.59565e-05 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47057 | 0.47057 | 0.47057 | 0.0 | 83.65 Neigh | 0.032582 | 0.032582 | 0.032582 | 0.0 | 5.79 Comm | 0.016244 | 0.016244 | 0.016244 | 0.0 | 2.89 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 0.08 Other | | 0.04263 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 83 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 : 1049743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049743 -524.29942 -524.29942 -354.1118 161.88764 -55.358371 -1168.8647 -524.29942 0 1049800 -524.30474 -524.30474 -54.675428 -117.43202 -34.40117 -12.193097 -524.30474 0 1049900 -524.30498 -524.30498 -40.373793 -51.605542 -32.263572 -37.252264 -524.30498 0 1050000 -524.30498 -524.30498 1.7109707 2.2419264 4.7379949 -1.8470091 -524.30498 0 1050100 -524.30498 -524.30498 -3.4914732 -1.4732378 -9.1919745 0.19079269 -524.30498 0 1050200 -524.30498 -524.30498 -0.10951726 0.34586493 -0.37808324 -0.29633348 -524.30498 0 1050259 -524.30498 -524.30498 -0.00031310315 -0.022078481 -0.0033427324 0.024481904 -524.30498 0 Loop time of 0.464908 on 1 procs for 516 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.299421722 -524.304982393 -524.304982393 Force two-norm initial, final = 0.98884 2.64153e-05 Force max component initial, final = 0.929844 1.94776e-05 Final line search alpha, max atom move = 1 1.94776e-05 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37279 | 0.37279 | 0.37279 | 0.0 | 80.18 Neigh | 0.043031 | 0.043031 | 0.043031 | 0.0 | 9.26 Comm | 0.014314 | 0.014314 | 0.014314 | 0.0 | 3.08 Output | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.01 Modify | 0.00039148 | 0.00039148 | 0.00039148 | 0.0 | 0.08 Other | | 0.03433 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 115 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 : 1050259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050259 -524.41987 -524.41987 -546.27512 -76.469236 -96.980189 -1465.3759 -524.41987 0 1050300 -524.42717 -524.42717 44.857945 70.767222 107.4569 -43.65029 -524.42717 0 1050400 -524.42789 -524.42789 -13.026857 -8.7958987 -16.894611 -13.390062 -524.42789 0 1050500 -524.4279 -524.4279 0.095782296 -6.0250759 -1.7999323 8.1123551 -524.4279 0 1050600 -524.42791 -524.42791 0.041153739 0.04854424 0.037279581 0.037637397 -524.42791 0 1050700 -524.42791 -524.42791 1.9462595e-05 -3.5197417e-05 7.637504e-05 1.7210162e-05 -524.42791 0 1050708 -524.42791 -524.42791 -9.660397e-07 0.00019627625 0.00012891358 -0.00032808794 -524.42791 0 Loop time of 0.406029 on 1 procs for 449 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 = -524.419866887 -524.427905696 -524.427905696 Force two-norm initial, final = 1.21933 3.53973e-07 Force max component initial, final = 1.16528 2.60917e-07 Final line search alpha, max atom move = 1 2.60917e-07 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32571 | 0.32571 | 0.32571 | 0.0 | 80.22 Neigh | 0.037463 | 0.037463 | 0.037463 | 0.0 | 9.23 Comm | 0.012481 | 0.012481 | 0.012481 | 0.0 | 3.07 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.02 Modify | 0.00032568 | 0.00032568 | 0.00032568 | 0.0 | 0.08 Other | | 0.02999 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 100 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 : 1050708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050708 -524.54764 -524.54764 -648.03854 -148.2637 -71.434666 -1724.4173 -524.54764 0 1050800 -524.5567 -524.5567 -114.08771 38.576789 -143.17318 -237.66673 -524.5567 0 1050900 -524.55693 -524.55693 0.087278509 -6.7581316 -1.4790803 8.4990475 -524.55693 0 1051000 -524.55694 -524.55694 0.20395282 0.2851038 0.4489882 -0.12223354 -524.55694 0 1051075 -524.55694 -524.55694 -0.029457271 -0.0034285048 -0.054544261 -0.030399047 -524.55694 0 Loop time of 0.34062 on 1 procs for 367 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.547644955 -524.556938503 -524.556938503 Force two-norm initial, final = 1.4231 6.1383e-05 Force max component initial, final = 1.37051 4.33233e-05 Final line search alpha, max atom move = 1 4.33233e-05 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26567 | 0.26567 | 0.26567 | 0.0 | 78.00 Neigh | 0.039276 | 0.039276 | 0.039276 | 0.0 | 11.53 Comm | 0.010873 | 0.010873 | 0.010873 | 0.0 | 3.19 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.01 Modify | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.07 Other | | 0.02453 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 105 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1051075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051075 -524.67492 -524.67492 -553.184 -79.47198 -3.673572 -1576.4064 -524.67492 0 1051100 -524.68125 -524.68125 -91.032966 -63.444187 -226.42504 16.77033 -524.68125 0 1051200 -524.68223 -524.68223 4.3040893 -3.6610791 7.5369324 9.0364147 -524.68223 0 1051300 -524.68228 -524.68228 9.4738294 4.0101634 9.3755392 15.035786 -524.68228 0 1051400 -524.68228 -524.68228 -1.035024 -2.6496841 -2.283286 1.8278982 -524.68228 0 1051500 -524.68228 -524.68228 -1.3690926 -0.60789691 -2.7131443 -0.78623645 -524.68228 0 1051600 -524.68228 -524.68228 0.047314543 -1.0466423 0.62521732 0.56336862 -524.68228 0 1051700 -524.68228 -524.68228 0.3735835 0.4427438 0.26246542 0.41554128 -524.68228 0 1051800 -524.68228 -524.68228 -0.00019998118 -0.19631885 0.28129627 -0.085577365 -524.68228 0 1051858 -524.68228 -524.68228 -0.00035276319 0.00018861679 -0.0011255073 -0.00012139908 -524.68228 0 Loop time of 0.679108 on 1 procs for 783 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.674922418 -524.68228358 -524.68228358 Force two-norm initial, final = 1.2967 1.53272e-06 Force max component initial, final = 1.25214 8.93548e-07 Final line search alpha, max atom move = 1 8.93548e-07 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56596 | 0.56596 | 0.56596 | 0.0 | 83.34 Neigh | 0.039657 | 0.039657 | 0.039657 | 0.0 | 5.84 Comm | 0.019923 | 0.019923 | 0.019923 | 0.0 | 2.93 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.08 Other | | 0.05292 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 104 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 : 1051858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051858 -524.78481 -524.78481 -429.37858 -72.16119 45.058492 -1261.033 -524.78481 0 1051900 -524.78906 -524.78906 -4.9898082 88.125541 30.976271 -134.07124 -524.78906 0 1052000 -524.78938 -524.78938 -2.1081077 -2.3894415 2.7038404 -6.638722 -524.78938 0 1052100 -524.78938 -524.78938 0.6237271 0.39735606 1.8862374 -0.41241213 -524.78938 0 1052200 -524.78938 -524.78938 -0.10087189 0.044459536 -0.19733753 -0.14973769 -524.78938 0 1052300 -524.78938 -524.78938 -0.06187683 -0.12707339 -0.04858028 -0.0099768182 -524.78938 0 1052400 -524.78938 -524.78938 -4.0557309e-06 -4.0074033e-05 -1.8646671e-06 2.9771508e-05 -524.78938 0 1052405 -524.78938 -524.78938 1.428123e-06 -2.340911e-05 3.3863655e-06 2.4307113e-05 -524.78938 0 Loop time of 0.477092 on 1 procs for 547 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 = -524.784813653 -524.78938183 -524.78938183 Force two-norm initial, final = 1.04019 3.03088e-08 Force max component initial, final = 1.00117 1.93006e-08 Final line search alpha, max atom move = 1 1.93006e-08 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39521 | 0.39521 | 0.39521 | 0.0 | 82.84 Neigh | 0.030543 | 0.030543 | 0.030543 | 0.0 | 6.40 Comm | 0.01417 | 0.01417 | 0.01417 | 0.0 | 2.97 Output | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.01 Modify | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.08 Other | | 0.03671 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 80 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 : 1052405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052405 -524.86446 -524.86446 -358.44018 -204.63468 49.639436 -920.32529 -524.86446 0 1052500 -524.86686 -524.86686 -13.339199 -33.863217 -10.292059 4.1376781 -524.86686 0 1052600 -524.86687 -524.86687 0.48797154 1.435023 4.6244418 -4.5955501 -524.86687 0 1052700 -524.86687 -524.86687 0.033656038 0.29055505 0.038030662 -0.2276176 -524.86687 0 1052800 -524.86687 -524.86687 0.028735865 0.01747483 0.037133074 0.031599691 -524.86687 0 1052842 -524.86687 -524.86687 7.3501268e-05 0.00047270413 0.00032267624 -0.00057487656 -524.86687 0 Loop time of 0.388936 on 1 procs for 437 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.864459224 -524.866871636 -524.866871636 Force two-norm initial, final = 0.777225 6.49673e-07 Force max component initial, final = 0.73043 4.56287e-07 Final line search alpha, max atom move = 1 4.56287e-07 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31662 | 0.31662 | 0.31662 | 0.0 | 81.41 Neigh | 0.030454 | 0.030454 | 0.030454 | 0.0 | 7.83 Comm | 0.011768 | 0.011768 | 0.011768 | 0.0 | 3.03 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.08 Other | | 0.02973 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 80 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1052842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052842 -524.90901 -524.90901 -321.70229 -407.48385 27.066982 -584.69001 -524.90901 0 1052900 -524.90994 -524.90994 -8.0515742 -30.091911 -13.233534 19.170722 -524.90994 0 1053000 -524.90998 -524.90998 0.52755723 0.52994331 0.72858712 0.32414126 -524.90998 0 1053100 -524.90998 -524.90998 0.015671298 -0.043815767 -0.012694434 0.10352409 -524.90998 0 1053200 -524.90998 -524.90998 -5.0321184e-05 -0.00087857706 0.0051610117 -0.0044333982 -524.90998 0 1053257 -524.90998 -524.90998 0.00027310727 0.00025881875 0.00031278523 0.00024771784 -524.90998 0 Loop time of 0.362592 on 1 procs for 415 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 = -524.909011269 -524.909984215 -524.909984215 Force two-norm initial, final = 0.581422 4.01645e-07 Force max component initial, final = 0.463931 2.48117e-07 Final line search alpha, max atom move = 1 2.48117e-07 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29895 | 0.29895 | 0.29895 | 0.0 | 82.45 Neigh | 0.024917 | 0.024917 | 0.024917 | 0.0 | 6.87 Comm | 0.010815 | 0.010815 | 0.010815 | 0.0 | 2.98 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.01 Modify | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.09 Other | | 0.02754 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19551 ave 19551 max 19551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19551 Ave neighs/atom = 168.543 Neighbor list builds = 66 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1053257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053257 -524.91732 -524.91732 -213.22045 -506.24758 83.272207 -216.68598 -524.91732 0 1053300 -524.91747 -524.91747 -2.1674137 0.90281966 5.0357755 -12.440836 -524.91747 0 1053400 -524.91748 -524.91748 0.088520746 -0.11941937 0.30018633 0.084795272 -524.91748 0 1053500 -524.91748 -524.91748 0.070855163 0.042647901 0.10626572 0.063651865 -524.91748 0 1053523 -524.91748 -524.91748 -0.010331051 -0.0048918952 -0.01527954 -0.010821717 -524.91748 0 Loop time of 0.223581 on 1 procs for 266 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.917324394 -524.917479359 -524.917479359 Force two-norm initial, final = 0.444252 1.65087e-05 Force max component initial, final = 0.401607 1.21186e-05 Final line search alpha, max atom move = 1 1.21186e-05 Iterations, force evaluations = 266 532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19189 | 0.19189 | 0.19189 | 0.0 | 85.82 Neigh | 0.0075803 | 0.0075803 | 0.0075803 | 0.0 | 3.39 Comm | 0.0062561 | 0.0062561 | 0.0062561 | 0.0 | 2.80 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.02 Modify | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.09 Other | | 0.01763 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 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 : 1053523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053523 -524.89121 -524.89121 -73.627756 -528.82803 168.10713 139.83763 -524.89121 0 1053600 -524.89134 -524.89134 2.4645076 3.5522705 1.652583 2.1886692 -524.89134 0 1053700 -524.89134 -524.89134 1.4374337 1.3477555 1.112572 1.8519737 -524.89134 0 1053800 -524.89134 -524.89134 0.66850722 0.72009965 0.99230247 0.29311955 -524.89134 0 1053900 -524.89134 -524.89134 0.19613359 0.20571874 0.19449704 0.18818499 -524.89134 0 1054000 -524.89134 -524.89134 -0.099204983 -0.078251477 -0.10595856 -0.11340491 -524.89134 0 1054089 -524.89134 -524.89134 0.012637705 0.012839311 0.019385067 0.0056887382 -524.89134 0 Loop time of 0.465611 on 1 procs for 566 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.891211049 -524.89133947 -524.89133947 Force two-norm initial, final = 0.45574 2.63963e-05 Force max component initial, final = 0.419468 1.5374e-05 Final line search alpha, max atom move = 1 1.5374e-05 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40928 | 0.40928 | 0.40928 | 0.0 | 87.90 Neigh | 0.0056746 | 0.0056746 | 0.0056746 | 0.0 | 1.22 Comm | 0.012666 | 0.012666 | 0.012666 | 0.0 | 2.72 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.09 Other | | 0.03752 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 Neighbor list builds = 15 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1054089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054089 -524.83691 -524.83691 66.677281 -487.91501 240.1424 447.80445 -524.83691 0 1054100 -524.83746 -524.83746 -23.730995 -20.09974 -25.31197 -25.781274 -524.83746 0 1054200 -524.8376 -524.8376 3.4116628 -3.63338 13.794521 0.073847226 -524.8376 0 1054300 -524.8376 -524.8376 -0.88749441 -0.38974895 -1.4821622 -0.79057211 -524.8376 0 1054400 -524.8376 -524.8376 -0.31831138 -0.16895383 -0.37941494 -0.40656537 -524.8376 0 1054500 -524.8376 -524.8376 0.002291422 -0.002596209 0.0051147118 0.0043557632 -524.8376 0 1054531 -524.8376 -524.8376 -0.00074114253 -0.00088610837 -0.00037038151 -0.00096693772 -524.8376 0 Loop time of 0.368658 on 1 procs for 442 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.836913974 -524.837599292 -524.837599292 Force two-norm initial, final = 0.570606 1.0854e-06 Force max component initial, final = 0.387003 7.66873e-07 Final line search alpha, max atom move = 1 7.66873e-07 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32062 | 0.32062 | 0.32062 | 0.0 | 86.97 Neigh | 0.0084436 | 0.0084436 | 0.0084436 | 0.0 | 2.29 Comm | 0.010064 | 0.010064 | 0.010064 | 0.0 | 2.73 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.09 Other | | 0.02915 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1054531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054531 -524.90321 -524.90321 -307.67384 -90.073444 -126.93338 -706.01469 -524.90321 0 1054600 -524.90463 -524.90463 -10.211689 -3.9163167 -19.958483 -6.7602664 -524.90463 0 1054700 -524.90467 -524.90467 0.27377012 0.53265047 -0.35044651 0.63910638 -524.90467 0 1054800 -524.90467 -524.90467 -0.81076 -0.5610755 -1.239178 -0.63202647 -524.90467 0 1054900 -524.90467 -524.90467 -0.77521256 -0.85432193 -0.42928019 -1.0420356 -524.90467 0 1055000 -524.90467 -524.90467 0.016488176 0.019515433 0.0083287331 0.021620363 -524.90467 0 1055034 -524.90467 -524.90467 -0.0004838626 -0.001597838 -0.0045017676 0.0046480178 -524.90467 0 Loop time of 0.439169 on 1 procs for 503 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.903205259 -524.904667513 -524.904667513 Force two-norm initial, final = 0.598499 5.5595e-06 Force max component initial, final = 0.560028 3.687e-06 Final line search alpha, max atom move = 1 3.687e-06 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36694 | 0.36694 | 0.36694 | 0.0 | 83.55 Neigh | 0.02546 | 0.02546 | 0.02546 | 0.0 | 5.80 Comm | 0.012702 | 0.012702 | 0.012702 | 0.0 | 2.89 Output | 6.5565e-05 | 6.5565e-05 | 6.5565e-05 | 0.0 | 0.01 Modify | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.08 Other | | 0.03363 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 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 : 1055034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055034 -524.83915 -524.83915 188.08396 -399.84043 355.53948 608.55281 -524.83915 0 1055100 -524.84027 -524.84027 5.1497823 0.98883512 42.391384 -27.930872 -524.84027 0 1055200 -524.8403 -524.8403 0.63193716 4.2190195 -0.51533627 -1.8078717 -524.8403 0 1055300 -524.8403 -524.8403 -0.01283224 -0.01456947 -0.0098100206 -0.014117229 -524.8403 0 1055400 -524.8403 -524.8403 0.00044068224 0.00048370281 0.00052172585 0.00031661806 -524.8403 0 1055500 -524.8403 -524.8403 4.0274395e-06 4.2504952e-06 3.7661687e-06 4.0656548e-06 -524.8403 0 1055591 -524.8403 -524.8403 -1.1722278e-08 -1.5153889e-08 -7.9133171e-09 -1.2099627e-08 -524.8403 0 Loop time of 0.480733 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 = -524.839146764 -524.840301572 -524.840301572 Force two-norm initial, final = 0.660634 1.83413e-11 Force max component initial, final = 0.482624 1.20221e-11 Final line search alpha, max atom move = 1 1.20221e-11 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40427 | 0.40427 | 0.40427 | 0.0 | 84.09 Neigh | 0.02537 | 0.02537 | 0.02537 | 0.0 | 5.28 Comm | 0.013711 | 0.013711 | 0.013711 | 0.0 | 2.85 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.01 Modify | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.09 Other | | 0.03691 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1055591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055591 -524.76396 -524.76396 322.04809 -199.75727 371.20952 794.69203 -524.76396 0 1055600 -524.76531 -524.76531 -323.54066 16.369656 -417.80048 -569.19117 -524.76531 0 1055700 -524.76584 -524.76584 -17.394932 -18.30343 -31.588926 -2.2924391 -524.76584 0 1055800 -524.76584 -524.76584 0.32121286 0.43017512 -0.29359126 0.82705471 -524.76584 0 1055900 -524.76584 -524.76584 0.028008747 -0.0075537627 0.061412161 0.030167843 -524.76584 0 1055987 -524.76584 -524.76584 0.0057565208 0.010708749 0.00025126125 0.0063095517 -524.76584 0 Loop time of 0.351194 on 1 procs for 396 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.763964154 -524.76584172 -524.76584172 Force two-norm initial, final = 0.739651 9.89903e-06 Force max component initial, final = 0.630326 8.49679e-06 Final line search alpha, max atom move = 1 8.49679e-06 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28805 | 0.28805 | 0.28805 | 0.0 | 82.02 Neigh | 0.025608 | 0.025608 | 0.025608 | 0.0 | 7.29 Comm | 0.010511 | 0.010511 | 0.010511 | 0.0 | 2.99 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.00029945 | 0.00029945 | 0.00029945 | 0.0 | 0.09 Other | | 0.02668 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1055987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055987 -524.69095 -524.69095 441.61688 55.216503 360.68797 908.94617 -524.69095 0 1056000 -524.69291 -524.69291 -79.384628 -106.28426 -24.228483 -107.64115 -524.69291 0 1056100 -524.69336 -524.69336 -18.589856 -28.287516 -15.761189 -11.720862 -524.69336 0 1056200 -524.69336 -524.69336 -1.3167799 -1.0961873 -3.3246025 0.47044998 -524.69336 0 1056300 -524.69336 -524.69336 -0.067373191 -0.17770692 -0.028643681 0.0042310282 -524.69336 0 1056400 -524.69336 -524.69336 -0.017894883 -0.016909884 -0.019573824 -0.017200941 -524.69336 0 1056500 -524.69336 -524.69336 -1.050099e-05 -1.9246852e-05 -1.0974255e-05 -1.2818614e-06 -524.69336 0 1056506 -524.69336 -524.69336 -1.8124359e-05 -1.3480903e-05 -1.0741142e-05 -3.015103e-05 -524.69336 0 Loop time of 0.455473 on 1 procs for 519 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 = -524.690954225 -524.693361376 -524.693361376 Force two-norm initial, final = 0.806304 4.57524e-08 Force max component initial, final = 0.721107 2.39208e-08 Final line search alpha, max atom move = 1 2.39208e-08 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37929 | 0.37929 | 0.37929 | 0.0 | 83.27 Neigh | 0.027269 | 0.027269 | 0.027269 | 0.0 | 5.99 Comm | 0.013359 | 0.013359 | 0.013359 | 0.0 | 2.93 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.09 Other | | 0.03508 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1056506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056506 -524.62965 -524.62965 460.27818 162.02145 303.2877 915.5254 -524.62965 0 1056600 -524.632 -524.632 12.835605 9.8429798 3.7173418 24.946494 -524.632 0 1056700 -524.63201 -524.63201 -0.065571241 0.68384504 -2.7670403 1.8864815 -524.63201 0 1056800 -524.63201 -524.63201 -0.26922738 -0.73867049 -0.093454294 0.024442645 -524.63201 0 1056900 -524.63201 -524.63201 -0.00070338275 0.0051040862 -0.0015096125 -0.005704622 -524.63201 0 1057000 -524.63201 -524.63201 0.00024855509 -0.00037012363 0.00060484298 0.00051094593 -524.63201 0 1057100 -524.63201 -524.63201 7.8673697e-07 6.5418372e-06 1.8296231e-06 -6.0112494e-06 -524.63201 0 1057148 -524.63201 -524.63201 -7.5405008e-08 -5.6799643e-09 -5.0279043e-08 -1.7025602e-07 -524.63201 0 Loop time of 0.551567 on 1 procs for 642 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 = -524.629652083 -524.632011132 -524.632011132 Force two-norm initial, final = 0.802378 2.50341e-10 Force max component initial, final = 0.726551 1.35118e-10 Final line search alpha, max atom move = 1 1.35118e-10 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46591 | 0.46591 | 0.46591 | 0.0 | 84.47 Neigh | 0.026404 | 0.026404 | 0.026404 | 0.0 | 4.79 Comm | 0.015709 | 0.015709 | 0.015709 | 0.0 | 2.85 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.00049257 | 0.00049257 | 0.00049257 | 0.0 | 0.09 Other | | 0.04298 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1057148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057148 -524.58307 -524.58307 407.74887 149.51075 224.07186 849.66399 -524.58307 0 1057200 -524.58492 -524.58492 27.403321 14.529137 16.31954 51.361286 -524.58492 0 1057300 -524.58498 -524.58498 -0.55801788 -1.8535619 -0.060008573 0.23951682 -524.58498 0 1057400 -524.58498 -524.58498 -0.73946151 -0.98490607 -1.242219 0.0087405119 -524.58498 0 1057500 -524.58498 -524.58498 -0.037273069 -0.0082014664 -0.13713957 0.033521829 -524.58498 0 1057600 -524.58498 -524.58498 0.00053942059 0.00063837927 -0.0016697518 0.0026496343 -524.58498 0 1057611 -524.58498 -524.58498 0.00048139888 -0.0012013467 0.00036461646 0.0022809269 -524.58498 0 Loop time of 0.40115 on 1 procs for 463 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.583071262 -524.584983525 -524.584983525 Force two-norm initial, final = 0.727796 2.46507e-06 Force max component initial, final = 0.674509 1.81075e-06 Final line search alpha, max atom move = 1 1.81075e-06 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3366 | 0.3366 | 0.3366 | 0.0 | 83.91 Neigh | 0.021706 | 0.021706 | 0.021706 | 0.0 | 5.41 Comm | 0.011583 | 0.011583 | 0.011583 | 0.0 | 2.89 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.09 Other | | 0.03083 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1057611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057611 -524.55218 -524.55218 332.69629 87.618883 162.55646 747.91352 -524.55218 0 1057700 -524.55348 -524.55348 59.4101 88.72758 73.774487 15.728231 -524.55348 0 1057800 -524.5535 -524.5535 1.4059064 0.93531144 3.5271579 -0.24475021 -524.5535 0 1057900 -524.5535 -524.5535 0.29143822 -0.94910304 1.1607799 0.66263774 -524.5535 0 1058000 -524.5535 -524.5535 -0.012007513 -0.019246841 -0.0054626722 -0.011313026 -524.5535 0 1058100 -524.5535 -524.5535 -6.2009792e-06 9.0101902e-05 -0.00011885054 1.01457e-05 -524.5535 0 1058200 -524.5535 -524.5535 1.5761575e-09 -2.9013998e-07 -1.903747e-07 4.8524316e-07 -524.5535 0 1058300 -524.5535 -524.5535 -2.6610488e-09 1.0909516e-08 -1.2157287e-09 -1.7676933e-08 -524.5535 0 1058310 -524.5535 -524.5535 1.7368709e-09 -5.5567733e-09 4.2777457e-09 6.4896403e-09 -524.5535 0 Loop time of 0.593409 on 1 procs for 699 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.552180247 -524.55350164 -524.55350164 Force two-norm initial, final = 0.624765 1.24259e-11 Force max component initial, final = 0.593921 5.15337e-12 Final line search alpha, max atom move = 1 5.15337e-12 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50792 | 0.50792 | 0.50792 | 0.0 | 85.59 Neigh | 0.02223 | 0.02223 | 0.02223 | 0.0 | 3.75 Comm | 0.01657 | 0.01657 | 0.01657 | 0.0 | 2.79 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.08 Other | | 0.04611 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1058310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058310 -524.5339 -524.5339 218.42918 -50.905296 99.202277 606.99055 -524.5339 0 1058400 -524.53462 -524.53462 -3.2214694 5.7015786 -4.9305354 -10.435451 -524.53462 0 1058500 -524.53462 -524.53462 0.014213025 -0.11514962 -0.10624637 0.26403507 -524.53462 0 1058600 -524.53462 -524.53462 -0.050399186 -0.29237437 0.024918062 0.11625875 -524.53462 0 1058700 -524.53462 -524.53462 -0.25998807 -0.0932348 -0.41646531 -0.2702641 -524.53462 0 1058767 -524.53462 -524.53462 0.00068855641 -0.0028808142 0.0044920349 0.0004544486 -524.53462 0 Loop time of 0.393914 on 1 procs for 457 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 = -524.533900789 -524.534623731 -524.534623731 Force two-norm initial, final = 0.49625 1.91585e-05 Force max component initial, final = 0.482142 5.04631e-06 Final line search alpha, max atom move = 1 5.04631e-06 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33265 | 0.33265 | 0.33265 | 0.0 | 84.45 Neigh | 0.019198 | 0.019198 | 0.019198 | 0.0 | 4.87 Comm | 0.011264 | 0.011264 | 0.011264 | 0.0 | 2.86 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.00034356 | 0.00034356 | 0.00034356 | 0.0 | 0.09 Other | | 0.0304 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1058767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058767 -524.52693 -524.52693 194.83976 46.318092 45.062788 493.13841 -524.52693 0 1058800 -524.52727 -524.52727 16.101672 27.161357 -3.1675177 24.311176 -524.52727 0 1058900 -524.52733 -524.52733 0.46002771 0.42908552 -0.15874887 1.1097465 -524.52733 0 1059000 -524.52733 -524.52733 -0.39501328 -2.2182829 -0.46972372 1.5029667 -524.52733 0 1059100 -524.52733 -524.52733 -0.087094318 -0.11593614 -0.090714774 -0.05463204 -524.52733 0 1059200 -524.52733 -524.52733 1.8408615e-06 -5.1022159e-05 9.0018327e-05 -3.3473583e-05 -524.52733 0 1059241 -524.52733 -524.52733 1.1286955e-05 1.7909536e-05 -2.4173401e-05 4.0124732e-05 -524.52733 0 Loop time of 0.408432 on 1 procs for 474 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.526932143 -524.527333712 -524.527333712 Force two-norm initial, final = 0.397817 4.1683e-08 Force max component initial, final = 0.391782 3.18767e-08 Final line search alpha, max atom move = 1 3.18767e-08 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34831 | 0.34831 | 0.34831 | 0.0 | 85.28 Neigh | 0.017044 | 0.017044 | 0.017044 | 0.0 | 4.17 Comm | 0.011452 | 0.011452 | 0.011452 | 0.0 | 2.80 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.0003674 | 0.0003674 | 0.0003674 | 0.0 | 0.09 Other | | 0.0312 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1059241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059241 -524.53101 -524.53101 149.73072 133.13836 -13.220604 329.27442 -524.53101 0 1059300 -524.53114 -524.53114 13.066683 14.654795 18.575265 5.9699888 -524.53114 0 1059400 -524.53115 -524.53115 -3.6378344 -3.2012474 -2.5197188 -5.192537 -524.53115 0 1059500 -524.53116 -524.53116 -0.045050827 -0.85368963 -0.57531846 1.2938556 -524.53116 0 1059600 -524.53116 -524.53116 -0.97684061 -0.95272969 -1.3032202 -0.67457193 -524.53116 0 1059700 -524.53116 -524.53116 -0.0023355363 -5.2017502e-05 -0.0054183967 -0.0015361947 -524.53116 0 1059720 -524.53116 -524.53116 -0.10077026 -0.1512347 -0.1084464 -0.042629683 -524.53116 0 Loop time of 0.417967 on 1 procs for 479 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.531005805 -524.531155304 -524.531155304 Force two-norm initial, final = 0.284438 0.000151888 Force max component initial, final = 0.261641 0.000120179 Final line search alpha, max atom move = 1 0.000120179 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35298 | 0.35298 | 0.35298 | 0.0 | 84.45 Neigh | 0.020834 | 0.020834 | 0.020834 | 0.0 | 4.98 Comm | 0.011817 | 0.011817 | 0.011817 | 0.0 | 2.83 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00036669 | 0.00036669 | 0.00036669 | 0.0 | 0.09 Other | | 0.0319 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1059720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059720 -524.54588 -524.54588 -9.0141025 -7.7830677 -88.557413 69.298173 -524.54588 0 1059800 -524.54602 -524.54602 2.191256 2.0528423 -0.63001429 5.15094 -524.54602 0 1059900 -524.54602 -524.54602 -0.28910692 -0.071075228 -0.11149221 -0.68475332 -524.54602 0 1060000 -524.54602 -524.54602 0.072658657 -0.10323909 0.094007626 0.22720743 -524.54602 0 1060100 -524.54602 -524.54602 -0.00020732515 -0.0026808986 -0.0026929771 0.0047519003 -524.54602 0 1060189 -524.54602 -524.54602 2.5786327e-06 -7.6161848e-06 -7.7648043e-06 2.3116887e-05 -524.54602 0 Loop time of 0.391999 on 1 procs for 469 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.545881443 -524.54602237 -524.54602237 Force two-norm initial, final = 0.113699 2.04321e-08 Force max component initial, final = 0.0703751 1.83698e-08 Final line search alpha, max atom move = 1 1.83698e-08 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34322 | 0.34322 | 0.34322 | 0.0 | 87.56 Neigh | 0.0069599 | 0.0069599 | 0.0069599 | 0.0 | 1.78 Comm | 0.010551 | 0.010551 | 0.010551 | 0.0 | 2.69 Output | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.01 Modify | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.09 Other | | 0.03089 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1060189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060189 -524.57378 -524.57378 -145.28107 -126.72097 -154.80814 -154.3141 -524.57378 0 1060200 -524.57422 -524.57422 -9.3415471 -32.072865 -76.828845 80.877069 -524.57422 0 1060300 -524.57427 -524.57427 -1.4987233 -4.6134299 -4.3339731 4.4512333 -524.57427 0 1060400 -524.57427 -524.57427 -0.6211992 0.27161239 -2.4309532 0.29574322 -524.57427 0 1060500 -524.57427 -524.57427 0.10305798 -0.43840018 0.01424135 0.73333278 -524.57427 0 1060600 -524.57427 -524.57427 -0.07539718 -0.067076865 -0.063317172 -0.095797501 -524.57427 0 1060643 -524.57427 -524.57427 -7.3957256e-05 -0.00010098666 -4.2439079e-05 -7.8446027e-05 -524.57427 0 Loop time of 0.390534 on 1 procs for 454 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 = -524.573776105 -524.574270528 -524.574270528 Force two-norm initial, final = 0.231308 2.09507e-07 Force max component initial, final = 0.123021 8.02447e-08 Final line search alpha, max atom move = 1 8.02447e-08 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.333 | 0.333 | 0.333 | 0.0 | 85.27 Neigh | 0.015682 | 0.015682 | 0.015682 | 0.0 | 4.02 Comm | 0.010978 | 0.010978 | 0.010978 | 0.0 | 2.81 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00034547 | 0.00034547 | 0.00034547 | 0.0 | 0.09 Other | | 0.03046 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1060643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060643 -524.61441 -524.61441 -208.92809 -137.87907 -215.79876 -273.10645 -524.61441 0 1060700 -524.61527 -524.61527 31.252089 16.761166 9.8830098 67.112091 -524.61527 0 1060800 -524.6153 -524.6153 -1.0966269 -1.9751238 -0.46225705 -0.8524999 -524.6153 0 1060900 -524.6153 -524.6153 -0.49022582 -0.52066117 -0.55962346 -0.39039284 -524.6153 0 1061000 -524.6153 -524.6153 -0.010866354 -0.053387907 0.013396335 0.0073925114 -524.6153 0 1061051 -524.6153 -524.6153 0.062699232 0.081083149 0.059130779 0.047883768 -524.6153 0 Loop time of 0.363473 on 1 procs for 408 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.614405903 -524.615295692 -524.615295692 Force two-norm initial, final = 0.330759 9.10785e-05 Force max component initial, final = 0.217002 6.44168e-05 Final line search alpha, max atom move = 1 6.44168e-05 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30278 | 0.30278 | 0.30278 | 0.0 | 83.30 Neigh | 0.02183 | 0.02183 | 0.02183 | 0.0 | 6.01 Comm | 0.010633 | 0.010633 | 0.010633 | 0.0 | 2.93 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.09 Other | | 0.02784 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 1061051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061051 -524.66637 -524.66637 -227.39767 -98.716369 -260.95166 -322.52497 -524.66637 0 1061100 -524.66744 -524.66744 -27.489811 -53.622339 -17.11185 -11.735243 -524.66744 0 1061200 -524.66749 -524.66749 -0.55727718 -0.91423827 -1.7873727 1.0297795 -524.66749 0 1061300 -524.66749 -524.66749 1.0411874 1.2810584 0.55655659 1.2859472 -524.66749 0 1061400 -524.66749 -524.66749 -0.16211903 -0.38206062 0.35182033 -0.45611679 -524.66749 0 1061471 -524.66749 -524.66749 0.082430099 0.098750885 0.067970136 0.080569278 -524.66749 0 Loop time of 0.373648 on 1 procs for 420 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 = -524.666366422 -524.667490249 -524.667490249 Force two-norm initial, final = 0.374389 0.000119044 Force max component initial, final = 0.25622 7.84338e-05 Final line search alpha, max atom move = 1 7.84338e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30906 | 0.30906 | 0.30906 | 0.0 | 82.71 Neigh | 0.025538 | 0.025538 | 0.025538 | 0.0 | 6.83 Comm | 0.010866 | 0.010866 | 0.010866 | 0.0 | 2.91 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.01 Modify | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.08 Other | | 0.02784 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1061471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061471 -524.72331 -524.72331 -143.62732 122.29109 -264.99421 -288.17885 -524.72331 0 1061500 -524.72417 -524.72417 7.675283 -22.545898 41.49277 4.0789775 -524.72417 0 1061600 -524.72421 -524.72421 1.232068 0.65166129 1.4827181 1.5618246 -524.72421 0 1061700 -524.72421 -524.72421 -0.30380004 -0.30253108 -0.21007371 -0.39879532 -524.72421 0 1061762 -524.72421 -524.72421 -0.020373971 -0.015714426 -0.034370856 -0.01103663 -524.72421 0 Loop time of 0.254764 on 1 procs for 291 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 = -524.723310981 -524.724211578 -524.724211578 Force two-norm initial, final = 0.356273 4.43867e-05 Force max component initial, final = 0.228885 2.72974e-05 Final line search alpha, max atom move = 1 2.72974e-05 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21402 | 0.21402 | 0.21402 | 0.0 | 84.01 Neigh | 0.013954 | 0.013954 | 0.013954 | 0.0 | 5.48 Comm | 0.0072684 | 0.0072684 | 0.0072684 | 0.0 | 2.85 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.01 Modify | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.08 Other | | 0.01927 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1061762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061762 -524.77473 -524.77473 -53.30311 317.06295 -242.50424 -234.46804 -524.77473 0 1061800 -524.77524 -524.77524 -52.462324 -9.3802242 -72.158766 -75.847982 -524.77524 0 1061900 -524.77528 -524.77528 0.83594286 1.1771632 4.6672291 -3.3365636 -524.77528 0 1062000 -524.77528 -524.77528 0.07154287 0.08593013 0.048290789 0.080407692 -524.77528 0 1062100 -524.77528 -524.77528 0.010899206 0.01776791 0.0035672382 0.011362471 -524.77528 0 1062200 -524.77528 -524.77528 4.6841537e-06 8.2977147e-07 8.8372352e-06 4.3854544e-06 -524.77528 0 1062229 -524.77528 -524.77528 -6.4486486e-08 -2.599765e-06 -1.6964771e-06 4.1027826e-06 -524.77528 0 Loop time of 0.410028 on 1 procs for 467 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 = -524.774725912 -524.775284087 -524.775284087 Force two-norm initial, final = 0.38424 4.79622e-09 Force max component initial, final = 0.251789 3.25826e-09 Final line search alpha, max atom move = 1 3.25826e-09 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34361 | 0.34361 | 0.34361 | 0.0 | 83.80 Neigh | 0.023152 | 0.023152 | 0.023152 | 0.0 | 5.65 Comm | 0.011735 | 0.011735 | 0.011735 | 0.0 | 2.86 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.08 Other | | 0.03113 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1062229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062229 -524.8105 -524.8105 -16.871931 394.72832 -204.51856 -240.82555 -524.8105 0 1062300 -524.81081 -524.81081 1.0608878 -11.086954 6.8340479 7.4355698 -524.81081 0 1062400 -524.81081 -524.81081 -1.0263241 -1.5961716 -0.90176889 -0.58103174 -524.81081 0 1062500 -524.81081 -524.81081 -1.0547285 -1.220759 -1.8991109 -0.044315463 -524.81081 0 1062600 -524.81081 -524.81081 0.7730191 1.0424432 0.75006608 0.52654803 -524.81081 0 1062700 -524.81081 -524.81081 -0.047063248 0.13408225 0.017277578 -0.29254957 -524.81081 0 1062718 -524.81081 -524.81081 -0.0026552935 -0.0058526424 -0.0092817318 0.0071684936 -524.81081 0 Loop time of 0.419369 on 1 procs for 489 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.810495345 -524.810810177 -524.810810177 Force two-norm initial, final = 0.407663 1.62336e-05 Force max component initial, final = 0.313441 7.37083e-06 Final line search alpha, max atom move = 1 7.37083e-06 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36063 | 0.36063 | 0.36063 | 0.0 | 85.99 Neigh | 0.014499 | 0.014499 | 0.014499 | 0.0 | 3.46 Comm | 0.011494 | 0.011494 | 0.011494 | 0.0 | 2.74 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.08 Other | | 0.03235 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1062718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062718 -524.82357 -524.82357 -12.394999 383.12864 -152.23205 -268.08159 -524.82357 0 1062800 -524.82373 -524.82373 2.0874217 0.98220489 2.8473672 2.432693 -524.82373 0 1062900 -524.82373 -524.82373 0.44158496 0.65276164 0.82725536 -0.15526212 -524.82373 0 1063000 -524.82373 -524.82373 0.7629144 0.69760536 -0.17483173 1.7659696 -524.82373 0 1063100 -524.82373 -524.82373 0.26554265 -0.11239946 0.90600239 0.003025012 -524.82373 0 1063200 -524.82373 -524.82373 0.00087531338 -0.00054825636 -0.00014890871 0.0033231052 -524.82373 0 1063300 -524.82373 -524.82373 1.5144531e-06 2.9622004e-05 4.2084328e-05 -6.7162973e-05 -524.82373 0 1063304 -524.82373 -524.82373 -5.1977629e-05 -7.9683879e-05 -8.2742318e-05 6.4933107e-06 -524.82373 0 Loop time of 0.499607 on 1 procs for 586 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.823566192 -524.823732998 -524.823732998 Force two-norm initial, final = 0.391431 1.21053e-07 Force max component initial, final = 0.304216 6.57032e-08 Final line search alpha, max atom move = 1 6.57032e-08 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43292 | 0.43292 | 0.43292 | 0.0 | 86.65 Neigh | 0.013785 | 0.013785 | 0.013785 | 0.0 | 2.76 Comm | 0.013581 | 0.013581 | 0.013581 | 0.0 | 2.72 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.09 Other | | 0.03879 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063304 -524.80987 -524.80987 60.3738 364.42383 -80.628338 -102.67409 -524.80987 0 1063400 -524.80998 -524.80998 0.29395208 -1.5452415 0.34812442 2.0789733 -524.80998 0 1063500 -524.80998 -524.80998 -0.00097914688 -0.00039404775 -0.0013745146 -0.0011688783 -524.80998 0 1063549 -524.80998 -524.80998 0.00025370267 0.00023679452 0.00033670572 0.00018760778 -524.80998 0 Loop time of 0.206451 on 1 procs for 245 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 = -524.809870298 -524.809981025 -524.809981025 Force two-norm initial, final = 0.312287 8.64669e-07 Force max component initial, final = 0.289352 2.67369e-07 Final line search alpha, max atom move = 1 2.67369e-07 Iterations, force evaluations = 245 490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18071 | 0.18071 | 0.18071 | 0.0 | 87.53 Neigh | 0.0038197 | 0.0038197 | 0.0038197 | 0.0 | 1.85 Comm | 0.0055616 | 0.0055616 | 0.0055616 | 0.0 | 2.69 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.01 Modify | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.09 Other | | 0.01615 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063549 -524.76738 -524.76738 166.34886 313.22888 -14.005345 199.82303 -524.76738 0 1063600 -524.76805 -524.76805 -2.5039873 35.513822 -24.650564 -18.37522 -524.76805 0 1063700 -524.76806 -524.76806 -1.5011161 0.019176865 -1.6423478 -2.8801775 -524.76806 0 1063800 -524.76806 -524.76806 -0.27674461 -0.30121199 -0.63116274 0.1021409 -524.76806 0 1063828 -524.76806 -524.76806 -0.0300363 -0.0091770052 -0.056436745 -0.024495148 -524.76806 0 Loop time of 0.243628 on 1 procs for 279 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.767377028 -524.768058706 -524.768058706 Force two-norm initial, final = 0.323702 5.71492e-05 Force max component initial, final = 0.248712 4.482e-05 Final line search alpha, max atom move = 1 4.482e-05 Iterations, force evaluations = 279 558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20605 | 0.20605 | 0.20605 | 0.0 | 84.58 Neigh | 0.011674 | 0.011674 | 0.011674 | 0.0 | 4.79 Comm | 0.006952 | 0.006952 | 0.006952 | 0.0 | 2.85 Output | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.01 Modify | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.09 Other | | 0.0187 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063828 -524.69709 -524.69709 207.25709 158.31004 -9.6513785 473.11261 -524.69709 0 1063900 -524.69889 -524.69889 13.89912 25.405417 -52.025918 68.31786 -524.69889 0 1064000 -524.6989 -524.6989 2.5212438 3.8925788 0.29406575 3.3770869 -524.6989 0 1064100 -524.6989 -524.6989 -0.52349532 -1.4892652 -0.9400342 0.85881341 -524.6989 0 1064200 -524.6989 -524.6989 -0.18157522 -0.15246069 -0.230402 -0.16186298 -524.6989 0 1064300 -524.6989 -524.6989 -0.0026369343 -0.0040548463 -0.00060815003 -0.0032478065 -524.6989 0 1064302 -524.6989 -524.6989 -5.3150241e-05 0.00011394993 -0.00043492016 0.0001615195 -524.6989 0 Loop time of 0.416841 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 = -524.697091307 -524.698898175 -524.698898175 Force two-norm initial, final = 0.444446 7.68389e-07 Force max component initial, final = 0.37572 3.45465e-07 Final line search alpha, max atom move = 1 3.45465e-07 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35081 | 0.35081 | 0.35081 | 0.0 | 84.16 Neigh | 0.021687 | 0.021687 | 0.021687 | 0.0 | 5.20 Comm | 0.011999 | 0.011999 | 0.011999 | 0.0 | 2.88 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.01 Modify | 0.00035238 | 0.00035238 | 0.00035238 | 0.0 | 0.08 Other | | 0.03193 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1064302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064302 -524.60228 -524.60228 221.35723 -3.464809 -15.740059 683.27657 -524.60228 0 1064400 -524.60538 -524.60538 30.506603 72.724682 9.9373796 8.857748 -524.60538 0 1064500 -524.6054 -524.6054 1.4605034 2.6414314 1.3139312 0.42614755 -524.6054 0 1064600 -524.6054 -524.6054 0.16913144 0.10635727 0.091706512 0.30933053 -524.6054 0 1064700 -524.6054 -524.6054 -0.77982698 -1.0779059 -0.76406839 -0.49750668 -524.6054 0 1064800 -524.6054 -524.6054 -0.042017172 0.049586749 -0.24125082 0.065612556 -524.6054 0 1064875 -524.6054 -524.6054 0.011141435 0.0057072727 0.0077640644 0.019952969 -524.6054 0 Loop time of 0.50991 on 1 procs for 573 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 = -524.60228315 -524.605399227 -524.605399227 Force two-norm initial, final = 0.60089 2.56058e-05 Force max component initial, final = 0.542741 1.58481e-05 Final line search alpha, max atom move = 1 1.58481e-05 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42267 | 0.42267 | 0.42267 | 0.0 | 82.89 Neigh | 0.033946 | 0.033946 | 0.033946 | 0.0 | 6.66 Comm | 0.014811 | 0.014811 | 0.014811 | 0.0 | 2.90 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.09 Other | | 0.03798 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1064875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064875 -524.49039 -524.49039 287.51588 -29.178485 30.274332 861.4518 -524.49039 0 1064900 -524.49448 -524.49448 20.581679 12.616716 12.927423 36.200899 -524.49448 0 1065000 -524.49488 -524.49488 0.54253858 1.4501255 2.8829056 -2.7054153 -524.49488 0 1065100 -524.49488 -524.49488 0.92601696 0.84700132 0.68243076 1.2486188 -524.49488 0 1065200 -524.49488 -524.49488 0.23669746 0.28919512 0.16953789 0.25135935 -524.49488 0 1065300 -524.49488 -524.49488 -0.036237896 0.28170663 -0.2031129 -0.18730742 -524.49488 0 1065400 -524.49488 -524.49488 0.014584227 -0.034295191 0.10590659 -0.02785872 -524.49488 0 1065500 -524.49488 -524.49488 -0.0025932131 0.011463835 -0.0045475967 -0.014695878 -524.49488 0 1065524 -524.49488 -524.49488 -0.00019174601 0.0032305036 -0.015863285 0.012057543 -524.49488 0 Loop time of 0.566154 on 1 procs for 649 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 = -524.490392169 -524.494880111 -524.494880111 Force two-norm initial, final = 0.751382 2.3614e-05 Force max component initial, final = 0.684453 1.26075e-05 Final line search alpha, max atom move = 1 1.26075e-05 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47972 | 0.47972 | 0.47972 | 0.0 | 84.73 Neigh | 0.026886 | 0.026886 | 0.026886 | 0.0 | 4.75 Comm | 0.01587 | 0.01587 | 0.01587 | 0.0 | 2.80 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.09 Other | | 0.04308 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1065524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065524 -524.37119 -524.37119 360.53565 14.820864 76.105272 990.68083 -524.37119 0 1065600 -524.37649 -524.37649 -10.709321 -7.9308648 -0.59716297 -23.599935 -524.37649 0 1065700 -524.37658 -524.37658 1.7789372 1.6531562 0.22296457 3.4606908 -524.37658 0 1065800 -524.37658 -524.37658 -0.11688824 -0.30756232 0.1508545 -0.19395689 -524.37658 0 1065900 -524.37658 -524.37658 0.0053691121 -0.029756722 0.0008590531 0.045005005 -524.37658 0 1066000 -524.37658 -524.37658 -2.8983993e-07 6.3121752e-07 -2.0638413e-06 5.63104e-07 -524.37658 0 1066071 -524.37658 -524.37658 -2.2332836e-07 -2.4550172e-07 -2.37319e-07 -1.8716437e-07 -524.37658 0 Loop time of 0.490971 on 1 procs for 547 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 = -524.371191398 -524.376583162 -524.376583162 Force two-norm initial, final = 0.859477 3.72018e-10 Force max component initial, final = 0.787378 1.95211e-10 Final line search alpha, max atom move = 1 1.95211e-10 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40448 | 0.40448 | 0.40448 | 0.0 | 82.38 Neigh | 0.035386 | 0.035386 | 0.035386 | 0.0 | 7.21 Comm | 0.014404 | 0.014404 | 0.014404 | 0.0 | 2.93 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00042248 | 0.00042248 | 0.00042248 | 0.0 | 0.09 Other | | 0.03622 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 92 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1066071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066071 -524.25261 -524.25261 301.47582 -81.517015 17.037921 968.90654 -524.25261 0 1066100 -524.25755 -524.25755 -14.215755 -16.584831 -24.993931 -1.0685037 -524.25755 0 1066200 -524.25802 -524.25802 3.3623379 3.5742079 3.4094548 3.1033511 -524.25802 0 1066300 -524.25803 -524.25803 0.61123498 0.80881156 -0.43373562 1.458629 -524.25803 0 1066400 -524.25803 -524.25803 0.41507474 0.38365357 -0.059705403 0.92127605 -524.25803 0 1066500 -524.25803 -524.25803 -0.35913667 -0.4731176 -0.32615404 -0.27813838 -524.25803 0 1066587 -524.25803 -524.25803 -0.0028572421 -0.006108882 -0.0017550115 -0.00070783274 -524.25803 0 Loop time of 0.457378 on 1 procs for 516 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.252611575 -524.258027184 -524.258027184 Force two-norm initial, final = 0.843664 7.60249e-06 Force max component initial, final = 0.770372 4.85932e-06 Final line search alpha, max atom move = 1 4.85932e-06 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38306 | 0.38306 | 0.38306 | 0.0 | 83.75 Neigh | 0.026525 | 0.026525 | 0.026525 | 0.0 | 5.80 Comm | 0.013021 | 0.013021 | 0.013021 | 0.0 | 2.85 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.01 Modify | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.08 Other | | 0.03432 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 69 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1066587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066587 -524.13696 -524.13696 220.77166 -246.26151 -12.051285 920.62777 -524.13696 0 1066600 -524.14091 -524.14091 -161.1395 -164.27543 -28.199327 -290.94373 -524.14091 0 1066700 -524.14163 -524.14163 -14.081138 -22.111289 -2.1290485 -18.003076 -524.14163 0 1066800 -524.14164 -524.14164 0.48027806 3.9654025 -0.32128304 -2.2032853 -524.14164 0 1066900 -524.14164 -524.14164 -0.068215614 0.03531288 0.012961538 -0.25292126 -524.14164 0 1067000 -524.14164 -524.14164 0.0032533194 -0.048748479 0.06778961 -0.0092811731 -524.14164 0 1067051 -524.14164 -524.14164 -0.0013682027 -0.0014342133 -0.0011442874 -0.0015261073 -524.14164 0 Loop time of 0.424195 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 = -524.136957833 -524.141644873 -524.141644873 Force two-norm initial, final = 0.819834 1.90145e-06 Force max component initial, final = 0.732253 1.21372e-06 Final line search alpha, max atom move = 1 1.21372e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.344 | 0.344 | 0.344 | 0.0 | 81.10 Neigh | 0.036309 | 0.036309 | 0.036309 | 0.0 | 8.56 Comm | 0.012651 | 0.012651 | 0.012651 | 0.0 | 2.98 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.07 Other | | 0.03086 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 94 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1067051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067051 -524.02609 -524.02609 218.11409 -229.02742 4.3965636 878.97312 -524.02609 0 1067100 -524.03018 -524.03018 -3.1578671 2.8531949 -1.9329855 -10.393811 -524.03018 0 1067200 -524.03033 -524.03033 1.6200804 8.7348602 -20.860264 16.985645 -524.03033 0 1067300 -524.03033 -524.03033 0.075907897 0.054470253 0.14268191 0.030571526 -524.03033 0 1067400 -524.03033 -524.03033 0.099247651 0.0095677923 0.080091862 0.2080833 -524.03033 0 1067500 -524.03033 -524.03033 -0.0047665802 0.030937046 -0.093944378 0.048707592 -524.03033 0 1067600 -524.03033 -524.03033 -5.332443e-05 0.00011480615 -4.2692493e-05 -0.00023208694 -524.03033 0 1067618 -524.03033 -524.03033 -0.00019013818 -0.00050612507 -0.0001329053 6.8615832e-05 -524.03033 0 Loop time of 0.497854 on 1 procs for 567 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 = -524.02609194 -524.030332198 -524.030332198 Force two-norm initial, final = 0.779453 4.24634e-07 Force max component initial, final = 0.699337 4.02862e-07 Final line search alpha, max atom move = 1 4.02862e-07 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42113 | 0.42113 | 0.42113 | 0.0 | 84.59 Neigh | 0.024691 | 0.024691 | 0.024691 | 0.0 | 4.96 Comm | 0.014031 | 0.014031 | 0.014031 | 0.0 | 2.82 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.09 Other | | 0.0375 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1067618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067618 -523.92549 -523.92549 247.25696 -118.24683 32.696036 827.32167 -523.92549 0 1067700 -523.92919 -523.92919 -6.8902121 -11.674881 -11.737278 2.7415221 -523.92919 0 1067800 -523.92922 -523.92922 -7.4582741 -11.610104 -9.268141 -1.4965777 -523.92922 0 1067900 -523.92922 -523.92922 -3.0573173 -0.57106611 -4.8158907 -3.7849951 -523.92922 0 1068000 -523.92922 -523.92922 0.27463242 1.5376693 -0.55614373 -0.15762833 -523.92922 0 1068100 -523.92922 -523.92922 0.18412334 0.18943121 0.15482685 0.20811197 -523.92922 0 1068127 -523.92922 -523.92922 0.0010152089 0.0018321981 -0.0015891106 0.0028025391 -523.92922 0 Loop time of 0.463386 on 1 procs for 509 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.925490339 -523.929221051 -523.929221051 Force two-norm initial, final = 0.717349 9.07665e-06 Force max component initial, final = 0.658451 2.23041e-06 Final line search alpha, max atom move = 1 2.23041e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38093 | 0.38093 | 0.38093 | 0.0 | 82.21 Neigh | 0.033766 | 0.033766 | 0.033766 | 0.0 | 7.29 Comm | 0.013506 | 0.013506 | 0.013506 | 0.0 | 2.91 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.08 Other | | 0.03474 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 84 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1068127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068127 -523.84017 -523.84017 294.63616 57.257383 60.07871 766.5724 -523.84017 0 1068200 -523.84334 -523.84334 -3.3566069 -0.28115152 -3.3148566 -6.4738124 -523.84334 0 1068300 -523.84337 -523.84337 2.5945191 1.1265488 3.096802 3.5602065 -523.84337 0 1068400 -523.84338 -523.84338 0.40118116 2.1089979 -1.0718781 0.16642366 -523.84338 0 1068500 -523.84338 -523.84338 -0.11091994 -0.099820408 -0.11685048 -0.11608894 -523.84338 0 1068600 -523.84338 -523.84338 0.0086672255 0.0010999777 0.024604647 0.00029705165 -523.84338 0 1068623 -523.84338 -523.84338 0.010352827 0.015084522 0.0058816864 0.010092273 -523.84338 0 Loop time of 0.442937 on 1 procs for 496 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.840174164 -523.843375568 -523.843375568 Force two-norm initial, final = 0.658686 1.52425e-05 Force max component initial, final = 0.610312 1.20141e-05 Final line search alpha, max atom move = 1 1.20141e-05 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36818 | 0.36818 | 0.36818 | 0.0 | 83.12 Neigh | 0.027913 | 0.027913 | 0.027913 | 0.0 | 6.30 Comm | 0.012831 | 0.012831 | 0.012831 | 0.0 | 2.90 Output | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.01 Modify | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.08 Other | | 0.03361 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 71 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1068623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068623 -523.77499 -523.77499 344.54771 260.08038 78.468197 695.09455 -523.77499 0 1068700 -523.77759 -523.77759 -3.0238666 -3.5436406 5.593589 -11.121548 -523.77759 0 1068800 -523.77764 -523.77764 2.0365733 -0.31001102 3.1756993 3.2440316 -523.77764 0 1068900 -523.77764 -523.77764 0.0032204157 1.2781178 -0.74868907 -0.51976746 -523.77764 0 1069000 -523.77764 -523.77764 -0.21305517 -0.25627616 -1.6364791 1.2535897 -523.77764 0 1069100 -523.77764 -523.77764 0.042822052 0.026632253 0.055919737 0.045914167 -523.77764 0 1069200 -523.77764 -523.77764 0.00011943845 9.264126e-06 0.00010978392 0.00023926729 -523.77764 0 1069210 -523.77764 -523.77764 2.9062409e-05 2.0537006e-05 0.00017232329 -0.00010567306 -523.77764 0 Loop time of 0.519636 on 1 procs for 587 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.774987519 -523.777636556 -523.777636556 Force two-norm initial, final = 0.628925 1.7851e-07 Force max component initial, final = 0.553617 1.37309e-07 Final line search alpha, max atom move = 1 1.37309e-07 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43561 | 0.43561 | 0.43561 | 0.0 | 83.83 Neigh | 0.029886 | 0.029886 | 0.029886 | 0.0 | 5.75 Comm | 0.01472 | 0.01472 | 0.01472 | 0.0 | 2.83 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 0.08 Other | | 0.0389 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1069210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069210 -523.73281 -523.73281 294.73709 273.06346 62.744075 548.40374 -523.73281 0 1069300 -523.73445 -523.73445 3.4511992 -30.056674 -19.419486 59.829758 -523.73445 0 1069400 -523.73446 -523.73446 -0.11748163 -0.026613538 -0.19614438 -0.12968696 -523.73446 0 1069443 -523.73446 -523.73446 -0.022738395 0.052033992 -0.070440143 -0.049809032 -523.73446 0 Loop time of 0.216861 on 1 procs for 233 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 = -523.732814151 -523.734461443 -523.734461443 Force two-norm initial, final = 0.513747 0.000107057 Force max component initial, final = 0.436968 5.61481e-05 Final line search alpha, max atom move = 1 5.61481e-05 Iterations, force evaluations = 233 466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17278 | 0.17278 | 0.17278 | 0.0 | 79.67 Neigh | 0.021754 | 0.021754 | 0.021754 | 0.0 | 10.03 Comm | 0.0065925 | 0.0065925 | 0.0065925 | 0.0 | 3.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.01 Modify | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.09 Other | | 0.01551 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1069443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069443 -523.70983 -523.70983 114.50797 7.5328433 23.683684 312.30737 -523.70983 0 1069500 -523.71032 -523.71032 -11.240304 -11.858045 -5.9904031 -15.872463 -523.71032 0 1069600 -523.71034 -523.71034 0.60443541 4.3332316 -3.3224283 0.80250298 -523.71034 0 1069700 -523.71034 -523.71034 0.063254684 -0.0080432507 0.058669094 0.13913821 -523.71034 0 1069800 -523.71034 -523.71034 2.2059129e-05 -0.0017169764 0.001744171 3.8982829e-05 -523.71034 0 1069900 -523.71034 -523.71034 9.2745265e-08 3.0358455e-07 3.5537691e-07 -3.8072567e-07 -523.71034 0 1069929 -523.71034 -523.71034 -3.821672e-07 -5.2696763e-07 -1.0121755e-07 -5.1831644e-07 -523.71034 0 Loop time of 0.424328 on 1 procs for 486 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.709833318 -523.710341603 -523.710341603 Force two-norm initial, final = 0.261591 6.04698e-10 Force max component initial, final = 0.248938 4.20125e-10 Final line search alpha, max atom move = 1 4.20125e-10 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36127 | 0.36127 | 0.36127 | 0.0 | 85.14 Neigh | 0.018642 | 0.018642 | 0.018642 | 0.0 | 4.39 Comm | 0.01177 | 0.01177 | 0.01177 | 0.0 | 2.77 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00037146 | 0.00037146 | 0.00037146 | 0.0 | 0.09 Other | | 0.03221 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1069929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069929 -523.70259 -523.70259 51.730677 7.0972463 -9.6945119 157.7893 -523.70259 0 1070000 -523.70269 -523.70269 1.671253 9.4175106 -7.7765776 3.3728261 -523.70269 0 1070100 -523.70269 -523.70269 0.68983459 0.89923216 0.22077651 0.94949511 -523.70269 0 1070200 -523.70269 -523.70269 0.67384736 1.2086828 0.50800796 0.30485134 -523.70269 0 1070300 -523.70269 -523.70269 0.85133794 1.7974369 1.556407 -0.79983009 -523.70269 0 1070400 -523.70269 -523.70269 0.017399557 0.042197033 0.035128565 -0.025126927 -523.70269 0 1070500 -523.70269 -523.70269 -0.001382909 -0.00032826387 -0.0023115423 -0.0015089209 -523.70269 0 1070537 -523.70269 -523.70269 -9.8618458e-05 -6.5525555e-05 -7.8421329e-05 -0.00015190849 -523.70269 0 Loop time of 0.510412 on 1 procs for 608 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.702593592 -523.702689022 -523.702689022 Force two-norm initial, final = 0.129045 1.86629e-07 Force max component initial, final = 0.125797 1.21107e-07 Final line search alpha, max atom move = 1 1.21107e-07 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44438 | 0.44438 | 0.44438 | 0.0 | 87.06 Neigh | 0.011564 | 0.011564 | 0.011564 | 0.0 | 2.27 Comm | 0.013838 | 0.013838 | 0.013838 | 0.0 | 2.71 Output | 7.844e-05 | 7.844e-05 | 7.844e-05 | 0.0 | 0.02 Modify | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.09 Other | | 0.04008 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1070537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070537 -523.71161 -523.71161 8.7938365 61.327122 -39.85968 4.9140682 -523.71161 0 1070600 -523.71162 -523.71162 -0.6931759 -2.3066404 -0.072378559 0.2994913 -523.71162 0 1070700 -523.71162 -523.71162 -0.061597112 -0.10474708 0.044434634 -0.12447889 -523.71162 0 1070800 -523.71162 -523.71162 0.0074685888 0.037421717 0.014128822 -0.029144772 -523.71162 0 1070899 -523.71162 -523.71162 2.6569843e-05 -0.0069269316 0.0055453122 0.0014613289 -523.71162 0 Loop time of 0.298083 on 1 procs for 362 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 = -523.711607428 -523.711624212 -523.711624212 Force two-norm initial, final = 0.0621334 7.26982e-06 Force max component initial, final = 0.0488971 5.52275e-06 Final line search alpha, max atom move = 1 5.52275e-06 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26465 | 0.26465 | 0.26465 | 0.0 | 88.78 Neigh | 0.001524 | 0.001524 | 0.001524 | 0.0 | 0.51 Comm | 0.0078337 | 0.0078337 | 0.0078337 | 0.0 | 2.63 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.01 Modify | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.09 Other | | 0.02377 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1070899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070899 -523.73646 -523.73646 -80.676744 44.345182 -87.375184 -199.00023 -523.73646 0 1070900 -523.73646 -523.73646 57.197425 91.299748 47.579195 32.713333 -523.73646 0 1071000 -523.73682 -523.73682 -1.7048321 -2.8782671 0.045577663 -2.2818068 -523.73682 0 1071100 -523.73683 -523.73683 -0.19467512 0.22047102 0.034567283 -0.83906367 -523.73683 0 1071200 -523.73683 -523.73683 -0.11992196 0.020467593 -0.25836893 -0.12186455 -523.73683 0 1071300 -523.73683 -523.73683 -0.070936596 -0.070883082 -0.071304188 -0.070622518 -523.73683 0 1071400 -523.73683 -523.73683 -0.00037692005 -0.00039150524 -0.00040711391 -0.00033214099 -523.73683 0 1071479 -523.73683 -523.73683 1.780888e-06 1.5057435e-06 -1.8943216e-06 5.731242e-06 -523.73683 0 Loop time of 0.498863 on 1 procs for 580 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.736457118 -523.736825985 -523.736825985 Force two-norm initial, final = 0.191536 2.02402e-08 Force max component initial, final = 0.158664 4.5695e-09 Final line search alpha, max atom move = 1 4.5695e-09 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42508 | 0.42508 | 0.42508 | 0.0 | 85.21 Neigh | 0.020834 | 0.020834 | 0.020834 | 0.0 | 4.18 Comm | 0.013937 | 0.013937 | 0.013937 | 0.0 | 2.79 Output | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.01 Modify | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.08 Other | | 0.03853 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1071479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071479 -523.77952 -523.77952 -290.05684 -227.5672 -135.54083 -507.06248 -523.77952 0 1071500 -523.78088 -523.78088 37.21819 101.20544 -58.789927 69.239052 -523.78088 0 1071600 -523.78118 -523.78118 -8.8308418 -47.466937 -7.6556564 28.630068 -523.78118 0 1071700 -523.7812 -523.7812 -1.6441961 -0.037021697 -1.8703811 -3.0251856 -523.7812 0 1071800 -523.7812 -523.7812 -1.2121626 -2.2428529 -1.6394566 0.24582156 -523.7812 0 1071900 -523.7812 -523.7812 0.025146593 0.13608211 0.025376085 -0.086018416 -523.7812 0 1072000 -523.7812 -523.7812 5.185705e-05 6.6213337e-05 0.00011934016 -2.998235e-05 -523.7812 0 1072100 -523.7812 -523.7812 2.9779771e-06 3.5432679e-06 2.412149e-05 -1.8730826e-05 -523.7812 0 1072200 -523.7812 -523.7812 -6.6215095e-08 -5.8630354e-09 -1.3056919e-07 -6.2213065e-08 -523.7812 0 1072233 -523.7812 -523.7812 2.4599287e-09 -7.862521e-09 2.8440755e-09 1.2398232e-08 -523.7812 0 Loop time of 0.682212 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 = -523.77952298 -523.781204384 -523.781204384 Force two-norm initial, final = 0.479351 1.27385e-11 Force max component initial, final = 0.404221 9.88286e-12 Final line search alpha, max atom move = 1 9.88286e-12 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55539 | 0.55539 | 0.55539 | 0.0 | 81.41 Neigh | 0.054467 | 0.054467 | 0.054467 | 0.0 | 7.98 Comm | 0.02043 | 0.02043 | 0.02043 | 0.0 | 2.99 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.08 Other | | 0.05128 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 140 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 : 1072233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072233 -523.84555 -523.84555 -365.70316 -240.9963 -137.18452 -718.92867 -523.84555 0 1072300 -523.84839 -523.84839 -6.2182112 -9.0624978 -3.6349978 -5.957138 -523.84839 0 1072400 -523.84847 -523.84847 4.6787379 5.5683716 13.051339 -4.5834964 -523.84847 0 1072500 -523.84848 -523.84848 1.5198655 2.9790511 1.6105497 -0.030004357 -523.84848 0 1072600 -523.84848 -523.84848 0.92410305 0.88859107 -0.032380885 1.916099 -523.84848 0 1072700 -523.84848 -523.84848 -0.037449933 -0.023271902 -0.090485281 0.0014073834 -523.84848 0 1072704 -523.84848 -523.84848 -0.009658329 -0.0026477848 0.021482419 -0.047809621 -523.84848 0 Loop time of 0.412386 on 1 procs for 471 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.845547232 -523.848475829 -523.848475829 Force two-norm initial, final = 0.645977 4.20596e-05 Force max component initial, final = 0.572895 3.80955e-05 Final line search alpha, max atom move = 1 3.80955e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34508 | 0.34508 | 0.34508 | 0.0 | 83.68 Neigh | 0.023249 | 0.023249 | 0.023249 | 0.0 | 5.64 Comm | 0.011871 | 0.011871 | 0.011871 | 0.0 | 2.88 Output | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.01 Modify | 0.00036955 | 0.00036955 | 0.00036955 | 0.0 | 0.09 Other | | 0.03176 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 59 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 : 1072704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072704 -523.93269 -523.93269 -335.62988 -52.048923 -109.81531 -845.02541 -523.93269 0 1072800 -523.9363 -523.9363 40.801099 -22.53584 50.890285 94.048853 -523.9363 0 1072900 -523.93633 -523.93633 2.0343971 0.53126453 5.4659033 0.10602363 -523.93633 0 1073000 -523.93633 -523.93633 -0.14886334 -0.25890293 -0.4572739 0.26958681 -523.93633 0 1073049 -523.93633 -523.93633 0.00052634617 -0.00029086175 0.0017790542 9.0846064e-05 -523.93633 0 Loop time of 0.321861 on 1 procs for 345 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 = -523.932692019 -523.936333043 -523.936333043 Force two-norm initial, final = 0.719033 8.40483e-06 Force max component initial, final = 0.673068 2.03513e-06 Final line search alpha, max atom move = 1 2.03513e-06 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25283 | 0.25283 | 0.25283 | 0.0 | 78.55 Neigh | 0.035704 | 0.035704 | 0.035704 | 0.0 | 11.09 Comm | 0.0099957 | 0.0099957 | 0.0099957 | 0.0 | 3.11 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.01 Modify | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.08 Other | | 0.02302 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 1073049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073049 -524.0357 -524.0357 -313.04623 108.93613 -80.566864 -967.50795 -524.0357 0 1073100 -524.03976 -524.03976 -36.156574 40.892637 -51.451415 -97.910946 -524.03976 0 1073200 -524.04003 -524.04003 3.4110233 15.540712 6.2028323 -11.510475 -524.04003 0 1073300 -524.04004 -524.04004 -0.90205846 -2.2546653 -0.17931756 -0.27219248 -524.04004 0 1073400 -524.04004 -524.04004 -0.22747969 -0.1724595 -0.16281857 -0.34716102 -524.04004 0 1073500 -524.04004 -524.04004 -0.012844531 -0.091054613 0.0094972171 0.043023803 -524.04004 0 1073561 -524.04004 -524.04004 0.010800461 -0.020186764 0.042483974 0.010104174 -524.04004 0 Loop time of 0.465019 on 1 procs for 512 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.035700697 -524.040037259 -524.040037259 Force two-norm initial, final = 0.821206 4.50561e-05 Force max component initial, final = 0.770298 3.38125e-05 Final line search alpha, max atom move = 1 3.38125e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3769 | 0.3769 | 0.3769 | 0.0 | 81.05 Neigh | 0.039367 | 0.039367 | 0.039367 | 0.0 | 8.47 Comm | 0.013947 | 0.013947 | 0.013947 | 0.0 | 3.00 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.01 Modify | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.09 Other | | 0.03433 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 102 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 : 1073561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073561 -524.14944 -524.14944 -313.33545 200.97945 -51.11861 -1089.8672 -524.14944 0 1073600 -524.15405 -524.15405 45.360096 174.40521 -165.0109 126.68597 -524.15405 0 1073700 -524.15448 -524.15448 4.6965446 10.544924 3.5150377 0.029672586 -524.15448 0 1073800 -524.15449 -524.15449 0.62562993 -0.9786331 2.5444124 0.31111046 -524.15449 0 1073900 -524.15449 -524.15449 0.52477668 0.41954657 1.8200535 -0.66527002 -524.15449 0 1074000 -524.15449 -524.15449 0.098298515 0.026015266 -0.13784788 0.40672816 -524.15449 0 1074100 -524.15449 -524.15449 -0.048371322 -0.39013675 -0.19508327 0.44010605 -524.15449 0 1074200 -524.15449 -524.15449 -0.054197193 -0.058585828 -0.0024933679 -0.10151238 -524.15449 0 1074218 -524.15449 -524.15449 -0.058992367 -0.072327958 -0.054157811 -0.050491333 -524.15449 0 Loop time of 0.572735 on 1 procs for 657 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.149444265 -524.154486597 -524.154486597 Force two-norm initial, final = 0.929471 9.15324e-05 Force max component initial, final = 0.867379 5.75336e-05 Final line search alpha, max atom move = 1 5.75336e-05 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48128 | 0.48128 | 0.48128 | 0.0 | 84.03 Neigh | 0.030919 | 0.030919 | 0.030919 | 0.0 | 5.40 Comm | 0.016409 | 0.016409 | 0.016409 | 0.0 | 2.87 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.09 Other | | 0.04355 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1074218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074218 -524.26871 -524.26871 -343.95806 202.48915 -30.543514 -1203.8198 -524.26871 0 1074300 -524.27442 -524.27442 -3.7447355 -6.4481815 -33.57266 28.786635 -524.27442 0 1074400 -524.27449 -524.27449 -2.1040224 -3.4880859 -1.3062093 -1.5177722 -524.27449 0 1074500 -524.27449 -524.27449 0.30505971 0.23313247 0.57788386 0.10416282 -524.27449 0 1074600 -524.27449 -524.27449 0.0052341456 0.010138984 -0.0025520205 0.0081154736 -524.27449 0 1074674 -524.27449 -524.27449 -0.00073067568 -0.00074856827 -0.0010198607 -0.00042359813 -524.27449 0 Loop time of 0.403851 on 1 procs for 456 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.268706471 -524.274491092 -524.274491092 Force two-norm initial, final = 1.02089 1.67945e-06 Force max component initial, final = 0.957719 8.11096e-07 Final line search alpha, max atom move = 1 8.11096e-07 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33089 | 0.33089 | 0.33089 | 0.0 | 81.93 Neigh | 0.029989 | 0.029989 | 0.029989 | 0.0 | 7.43 Comm | 0.012024 | 0.012024 | 0.012024 | 0.0 | 2.98 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.01 Modify | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.08 Other | | 0.03056 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 1074674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074674 -524.39141 -524.39141 -543.06776 -44.36839 -77.260749 -1507.5741 -524.39141 0 1074700 -524.39874 -524.39874 32.652848 37.860238 31.168658 28.929649 -524.39874 0 1074800 -524.39985 -524.39985 -6.208732 -8.3670845 -14.843969 4.5848573 -524.39985 0 1074900 -524.39987 -524.39987 1.8309446 1.8321397 2.1486847 1.5120093 -524.39987 0 1075000 -524.39987 -524.39987 0.66012743 0.57919983 1.2756797 0.12550277 -524.39987 0 1075100 -524.39987 -524.39987 0.405363 0.45332018 0.47506026 0.28770855 -524.39987 0 1075200 -524.39987 -524.39987 0.00072332902 0.0012534313 0.0086175926 -0.0077010368 -524.39987 0 1075300 -524.39987 -524.39987 8.6310249e-05 -0.00013902696 -3.4193445e-05 0.00043215115 -524.39987 0 1075309 -524.39987 -524.39987 -0.001385664 -0.0021600909 -0.0013659366 -0.00063096452 -524.39987 0 Loop time of 0.5535 on 1 procs for 635 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.391408365 -524.399869701 -524.399869701 Force two-norm initial, final = 1.25227 2.1717e-06 Force max component initial, final = 1.19893 1.71672e-06 Final line search alpha, max atom move = 1 1.71672e-06 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45851 | 0.45851 | 0.45851 | 0.0 | 82.84 Neigh | 0.036015 | 0.036015 | 0.036015 | 0.0 | 6.51 Comm | 0.016246 | 0.016246 | 0.016246 | 0.0 | 2.94 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.01 Modify | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.08 Other | | 0.04218 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 96 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1075309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075309 -524.52334 -524.52334 -692.65247 -171.9496 -98.426908 -1807.5809 -524.52334 0 1075400 -524.53363 -524.53363 -1.4138284 119.52193 -111.68276 -12.080654 -524.53363 0 1075500 -524.53372 -524.53372 -15.951164 -19.385053 -10.260471 -18.207968 -524.53372 0 1075600 -524.53373 -524.53373 -0.66958102 -1.4340302 1.1263788 -1.7010917 -524.53373 0 1075700 -524.53373 -524.53373 2.0961003 2.298175 1.9002526 2.0898731 -524.53373 0 1075800 -524.53373 -524.53373 0.18125664 0.19096505 0.23682599 0.11597887 -524.53373 0 1075900 -524.53373 -524.53373 0.028215028 0.0070261003 0.028945678 0.048673306 -524.53373 0 1076000 -524.53373 -524.53373 0.022302855 0.010261341 0.019009907 0.037637317 -524.53373 0 1076088 -524.53373 -524.53373 7.9550355e-05 0.00013802847 2.6159811e-05 7.4462786e-05 -524.53373 0 Loop time of 0.673741 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 = -524.523339874 -524.533727351 -524.533727351 Force two-norm initial, final = 1.49482 1.4279e-07 Force max component initial, final = 1.43669 1.09626e-07 Final line search alpha, max atom move = 1 1.09626e-07 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5628 | 0.5628 | 0.5628 | 0.0 | 83.53 Neigh | 0.039062 | 0.039062 | 0.039062 | 0.0 | 5.80 Comm | 0.019539 | 0.019539 | 0.019539 | 0.0 | 2.90 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.01 Modify | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 0.09 Other | | 0.05168 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 104 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 : 1076088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076088 -524.65894 -524.65894 -617.8945 -114.85164 -51.91566 -1686.9162 -524.65894 0 1076100 -524.66503 -524.66503 -99.713172 -112.96359 -196.87842 10.702494 -524.66503 0 1076200 -524.66747 -524.66747 -9.9219169 -19.401604 25.154048 -35.518195 -524.66747 0 1076300 -524.6675 -524.6675 0.81151734 6.2896652 -0.19953691 -3.6555762 -524.6675 0 1076400 -524.6675 -524.6675 -3.1287004 -5.7516713 -0.92959344 -2.7048366 -524.6675 0 1076500 -524.6675 -524.6675 -0.045427458 -0.16931354 0.12907676 -0.096045596 -524.6675 0 1076559 -524.6675 -524.6675 0.0044586282 0.0097116361 0.011420901 -0.0077566527 -524.6675 0 Loop time of 0.415582 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 = -524.65893783 -524.667500253 -524.667500253 Force two-norm initial, final = 1.39092 1.34393e-05 Force max component initial, final = 1.33994 9.067e-06 Final line search alpha, max atom move = 1 9.067e-06 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34048 | 0.34048 | 0.34048 | 0.0 | 81.93 Neigh | 0.030411 | 0.030411 | 0.030411 | 0.0 | 7.32 Comm | 0.012558 | 0.012558 | 0.012558 | 0.0 | 3.02 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00034642 | 0.00034642 | 0.00034642 | 0.0 | 0.08 Other | | 0.03172 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1076559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076559 -524.78042 -524.78042 -490.53347 -109.01888 17.430705 -1380.0122 -524.78042 0 1076600 -524.78568 -524.78568 -80.276089 -127.96007 -49.263252 -63.604946 -524.78568 0 1076700 -524.786 -524.786 -2.2461607 -5.2884814 -0.90307016 -0.54693051 -524.786 0 1076800 -524.786 -524.786 -0.019852927 0.017429512 0.1011055 -0.1780938 -524.786 0 1076900 -524.786 -524.786 0.039432143 0.050717895 0.0025418136 0.06503672 -524.786 0 1076982 -524.786 -524.786 -2.0230365e-05 -0.00052197873 -2.7529015e-05 0.00048881665 -524.786 0 Loop time of 0.37747 on 1 procs for 423 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 = -524.780419549 -524.785999536 -524.785999536 Force two-norm initial, final = 1.14091 1.19987e-06 Force max component initial, final = 1.09558 4.142e-07 Final line search alpha, max atom move = 1 4.142e-07 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30677 | 0.30677 | 0.30677 | 0.0 | 81.27 Neigh | 0.030212 | 0.030212 | 0.030212 | 0.0 | 8.00 Comm | 0.011407 | 0.011407 | 0.011407 | 0.0 | 3.02 Output | 5.1498e-05 | 5.1498e-05 | 5.1498e-05 | 0.0 | 0.01 Modify | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.09 Other | | 0.02869 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 79 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1076982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076982 -524.87462 -524.87462 -444.93491 -285.65508 14.559018 -1063.7087 -524.87462 0 1077000 -524.87734 -524.87734 -61.907374 -8.9247286 -107.92611 -68.871285 -524.87734 0 1077100 -524.87792 -524.87792 -14.701666 2.5395833 -38.358872 -8.2857089 -524.87792 0 1077200 -524.87793 -524.87793 0.66883077 0.50008451 0.82852737 0.67788044 -524.87793 0 1077300 -524.87793 -524.87793 -0.0095396361 -0.0086629014 -0.001335216 -0.018620791 -524.87793 0 1077375 -524.87793 -524.87793 -0.0026608102 -0.0030459828 -0.0021160851 -0.0028203629 -524.87793 0 Loop time of 0.349298 on 1 procs for 393 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 = -524.874617699 -524.87792649 -524.87792649 Force two-norm initial, final = 0.908 3.72022e-06 Force max component initial, final = 0.844155 2.41654e-06 Final line search alpha, max atom move = 1 2.41654e-06 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28409 | 0.28409 | 0.28409 | 0.0 | 81.33 Neigh | 0.028198 | 0.028198 | 0.028198 | 0.0 | 8.07 Comm | 0.010524 | 0.010524 | 0.010524 | 0.0 | 3.01 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.01 Modify | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.08 Other | | 0.02615 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1077375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077375 -524.93567 -524.93567 -362.97576 -435.6133 53.714079 -707.02806 -524.93567 0 1077400 -524.93696 -524.93696 -25.292559 17.503256 -41.681129 -51.699805 -524.93696 0 1077500 -524.93713 -524.93713 4.9976291 10.9961 4.9495885 -0.95280076 -524.93713 0 1077600 -524.93714 -524.93714 -0.028103092 -3.3119378 2.4391226 0.78850589 -524.93714 0 1077700 -524.93714 -524.93714 0.017452132 0.0077383714 0.038134371 0.0064836529 -524.93714 0 1077755 -524.93714 -524.93714 -4.9658345e-05 -0.00095150433 -0.00097942555 0.0017819548 -524.93714 0 Loop time of 0.337604 on 1 procs for 380 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 = -524.935674504 -524.937135537 -524.937135537 Force two-norm initial, final = 0.681083 5.12748e-06 Force max component initial, final = 0.560922 1.41369e-06 Final line search alpha, max atom move = 1 1.41369e-06 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27452 | 0.27452 | 0.27452 | 0.0 | 81.31 Neigh | 0.027117 | 0.027117 | 0.027117 | 0.0 | 8.03 Comm | 0.010242 | 0.010242 | 0.010242 | 0.0 | 3.03 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.01 Modify | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.08 Other | | 0.02539 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19559 ave 19559 max 19559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19559 Ave neighs/atom = 168.612 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 : 1077755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077755 -524.95966 -524.95966 -223.35419 -502.51524 152.24581 -319.79314 -524.95966 0 1077800 -524.95998 -524.95998 -1.9818617 -3.8611895 -1.965036 -0.11935958 -524.95998 0 1077900 -524.95999 -524.95999 0.3382998 3.3296066 -0.84091606 -1.4737911 -524.95999 0 1078000 -524.95999 -524.95999 0.31311023 0.16879242 0.51347717 0.25706111 -524.95999 0 1078027 -524.95999 -524.95999 -0.002374162 0.00013930154 -0.01232528 0.0050634926 -524.95999 0 Loop time of 0.237789 on 1 procs for 272 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 = -524.95966453 -524.959985786 -524.959985786 Force two-norm initial, final = 0.493315 1.63201e-05 Force max component initial, final = 0.39858 9.77356e-06 Final line search alpha, max atom move = 1 9.77356e-06 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19751 | 0.19751 | 0.19751 | 0.0 | 83.06 Neigh | 0.014919 | 0.014919 | 0.014919 | 0.0 | 6.27 Comm | 0.0069799 | 0.0069799 | 0.0069799 | 0.0 | 2.94 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.02 Modify | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.09 Other | | 0.01812 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19559 ave 19559 max 19559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19559 Ave neighs/atom = 168.612 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1078027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078027 -524.94701 -524.94701 -77.92039 -527.4254 247.70894 45.955296 -524.94701 0 1078100 -524.94708 -524.94708 -0.3321301 -0.55490956 -0.53051844 0.089037711 -524.94708 0 1078200 -524.94708 -524.94708 -0.10515713 -0.04058526 -0.09685406 -0.17803206 -524.94708 0 1078287 -524.94708 -524.94708 0.048245008 0.087858995 -0.007711311 0.064587339 -524.94708 0 Loop time of 0.210288 on 1 procs for 260 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 = -524.947011568 -524.947083407 -524.947083407 Force two-norm initial, final = 0.463825 9.22927e-05 Force max component initial, final = 0.418283 6.96908e-05 Final line search alpha, max atom move = 1 6.96908e-05 Iterations, force evaluations = 260 520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18735 | 0.18735 | 0.18735 | 0.0 | 89.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0055454 | 0.0055454 | 0.0055454 | 0.0 | 2.64 Output | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.01 Modify | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.09 Other | | 0.01718 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19567 ave 19567 max 19567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19567 Ave neighs/atom = 168.681 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1078287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078287 -524.90331 -524.90331 58.397663 -501.58338 316.14825 360.62812 -524.90331 0 1078300 -524.90372 -524.90372 4.0144963 -33.480009 -104.37117 149.89467 -524.90372 0 1078400 -524.90378 -524.90378 -3.1562027 -5.2609697 -7.7025114 3.4948729 -524.90378 0 1078500 -524.90378 -524.90378 1.3927402 0.83157234 2.4249116 0.92173666 -524.90378 0 1078600 -524.90378 -524.90378 0.58070508 -0.46029568 0.51368411 1.6887268 -524.90378 0 1078700 -524.90378 -524.90378 -0.10890561 -0.14405344 -0.089698283 -0.092965111 -524.90378 0 1078743 -524.90378 -524.90378 0.005322594 0.00020080089 0.021042761 -0.0052757804 -524.90378 0 Loop time of 0.389481 on 1 procs for 456 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 = -524.903313929 -524.903783876 -524.903783876 Force two-norm initial, final = 0.558241 1.76429e-05 Force max component initial, final = 0.397773 1.66858e-05 Final line search alpha, max atom move = 1 1.66858e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33176 | 0.33176 | 0.33176 | 0.0 | 85.18 Neigh | 0.016089 | 0.016089 | 0.016089 | 0.0 | 4.13 Comm | 0.010967 | 0.010967 | 0.010967 | 0.0 | 2.82 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00034666 | 0.00034666 | 0.00034666 | 0.0 | 0.09 Other | | 0.03024 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1078743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078743 -524.96481 -524.96481 -250.36536 -69.524575 -69.939429 -611.63207 -524.96481 0 1078800 -524.96586 -524.96586 26.331617 80.729017 -42.282155 40.547988 -524.96586 0 1078900 -524.96591 -524.96591 0.32412977 -0.25695742 0.95454336 0.27480335 -524.96591 0 1079000 -524.96591 -524.96591 -0.34778773 -0.3766657 0.030561755 -0.69725923 -524.96591 0 1079100 -524.96591 -524.96591 -0.099414772 -0.086458227 -0.11032546 -0.10146063 -524.96591 0 1079200 -524.96591 -524.96591 -0.0004385565 -0.00050648835 -0.00036784565 -0.00044133548 -524.96591 0 1079230 -524.96591 -524.96591 -3.1248478e-06 3.775054e-05 7.3265575e-05 -0.00012039066 -524.96591 0 Loop time of 0.426035 on 1 procs for 487 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 = -524.964808605 -524.965908297 -524.965908297 Force two-norm initial, final = 0.514024 1.17644e-07 Force max component initial, final = 0.485067 9.54815e-08 Final line search alpha, max atom move = 1 9.54815e-08 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35393 | 0.35393 | 0.35393 | 0.0 | 83.08 Neigh | 0.026869 | 0.026869 | 0.026869 | 0.0 | 6.31 Comm | 0.012403 | 0.012403 | 0.012403 | 0.0 | 2.91 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.01 Modify | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.08 Other | | 0.03243 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19566 ave 19566 max 19566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19566 Ave neighs/atom = 168.672 Neighbor list builds = 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 : 1079230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079230 -524.9076 -524.9076 175.0174 -427.52646 417.3248 535.25386 -524.9076 0 1079300 -524.9085 -524.9085 27.179021 49.850823 44.604179 -12.917938 -524.9085 0 1079400 -524.9085 -524.9085 -2.1159971 -1.8851949 -2.1713587 -2.2914376 -524.9085 0 1079500 -524.9085 -524.9085 0.032085602 -0.34346389 0.95075643 -0.51103573 -524.9085 0 1079570 -524.9085 -524.9085 -0.074879358 -0.12090891 -0.051227258 -0.05250191 -524.9085 0 Loop time of 0.295344 on 1 procs for 340 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.907595809 -524.908504008 -524.908504008 Force two-norm initial, final = 0.650305 0.000146143 Force max component initial, final = 0.424428 9.59063e-05 Final line search alpha, max atom move = 1 9.59063e-05 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24699 | 0.24699 | 0.24699 | 0.0 | 83.63 Neigh | 0.016956 | 0.016956 | 0.016956 | 0.0 | 5.74 Comm | 0.0085795 | 0.0085795 | 0.0085795 | 0.0 | 2.90 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.01 Modify | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.09 Other | | 0.02252 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1079570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079570 -524.83668 -524.83668 305.64679 -237.53204 423.76737 730.70505 -524.83668 0 1079600 -524.83816 -524.83816 3.7293966 28.932898 3.6247802 -21.369489 -524.83816 0 1079700 -524.83826 -524.83826 -3.7782967 -7.1179422 2.5881389 -6.8050869 -524.83826 0 1079800 -524.83826 -524.83826 3.1996027 1.882137 2.9751017 4.7415694 -524.83826 0 1079900 -524.83826 -524.83826 -0.68648624 0.43603331 -1.5693418 -0.92615022 -524.83826 0 1079999 -524.83826 -524.83826 -0.00043237313 0.0013100175 0.0021799055 -0.0047870424 -524.83826 0 Loop time of 0.362425 on 1 procs for 429 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 = -524.836684696 -524.838262106 -524.838262106 Force two-norm initial, final = 0.718816 8.1482e-06 Force max component initial, final = 0.579475 3.79619e-06 Final line search alpha, max atom move = 1 3.79619e-06 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31145 | 0.31145 | 0.31145 | 0.0 | 85.93 Neigh | 0.011678 | 0.011678 | 0.011678 | 0.0 | 3.22 Comm | 0.010115 | 0.010115 | 0.010115 | 0.0 | 2.79 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.00030446 | 0.00030446 | 0.00030446 | 0.0 | 0.08 Other | | 0.02883 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1079999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079999 -524.76544 -524.76544 435.47477 37.089874 407.791 861.54344 -524.76544 0 1080000 -524.76554 -524.76554 -173.83305 -329.44097 -162.33495 -29.723253 -524.76554 0 1080100 -524.76756 -524.76756 -0.68537729 8.4706393 -5.2827214 -5.2440498 -524.76756 0 1080200 -524.76757 -524.76757 1.1361028 1.2393555 6.4729477 -4.3039948 -524.76757 0 1080300 -524.76757 -524.76757 -0.021451678 -0.031924199 -0.015047988 -0.017382846 -524.76757 0 1080305 -524.76757 -524.76757 0.000588579 0.0219784 -0.0072543377 -0.012958325 -524.76757 0 Loop time of 0.282133 on 1 procs for 306 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 = -524.765441811 -524.767572822 -524.767572822 Force two-norm initial, final = 0.784067 2.42308e-05 Force max component initial, final = 0.683369 1.74385e-05 Final line search alpha, max atom move = 1 1.74385e-05 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22428 | 0.22428 | 0.22428 | 0.0 | 79.49 Neigh | 0.028014 | 0.028014 | 0.028014 | 0.0 | 9.93 Comm | 0.0088086 | 0.0088086 | 0.0088086 | 0.0 | 3.12 Output | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.02 Modify | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.07 Other | | 0.02078 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1080305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080305 -524.70477 -524.70477 491.18896 223.478 353.58208 896.5068 -524.70477 0 1080400 -524.707 -524.707 -3.1090685 -2.8276066 -3.478203 -3.0213959 -524.707 0 1080500 -524.70701 -524.70701 -0.65108248 -1.2295042 1.0801226 -1.8038659 -524.70701 0 1080600 -524.70701 -524.70701 -2.0754099 -1.191451 -1.5131484 -3.5216302 -524.70701 0 1080700 -524.70701 -524.70701 -0.45174861 -0.35257208 0.14934051 -1.1520143 -524.70701 0 1080800 -524.70701 -524.70701 -1.1150066 -1.2723429 -0.51364185 -1.5590352 -524.70701 0 1080900 -524.70701 -524.70701 -0.11425933 -0.1455495 0.04488439 -0.24211288 -524.70701 0 1081000 -524.70701 -524.70701 -0.20845977 -0.35190289 -0.19746677 -0.076009648 -524.70701 0 1081100 -524.70701 -524.70701 0.0062094035 0.003948023 0.0070450268 0.0076351609 -524.70701 0 1081137 -524.70701 -524.70701 0.00060678281 0.0026211517 0.0012296503 -0.0020304536 -524.70701 0 Loop time of 0.707932 on 1 procs for 832 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.704770916 -524.707008019 -524.707008019 Force two-norm initial, final = 0.810612 3.77017e-06 Force max component initial, final = 0.711306 2.08025e-06 Final line search alpha, max atom move = 1 2.08025e-06 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60413 | 0.60413 | 0.60413 | 0.0 | 85.34 Neigh | 0.027283 | 0.027283 | 0.027283 | 0.0 | 3.85 Comm | 0.020061 | 0.020061 | 0.020061 | 0.0 | 2.83 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.09 Other | | 0.05576 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1081137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081137 -524.65892 -524.65892 415.85528 166.11699 259.68386 821.76499 -524.65892 0 1081200 -524.66062 -524.66062 -59.372191 -48.652051 -138.08187 8.6173511 -524.66062 0 1081300 -524.66067 -524.66067 1.3509306 1.3275465 4.4914181 -1.7661728 -524.66067 0 1081400 -524.66067 -524.66067 -0.40812018 -0.30347205 0.044469862 -0.96535834 -524.66067 0 1081500 -524.66067 -524.66067 0.4536746 -0.0078094117 -0.35002825 1.7188615 -524.66067 0 1081542 -524.66067 -524.66067 0.019969326 0.035406128 0.024949116 -0.00044726759 -524.66067 0 Loop time of 0.354499 on 1 procs for 405 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 = -524.658917875 -524.660666502 -524.660666502 Force two-norm initial, final = 0.716401 4.87605e-05 Force max component initial, final = 0.652221 2.81084e-05 Final line search alpha, max atom move = 1 2.81084e-05 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29543 | 0.29543 | 0.29543 | 0.0 | 83.34 Neigh | 0.021514 | 0.021514 | 0.021514 | 0.0 | 6.07 Comm | 0.01023 | 0.01023 | 0.01023 | 0.0 | 2.89 Output | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.01 Modify | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.08 Other | | 0.02699 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 1081542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081542 -524.62734 -524.62734 314.65075 51.307463 180.41829 712.2265 -524.62734 0 1081600 -524.62844 -524.62844 -12.928351 -6.2985761 7.7569006 -40.243379 -524.62844 0 1081700 -524.62849 -524.62849 -0.87695958 1.6490605 -3.2430245 -1.0369148 -524.62849 0 1081800 -524.62849 -524.62849 0.0094588259 0.006691738 0.072369645 -0.050684905 -524.62849 0 1081891 -524.62849 -524.62849 -0.00025373104 -0.00012077087 -0.0013660186 0.00072559637 -524.62849 0 Loop time of 0.305187 on 1 procs for 349 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 = -524.627335844 -524.628492875 -524.628492875 Force two-norm initial, final = 0.597233 2.8233e-06 Force max component initial, final = 0.565451 1.08479e-06 Final line search alpha, max atom move = 1 1.08479e-06 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25487 | 0.25487 | 0.25487 | 0.0 | 83.51 Neigh | 0.01766 | 0.01766 | 0.01766 | 0.0 | 5.79 Comm | 0.0088408 | 0.0088408 | 0.0088408 | 0.0 | 2.90 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.01 Modify | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.09 Other | | 0.02351 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1081891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081891 -524.60709 -524.60709 211.30978 -65.909581 106.73617 593.10274 -524.60709 0 1081900 -524.60747 -524.60747 -159.16088 -434.50451 -42.867111 -0.1110081 -524.60747 0 1082000 -524.60776 -524.60776 18.685038 16.784904 12.199075 27.071137 -524.60776 0 1082100 -524.60776 -524.60776 -0.55684961 -0.31338004 -0.83818376 -0.51898505 -524.60776 0 1082200 -524.60776 -524.60776 -0.57092941 -0.92202335 -0.79548082 0.0047159596 -524.60776 0 1082300 -524.60776 -524.60776 -0.14440581 -0.16544601 -0.16411687 -0.10365456 -524.60776 0 1082312 -524.60776 -524.60776 -0.011061192 -0.030613814 -0.0021040193 -0.00046574429 -524.60776 0 Loop time of 0.362938 on 1 procs for 421 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 = -524.607092959 -524.607764631 -524.607764631 Force two-norm initial, final = 0.487269 2.79696e-05 Force max component initial, final = 0.470988 2.4316e-05 Final line search alpha, max atom move = 1 2.4316e-05 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30582 | 0.30582 | 0.30582 | 0.0 | 84.26 Neigh | 0.018428 | 0.018428 | 0.018428 | 0.0 | 5.08 Comm | 0.010481 | 0.010481 | 0.010481 | 0.0 | 2.89 Output | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.02 Modify | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.08 Other | | 0.02786 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1082312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082312 -524.59766 -524.59766 203.39306 44.178263 47.303966 518.69696 -524.59766 0 1082400 -524.59809 -524.59809 14.642077 -1.015856 14.646719 30.295367 -524.59809 0 1082500 -524.5981 -524.5981 -0.648113 -1.8411047 -1.0947782 0.99154383 -524.5981 0 1082600 -524.5981 -524.5981 -0.72852332 -2.1367345 0.046261188 -0.095096668 -524.5981 0 1082700 -524.5981 -524.5981 0.78278525 0.58262851 1.0231166 0.74261068 -524.5981 0 1082772 -524.5981 -524.5981 -0.00038756593 -0.010282428 -0.0016230467 0.010742777 -524.5981 0 Loop time of 0.408909 on 1 procs for 460 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.59766406 -524.598099457 -524.598099457 Force two-norm initial, final = 0.418002 2.00443e-05 Force max component initial, final = 0.411975 8.53208e-06 Final line search alpha, max atom move = 1 8.53208e-06 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33895 | 0.33895 | 0.33895 | 0.0 | 82.89 Neigh | 0.027086 | 0.027086 | 0.027086 | 0.0 | 6.62 Comm | 0.011853 | 0.011853 | 0.011853 | 0.0 | 2.90 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.08 Other | | 0.03062 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 70 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1082772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082772 -524.59921 -524.59921 182.61031 145.99954 -13.174468 415.00585 -524.59921 0 1082800 -524.59941 -524.59941 -3.5202815 -1.8767622 -7.080711 -1.6033713 -524.59941 0 1082900 -524.59946 -524.59946 -0.56535429 -0.30529527 -0.33544337 -1.0553242 -524.59946 0 1083000 -524.59946 -524.59946 0.040046621 0.04574647 0.037373236 0.037020155 -524.59946 0 1083028 -524.59946 -524.59946 0.00028368145 0.0089156582 0.00049189631 -0.0085565101 -524.59946 0 Loop time of 0.225101 on 1 procs for 256 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 = -524.599210584 -524.599457879 -524.599457879 Force two-norm initial, final = 0.351755 1.69344e-05 Force max component initial, final = 0.329673 7.08313e-06 Final line search alpha, max atom move = 1 7.08313e-06 Iterations, force evaluations = 256 512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18825 | 0.18825 | 0.18825 | 0.0 | 83.63 Neigh | 0.013204 | 0.013204 | 0.013204 | 0.0 | 5.87 Comm | 0.0064564 | 0.0064564 | 0.0064564 | 0.0 | 2.87 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.01 Modify | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.08 Other | | 0.01698 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 1083028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083028 -524.61171 -524.61171 51.920907 31.595184 -86.581325 210.74886 -524.61171 0 1083100 -524.61185 -524.61185 -0.24782495 -0.66652336 0.69783433 -0.77478583 -524.61185 0 1083200 -524.61185 -524.61185 0.67918092 0.85999722 0.044232992 1.1333126 -524.61185 0 1083283 -524.61185 -524.61185 -0.056479094 -0.088619729 -0.024614267 -0.056203287 -524.61185 0 Loop time of 0.217169 on 1 procs for 255 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 = -524.611708297 -524.611850721 -524.611850721 Force two-norm initial, final = 0.193978 9.80484e-05 Force max component initial, final = 0.167438 7.04099e-05 Final line search alpha, max atom move = 1 7.04099e-05 Iterations, force evaluations = 255 510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1871 | 0.1871 | 0.1871 | 0.0 | 86.16 Neigh | 0.00703 | 0.00703 | 0.00703 | 0.0 | 3.24 Comm | 0.0060182 | 0.0060182 | 0.0060182 | 0.0 | 2.77 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.01 Modify | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.10 Other | | 0.01678 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1083283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083283 -524.63695 -524.63695 -102.09514 -112.59348 -163.52611 -30.165846 -524.63695 0 1083300 -524.63732 -524.63732 14.718478 13.388225 13.784589 16.982621 -524.63732 0 1083400 -524.63733 -524.63733 0.78705494 -1.3872377 2.751189 0.99721353 -524.63733 0 1083500 -524.63733 -524.63733 0.47176714 0.5448853 -0.45342466 1.3238408 -524.63733 0 1083600 -524.63733 -524.63733 0.24025197 0.43370642 -0.19576667 0.48281615 -524.63733 0 1083700 -524.63733 -524.63733 -0.00050855035 -0.001211001 -0.0027737657 0.0024591156 -524.63733 0 1083800 -524.63733 -524.63733 0.00014439509 9.3706034e-05 0.00022110833 0.00011837092 -524.63733 0 1083849 -524.63733 -524.63733 -2.0655929e-05 -2.4190695e-05 2.5818049e-06 -4.0358898e-05 -524.63733 0 Loop time of 0.483693 on 1 procs for 566 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.636952426 -524.63732938 -524.63732938 Force two-norm initial, final = 0.192662 3.76458e-08 Force max component initial, final = 0.129925 3.20633e-08 Final line search alpha, max atom move = 1 3.20633e-08 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42845 | 0.42845 | 0.42845 | 0.0 | 88.58 Neigh | 0.0039117 | 0.0039117 | 0.0039117 | 0.0 | 0.81 Comm | 0.012536 | 0.012536 | 0.012536 | 0.0 | 2.59 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.09 Other | | 0.03828 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1083849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083849 -524.67527 -524.67527 -226.19194 -205.61369 -250.1973 -222.76482 -524.67527 0 1083900 -524.67607 -524.67607 -11.120873 -33.756834 -26.915165 27.30938 -524.67607 0 1084000 -524.67609 -524.67609 10.594179 7.2048587 8.2998432 16.277836 -524.67609 0 1084100 -524.67609 -524.67609 -0.00088806055 0.50605735 -0.097768318 -0.41095321 -524.67609 0 1084152 -524.67609 -524.67609 -0.0035777805 0.026808004 0.0071870985 -0.044728444 -524.67609 0 Loop time of 0.286219 on 1 procs for 303 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 = -524.675272047 -524.676094436 -524.676094436 Force two-norm initial, final = 0.343667 6.11811e-05 Force max component initial, final = 0.198768 3.55305e-05 Final line search alpha, max atom move = 1 3.55305e-05 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22276 | 0.22276 | 0.22276 | 0.0 | 77.83 Neigh | 0.033617 | 0.033617 | 0.033617 | 0.0 | 11.75 Comm | 0.0090518 | 0.0090518 | 0.0090518 | 0.0 | 3.16 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.01 Modify | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.09 Other | | 0.02051 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1084152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084152 -524.72473 -524.72473 -228.03843 -99.081385 -302.335 -282.6989 -524.72473 0 1084200 -524.72567 -524.72567 -10.494201 -8.6439861 -23.469067 0.63044962 -524.72567 0 1084300 -524.72569 -524.72569 -2.6145653 -0.77379644 -1.6823812 -5.3875183 -524.72569 0 1084400 -524.72569 -524.72569 0.88375727 1.452846 0.15761502 1.0408108 -524.72569 0 1084500 -524.72569 -524.72569 -0.52457914 -1.3369001 -0.68082132 0.44398398 -524.72569 0 1084561 -524.72569 -524.72569 0.076024697 0.10227754 0.13425337 -0.0084568188 -524.72569 0 Loop time of 0.388395 on 1 procs for 409 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.724727758 -524.725689374 -524.725689374 Force two-norm initial, final = 0.370603 0.000153214 Force max component initial, final = 0.240142 0.000106623 Final line search alpha, max atom move = 1 0.000106623 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32968 | 0.32968 | 0.32968 | 0.0 | 84.88 Neigh | 0.020991 | 0.020991 | 0.020991 | 0.0 | 5.40 Comm | 0.010341 | 0.010341 | 0.010341 | 0.0 | 2.66 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.00030661 | 0.00030661 | 0.00030661 | 0.0 | 0.08 Other | | 0.02703 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1084561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084561 -524.7771 -524.7771 -132.04736 153.0118 -309.46582 -239.68805 -524.7771 0 1084600 -524.77779 -524.77779 -26.962297 -35.166075 -25.940294 -19.780524 -524.77779 0 1084700 -524.77781 -524.77781 -2.1079617 -1.9962026 -2.0330404 -2.294642 -524.77781 0 1084800 -524.77781 -524.77781 -0.37072204 -0.46396353 -0.40761005 -0.24059255 -524.77781 0 1084900 -524.77781 -524.77781 -0.010069082 -0.030501778 -0.0020407702 0.0023353007 -524.77781 0 1085000 -524.77781 -524.77781 4.7578997e-06 0.00028733251 -0.00029986297 2.6804164e-05 -524.77781 0 1085100 -524.77781 -524.77781 9.0387225e-09 1.3699742e-07 -4.674335e-08 -6.3137903e-08 -524.77781 0 1085103 -524.77781 -524.77781 -1.7427211e-07 -2.4648438e-07 5.6504883e-07 -8.4138078e-07 -524.77781 0 Loop time of 0.462204 on 1 procs for 542 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 = -524.777098212 -524.77781063 -524.77781063 Force two-norm initial, final = 0.358701 8.31601e-10 Force max component initial, final = 0.245758 6.6816e-10 Final line search alpha, max atom move = 1 6.6816e-10 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39919 | 0.39919 | 0.39919 | 0.0 | 86.37 Neigh | 0.013931 | 0.013931 | 0.013931 | 0.0 | 3.01 Comm | 0.01267 | 0.01267 | 0.01267 | 0.0 | 2.74 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.09 Other | | 0.03593 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1085103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085103 -524.82141 -524.82141 -47.962791 337.76362 -294.96794 -186.68405 -524.82141 0 1085200 -524.82181 -524.82181 1.1207201 1.0371284 7.4933242 -5.1682923 -524.82181 0 1085300 -524.82182 -524.82182 1.4687115 -1.0085213 1.813451 3.6012048 -524.82182 0 1085400 -524.82182 -524.82182 0.5677757 0.68733687 -0.50691623 1.5229065 -524.82182 0 1085500 -524.82182 -524.82182 -0.026418043 -0.03811592 -0.038237477 -0.0029007312 -524.82182 0 1085600 -524.82182 -524.82182 -4.6278997e-05 0.00021969295 -0.00058017845 0.00022164851 -524.82182 0 1085640 -524.82182 -524.82182 -0.00011099234 -0.0001171952 -0.00010776566 -0.00010801615 -524.82182 0 Loop time of 0.45958 on 1 procs for 537 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.821406778 -524.82181729 -524.82181729 Force two-norm initial, final = 0.397537 2.11167e-07 Force max component initial, final = 0.268198 9.30365e-08 Final line search alpha, max atom move = 1 9.30365e-08 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39416 | 0.39416 | 0.39416 | 0.0 | 85.77 Neigh | 0.016285 | 0.016285 | 0.016285 | 0.0 | 3.54 Comm | 0.012663 | 0.012663 | 0.012663 | 0.0 | 2.76 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00040841 | 0.00040841 | 0.00040841 | 0.0 | 0.09 Other | | 0.03599 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1085640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085640 -524.84756 -524.84756 -13.151774 401.28877 -265.81279 -174.9313 -524.84756 0 1085700 -524.84773 -524.84773 -5.5296263 3.8111759 -22.229443 1.8293883 -524.84773 0 1085800 -524.84774 -524.84774 -1.6573985 5.6800267 -4.6943426 -5.9578797 -524.84774 0 1085900 -524.84775 -524.84775 1.1736344 0.13267238 1.6408812 1.7473495 -524.84775 0 1086000 -524.84775 -524.84775 -1.1995227 -0.7340118 -1.1689736 -1.6955827 -524.84775 0 1086100 -524.84775 -524.84775 -0.010794881 0.024068582 -0.031370566 -0.02508266 -524.84775 0 1086131 -524.84775 -524.84775 -0.00033619355 -5.6740001e-05 0.00033651636 -0.001288357 -524.84775 0 Loop time of 0.430262 on 1 procs for 491 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 = -524.847556285 -524.847745421 -524.847745421 Force two-norm initial, final = 0.409948 2.61527e-06 Force max component initial, final = 0.31862 1.023e-06 Final line search alpha, max atom move = 1 1.023e-06 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36358 | 0.36358 | 0.36358 | 0.0 | 84.50 Neigh | 0.021331 | 0.021331 | 0.021331 | 0.0 | 4.96 Comm | 0.012161 | 0.012161 | 0.012161 | 0.0 | 2.83 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00039744 | 0.00039744 | 0.00039744 | 0.0 | 0.09 Other | | 0.03273 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 56 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 : 1086131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086131 -524.84858 -524.84858 -0.38271716 382.25101 -217.74463 -165.65453 -524.84858 0 1086200 -524.84866 -524.84866 -2.8566113 1.9227616 -3.5913773 -6.9012181 -524.84866 0 1086300 -524.84866 -524.84866 -0.72996069 1.1974056 -2.4133737 -0.973914 -524.84866 0 1086400 -524.84866 -524.84866 -0.73956095 -1.9335053 -0.0021631516 -0.28301436 -524.84866 0 1086500 -524.84866 -524.84866 0.015804803 0.0053130768 -0.14017446 0.18227579 -524.84866 0 1086600 -524.84866 -524.84866 0.00075100254 0.0052385854 0.0011299066 -0.0041154844 -524.84866 0 1086700 -524.84866 -524.84866 3.1383996e-05 7.1093349e-05 -2.8043843e-05 5.1102482e-05 -524.84866 0 1086760 -524.84866 -524.84866 1.2195315e-05 1.2769609e-05 1.0653681e-05 1.3162656e-05 -524.84866 0 Loop time of 0.531788 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 = -524.848583433 -524.848660337 -524.848660337 Force two-norm initial, final = 0.373548 1.77247e-08 Force max component initial, final = 0.303495 1.04514e-08 Final line search alpha, max atom move = 1 1.04514e-08 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46317 | 0.46317 | 0.46317 | 0.0 | 87.10 Neigh | 0.01222 | 0.01222 | 0.01222 | 0.0 | 2.30 Comm | 0.014344 | 0.014344 | 0.014344 | 0.0 | 2.70 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.01 Modify | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.09 Other | | 0.04153 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1086760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086760 -524.82107 -524.82107 74.28952 358.74158 -141.64038 5.7673554 -524.82107 0 1086800 -524.82128 -524.82128 0.83610661 -0.77611739 12.70281 -9.4183726 -524.82128 0 1086900 -524.82128 -524.82128 -0.39692975 -1.376962 1.0578277 -0.87165487 -524.82128 0 1087000 -524.82128 -524.82128 -0.24949983 -0.23324396 -0.54782896 0.032573442 -524.82128 0 1087073 -524.82128 -524.82128 0.037462448 0.017320676 -0.010060365 0.10512703 -524.82128 0 Loop time of 0.265082 on 1 procs for 313 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 = -524.821073601 -524.821284259 -524.821284259 Force two-norm initial, final = 0.316145 0.000110857 Force max component initial, final = 0.284825 8.3471e-05 Final line search alpha, max atom move = 1 8.3471e-05 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23094 | 0.23094 | 0.23094 | 0.0 | 87.12 Neigh | 0.0061204 | 0.0061204 | 0.0061204 | 0.0 | 2.31 Comm | 0.0070927 | 0.0070927 | 0.0070927 | 0.0 | 2.68 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.01 Modify | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.08 Other | | 0.02068 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1087073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087073 -524.76458 -524.76458 186.67771 323.7941 -51.811794 288.05084 -524.76458 0 1087100 -524.76555 -524.76555 12.420885 86.85512 -63.278597 13.686131 -524.76555 0 1087200 -524.76562 -524.76562 0.14407038 -0.1787459 1.6027125 -0.99175546 -524.76562 0 1087300 -524.76562 -524.76562 -0.42296333 -0.75904861 -0.7212151 0.21137373 -524.76562 0 1087400 -524.76562 -524.76562 -0.0035740758 -0.00031625422 -0.017914891 0.0075089176 -524.76562 0 1087418 -524.76562 -524.76562 -0.00086652686 -0.011087176 0.0033804411 0.0051071548 -524.76562 0 Loop time of 0.312504 on 1 procs for 345 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.764582647 -524.76561832 -524.76561832 Force two-norm initial, final = 0.381567 1.09937e-05 Force max component initial, final = 0.257093 8.80409e-06 Final line search alpha, max atom move = 1 8.80409e-06 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25571 | 0.25571 | 0.25571 | 0.0 | 81.82 Neigh | 0.023837 | 0.023837 | 0.023837 | 0.0 | 7.63 Comm | 0.0092893 | 0.0092893 | 0.0092893 | 0.0 | 2.97 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.02 Modify | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.08 Other | | 0.02337 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 61 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1087418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087418 -524.68242 -524.68242 249.68699 217.39652 -1.7857596 533.45022 -524.68242 0 1087500 -524.68474 -524.68474 -26.284239 10.301362 -78.533997 -10.620081 -524.68474 0 1087600 -524.68477 -524.68477 -1.4605149 3.0876039 0.2561502 -7.7252987 -524.68477 0 1087700 -524.68477 -524.68477 3.7052869 4.6857336 1.5152789 4.9148483 -524.68477 0 1087800 -524.68477 -524.68477 -0.51807208 -0.82747434 -0.24577345 -0.48096846 -524.68477 0 1087900 -524.68477 -524.68477 -0.00080256437 -0.008414757 0.0099065967 -0.0038995329 -524.68477 0 1088000 -524.68477 -524.68477 4.0103701e-05 0.00038641081 0.00024631454 -0.00051241424 -524.68477 0 1088100 -524.68477 -524.68477 -4.197918e-05 -5.169333e-05 -6.2750895e-05 -1.1493314e-05 -524.68477 0 1088138 -524.68477 -524.68477 7.6445549e-08 7.9597695e-07 -5.2229038e-07 -4.4349924e-08 -524.68477 0 Loop time of 0.633393 on 1 procs for 720 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.682417665 -524.684768923 -524.684768923 Force two-norm initial, final = 0.512272 2.22976e-09 Force max component initial, final = 0.423636 6.32279e-10 Final line search alpha, max atom move = 1 6.32279e-10 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53137 | 0.53137 | 0.53137 | 0.0 | 83.89 Neigh | 0.034826 | 0.034826 | 0.034826 | 0.0 | 5.50 Comm | 0.018248 | 0.018248 | 0.018248 | 0.0 | 2.88 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.08 Other | | 0.04836 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 90 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 : 1088138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088138 -524.57927 -524.57927 242.77805 38.236601 -8.9152075 699.01275 -524.57927 0 1088200 -524.58272 -524.58272 30.292641 -12.046424 6.7406572 96.183691 -524.58272 0 1088300 -524.58283 -524.58283 0.24859492 1.7232171 -0.24409057 -0.7333418 -524.58283 0 1088400 -524.58283 -524.58283 1.9252983 0.99305646 2.3614353 2.4214031 -524.58283 0 1088500 -524.58283 -524.58283 -0.0095157596 0.031428759 -0.00092927708 -0.059046761 -524.58283 0 1088571 -524.58283 -524.58283 0.0012528549 0.001152754 0.002639618 -3.3807443e-05 -524.58283 0 Loop time of 0.39538 on 1 procs for 433 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 = -524.57927313 -524.582834808 -524.582834808 Force two-norm initial, final = 0.622857 2.4621e-06 Force max component initial, final = 0.55526 2.09733e-06 Final line search alpha, max atom move = 1 2.09733e-06 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3214 | 0.3214 | 0.3214 | 0.0 | 81.29 Neigh | 0.032702 | 0.032702 | 0.032702 | 0.0 | 8.27 Comm | 0.011776 | 0.011776 | 0.011776 | 0.0 | 2.98 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.08 Other | | 0.02915 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1088571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088571 -524.46155 -524.46155 299.73288 -4.1033599 47.431399 855.87061 -524.46155 0 1088600 -524.46603 -524.46603 -24.396678 -17.701421 -36.764253 -18.724358 -524.46603 0 1088700 -524.46638 -524.46638 2.5309502 3.0968606 0.88532886 3.6106613 -524.46638 0 1088800 -524.46638 -524.46638 0.15004589 0.93617233 0.37032904 -0.85636372 -524.46638 0 1088900 -524.46638 -524.46638 0.025380733 0.073060757 0.019181522 -0.016100081 -524.46638 0 1088999 -524.46638 -524.46638 0.00017841294 0.00010997472 0.0003673775 5.7886596e-05 -524.46638 0 Loop time of 0.375399 on 1 procs for 428 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.461552056 -524.466380566 -524.466380566 Force two-norm initial, final = 0.75513 2.16973e-06 Force max component initial, final = 0.680057 4.4989e-07 Final line search alpha, max atom move = 1 4.4989e-07 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31617 | 0.31617 | 0.31617 | 0.0 | 84.22 Neigh | 0.019941 | 0.019941 | 0.019941 | 0.0 | 5.31 Comm | 0.010596 | 0.010596 | 0.010596 | 0.0 | 2.82 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.02 Modify | 0.00030947 | 0.00030947 | 0.00030947 | 0.0 | 0.08 Other | | 0.02832 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1088999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088999 -524.33886 -524.33886 368.77876 16.645285 108.82916 980.86184 -524.33886 0 1089000 -524.33901 -524.33901 -301.318 -363.67697 -329.32887 -210.94815 -524.33901 0 1089100 -524.34473 -524.34473 56.059244 46.314395 72.253182 49.610156 -524.34473 0 1089200 -524.34477 -524.34477 4.978331 10.382432 5.7692681 -1.2167067 -524.34477 0 1089300 -524.34477 -524.34477 -0.77888292 -0.49598498 -1.9248245 0.084160699 -524.34477 0 1089400 -524.34477 -524.34477 0.0845335 0.16325189 0.071528221 0.018820393 -524.34477 0 1089500 -524.34477 -524.34477 0.0015663134 -0.0032127303 0.011723565 -0.0038118949 -524.34477 0 1089532 -524.34477 -524.34477 -0.0020851412 -0.0028945843 -0.0013953949 -0.0019654443 -524.34477 0 Loop time of 0.485983 on 1 procs for 533 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 = -524.338861404 -524.344772683 -524.344772683 Force two-norm initial, final = 0.860453 3.24035e-06 Force max component initial, final = 0.779625 2.3019e-06 Final line search alpha, max atom move = 1 2.3019e-06 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39558 | 0.39558 | 0.39558 | 0.0 | 81.40 Neigh | 0.040025 | 0.040025 | 0.040025 | 0.0 | 8.24 Comm | 0.014399 | 0.014399 | 0.014399 | 0.0 | 2.96 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00040746 | 0.00040746 | 0.00040746 | 0.0 | 0.08 Other | | 0.03549 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 104 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 : 1089532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089532 -524.21863 -524.21863 287.28196 -132.76341 38.624923 955.98435 -524.21863 0 1089600 -524.22413 -524.22413 10.826537 9.9449915 10.586545 11.948074 -524.22413 0 1089700 -524.22416 -524.22416 1.2190373 1.1634157 6.399286 -3.9055899 -524.22416 0 1089800 -524.22417 -524.22417 0.81832461 2.0505091 0.14989888 0.25456587 -524.22417 0 1089900 -524.22417 -524.22417 -0.14643652 0.11870852 0.01265474 -0.57067283 -524.22417 0 1090000 -524.22417 -524.22417 -0.01791579 -0.0085899386 -0.016506193 -0.028651239 -524.22417 0 1090100 -524.22417 -524.22417 0.0042996048 0.0023701709 0.017667727 -0.0071390836 -524.22417 0 Loop time of 0.506848 on 1 procs for 568 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.218625636 -524.224166754 -524.224166754 Force two-norm initial, final = 0.840756 1.53157e-05 Force max component initial, final = 0.760184 1.40536e-05 Final line search alpha, max atom move = 1 1.40536e-05 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42171 | 0.42171 | 0.42171 | 0.0 | 83.20 Neigh | 0.032435 | 0.032435 | 0.032435 | 0.0 | 6.40 Comm | 0.014581 | 0.014581 | 0.014581 | 0.0 | 2.88 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.01 Modify | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.08 Other | | 0.03764 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1090100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090100 -524.10107 -524.10107 201.00609 -270.28094 -21.752636 895.05184 -524.10107 0 1090200 -524.10585 -524.10585 -3.3176064 -7.7462501 6.2055109 -8.41208 -524.10585 0 1090300 -524.10587 -524.10587 -4.1942407 0.19522863 -4.8377595 -7.9401911 -524.10587 0 1090400 -524.10587 -524.10587 0.27624771 0.35011516 0.29755097 0.18107701 -524.10587 0 1090469 -524.10587 -524.10587 -0.0043884717 -0.0068828652 -0.010510323 0.0042277734 -524.10587 0 Loop time of 0.337765 on 1 procs for 369 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 = -524.101068365 -524.105867736 -524.105867736 Force two-norm initial, final = 0.807846 1.13216e-05 Force max component initial, final = 0.711992 8.36309e-06 Final line search alpha, max atom move = 1 8.36309e-06 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27375 | 0.27375 | 0.27375 | 0.0 | 81.05 Neigh | 0.029149 | 0.029149 | 0.029149 | 0.0 | 8.63 Comm | 0.010055 | 0.010055 | 0.010055 | 0.0 | 2.98 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.01 Modify | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.08 Other | | 0.0245 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 75 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1090469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090469 -523.9894 -523.9894 215.27543 -218.29705 3.6905665 860.43277 -523.9894 0 1090500 -523.99343 -523.99343 -12.895559 -16.202764 -20.79161 -1.692303 -523.99343 0 1090600 -523.99376 -523.99376 -3.9872791 7.1816624 4.0576657 -23.201165 -523.99376 0 1090700 -523.99377 -523.99377 1.0892967 0.20711276 0.99625364 2.0645236 -523.99377 0 1090800 -523.99377 -523.99377 1.1997655 -0.16586226 2.5311348 1.234024 -523.99377 0 1090900 -523.99377 -523.99377 -0.2265769 -0.18995391 -0.31827407 -0.1715027 -523.99377 0 1091000 -523.99377 -523.99377 -0.00010247186 0.00029759274 -0.00017436101 -0.0004306473 -523.99377 0 1091056 -523.99377 -523.99377 -4.4951775e-05 -5.6901908e-05 -9.111928e-05 1.3165862e-05 -523.99377 0 Loop time of 0.522921 on 1 procs for 587 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.9894001 -523.993767209 -523.993767209 Force two-norm initial, final = 0.765454 9.88188e-08 Force max component initial, final = 0.684672 7.25284e-08 Final line search alpha, max atom move = 1 7.25284e-08 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43616 | 0.43616 | 0.43616 | 0.0 | 83.41 Neigh | 0.032157 | 0.032157 | 0.032157 | 0.0 | 6.15 Comm | 0.014989 | 0.014989 | 0.014989 | 0.0 | 2.87 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.08 Other | | 0.03909 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 83 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 : 1091056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091056 -523.88912 -523.88912 247.78069 -103.12833 38.553685 807.9167 -523.88912 0 1091100 -523.89269 -523.89269 56.067256 18.167824 112.38584 37.648104 -523.89269 0 1091200 -523.89295 -523.89295 -12.275889 4.2695961 -11.786661 -29.310602 -523.89295 0 1091300 -523.89295 -523.89295 2.5299741 1.5073092 3.6116205 2.4709927 -523.89295 0 1091400 -523.89295 -523.89295 -0.054717128 0.27585 -0.35725535 -0.082746038 -523.89295 0 1091500 -523.89295 -523.89295 -0.030840555 -0.18597813 0.20118999 -0.10773352 -523.89295 0 1091515 -523.89295 -523.89295 -0.002605222 0.00026319665 0.00045209745 -0.0085309602 -523.89295 0 Loop time of 0.408837 on 1 procs for 459 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.889120332 -523.892951839 -523.892951839 Force two-norm initial, final = 0.702554 1.40894e-05 Force max component initial, final = 0.643101 6.79044e-06 Final line search alpha, max atom move = 1 6.79044e-06 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34099 | 0.34099 | 0.34099 | 0.0 | 83.40 Neigh | 0.024293 | 0.024293 | 0.024293 | 0.0 | 5.94 Comm | 0.011811 | 0.011811 | 0.011811 | 0.0 | 2.89 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.01 Modify | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.08 Other | | 0.03137 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1091515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091515 -523.80508 -523.80508 299.85441 77.158525 73.12506 749.27964 -523.80508 0 1091600 -523.80834 -523.80834 2.0188258 -2.0385176 2.1754933 5.9195017 -523.80834 0 1091700 -523.80838 -523.80838 -2.5068213 -1.4729755 -2.8469583 -3.2005302 -523.80838 0 1091800 -523.80838 -523.80838 -2.4359597 -2.1741182 -2.0675916 -3.0661695 -523.80838 0 1091900 -523.80838 -523.80838 1.827422 8.7082495 0.84835618 -4.0743396 -523.80838 0 1092000 -523.80838 -523.80838 0.25720488 1.1704638 -0.21960621 -0.17924294 -523.80838 0 1092100 -523.80838 -523.80838 0.086246867 -0.12309513 -0.023112885 0.40494862 -523.80838 0 1092200 -523.80838 -523.80838 0.090862502 0.13253055 -0.051924039 0.19198099 -523.80838 0 1092241 -523.80838 -523.80838 -0.0018854796 -0.031534778 -0.019557184 0.045435523 -523.80838 0 Loop time of 0.637244 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 = -523.805079345 -523.808382859 -523.808382859 Force two-norm initial, final = 0.64854 5.44084e-05 Force max component initial, final = 0.596645 3.61811e-05 Final line search alpha, max atom move = 1 3.61811e-05 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5387 | 0.5387 | 0.5387 | 0.0 | 84.54 Neigh | 0.030897 | 0.030897 | 0.030897 | 0.0 | 4.85 Comm | 0.01807 | 0.01807 | 0.01807 | 0.0 | 2.84 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.01 Modify | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.08 Other | | 0.04896 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 1092241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092241 -523.74202 -523.74202 360.19855 286.48632 108.15323 685.95612 -523.74202 0 1092300 -523.74466 -523.74466 9.7886379 21.908042 14.685854 -7.227982 -523.74466 0 1092400 -523.74481 -523.74481 2.8706192 1.1501712 4.9841385 2.4775479 -523.74481 0 1092500 -523.74481 -523.74481 -0.98279826 -2.0355169 0.24723841 -1.1601163 -523.74481 0 1092600 -523.74481 -523.74481 -0.33825779 -2.4386373 1.074658 0.34920585 -523.74481 0 1092700 -523.74481 -523.74481 0.01904446 -0.0035159357 0.046274541 0.014374774 -523.74481 0 1092800 -523.74481 -523.74481 0.050669226 0.045362177 0.054989625 0.051655876 -523.74481 0 1092900 -523.74481 -523.74481 7.7915039e-05 -0.00066911138 0.00070754422 0.00019531228 -523.74481 0 1092947 -523.74481 -523.74481 0.0027888038 0.0028357387 0.0028224043 0.0027082684 -523.74481 0 Loop time of 0.605307 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.742023111 -523.744807274 -523.744807274 Force two-norm initial, final = 0.633269 3.85649e-06 Force max component initial, final = 0.546446 2.25982e-06 Final line search alpha, max atom move = 1 2.25982e-06 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52351 | 0.52351 | 0.52351 | 0.0 | 86.49 Neigh | 0.017881 | 0.017881 | 0.017881 | 0.0 | 2.95 Comm | 0.016374 | 0.016374 | 0.016374 | 0.0 | 2.71 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.09 Other | | 0.04689 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1092947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092947 -523.70235 -523.70235 330.57973 302.25992 133.33431 556.14495 -523.70235 0 1093000 -523.70403 -523.70403 -9.982195 -16.790587 -27.012757 13.856759 -523.70403 0 1093100 -523.70417 -523.70417 -1.4024058 -0.24325035 -1.7681462 -2.1958208 -523.70417 0 1093200 -523.70417 -523.70417 -0.67305442 -0.90468428 -0.58745447 -0.5270245 -523.70417 0 1093300 -523.70417 -523.70417 0.0090361496 -0.030265677 0.058826991 -0.0014528659 -523.70417 0 1093400 -523.70417 -523.70417 -0.00029103069 0.0004662203 -0.0010013698 -0.00033794257 -523.70417 0 1093455 -523.70417 -523.70417 1.2518367e-05 -6.068314e-05 -9.2903009e-05 0.00019114125 -523.70417 0 Loop time of 0.447182 on 1 procs for 508 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.702353201 -523.704172736 -523.704172736 Force two-norm initial, final = 0.538824 2.52393e-07 Force max component initial, final = 0.443239 1.52351e-07 Final line search alpha, max atom move = 1 1.52351e-07 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.376 | 0.376 | 0.376 | 0.0 | 84.08 Neigh | 0.024016 | 0.024016 | 0.024016 | 0.0 | 5.37 Comm | 0.013178 | 0.013178 | 0.013178 | 0.0 | 2.95 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.08 Other | | 0.03357 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1093455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093455 -523.68135 -523.68135 162.05024 42.8408 110.98748 332.32245 -523.68135 0 1093500 -523.68194 -523.68194 -8.2234042 -22.019911 -5.2720403 2.6217385 -523.68194 0 1093600 -523.68198 -523.68198 -1.346202 -0.55656065 -6.5932647 3.1112193 -523.68198 0 1093700 -523.68198 -523.68198 -0.66332106 -2.9859877 0.29414034 0.70188417 -523.68198 0 1093800 -523.68198 -523.68198 0.7919917 0.4745873 1.4462907 0.45509706 -523.68198 0 1093867 -523.68198 -523.68198 0.050395824 -0.0099898904 0.090050046 0.071127316 -523.68198 0 Loop time of 0.361531 on 1 procs for 412 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 = -523.681353593 -523.68198033 -523.68198033 Force two-norm initial, final = 0.293844 0.00013156 Force max component initial, final = 0.264965 7.18131e-05 Final line search alpha, max atom move = 1 7.18131e-05 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30494 | 0.30494 | 0.30494 | 0.0 | 84.35 Neigh | 0.018878 | 0.018878 | 0.018878 | 0.0 | 5.22 Comm | 0.010124 | 0.010124 | 0.010124 | 0.0 | 2.80 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.01 Modify | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.09 Other | | 0.02722 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1093867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093867 -523.67516 -523.67516 70.27385 26.300425 25.867966 158.65316 -523.67516 0 1093900 -523.67525 -523.67525 -4.5723108 -6.8489433 -6.5124638 -0.35552546 -523.67525 0 1094000 -523.67527 -523.67527 5.5880842 4.6206804 8.0996139 4.0439584 -523.67527 0 1094100 -523.67527 -523.67527 0.0045138979 0.013313849 -0.01845687 0.018684714 -523.67527 0 1094200 -523.67527 -523.67527 0.0037137289 0.0066680492 -0.0013121365 0.005785274 -523.67527 0 1094253 -523.67527 -523.67527 -6.2247308e-06 -0.0001217062 9.9029077e-05 4.0029307e-06 -523.67527 0 Loop time of 0.331913 on 1 procs for 386 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.675155153 -523.675265375 -523.675265375 Force two-norm initial, final = 0.13314 1.64362e-07 Force max component initial, final = 0.126527 9.70718e-08 Final line search alpha, max atom move = 1 9.70718e-08 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28336 | 0.28336 | 0.28336 | 0.0 | 85.37 Neigh | 0.013259 | 0.013259 | 0.013259 | 0.0 | 3.99 Comm | 0.0092385 | 0.0092385 | 0.0092385 | 0.0 | 2.78 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Modify | 0.00026655 | 0.00026655 | 0.00026655 | 0.0 | 0.08 Other | | 0.02574 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 1094253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094253 -523.68389 -523.68389 -30.122384 38.715905 -88.781841 -40.301215 -523.68389 0 1094300 -523.68393 -523.68393 -2.6208386 10.154503 -13.709851 -4.3071684 -523.68393 0 1094400 -523.68393 -523.68393 1.3339968 2.0155564 0.28243526 1.7039986 -523.68393 0 1094500 -523.68393 -523.68393 -0.096766991 -1.4087036 -0.58275765 1.7011602 -523.68393 0 1094600 -523.68393 -523.68393 0.43671015 -0.43407235 1.7223987 0.021804136 -523.68393 0 1094700 -523.68393 -523.68393 -0.00099903099 -0.0013436351 -0.0020390675 0.00038560961 -523.68393 0 Loop time of 0.368955 on 1 procs for 447 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.68389226 -523.68393363 -523.68393363 Force two-norm initial, final = 0.0879942 5.03102e-06 Force max component initial, final = 0.0708117 1.62632e-06 Final line search alpha, max atom move = 1 1.62632e-06 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32632 | 0.32632 | 0.32632 | 0.0 | 88.45 Neigh | 0.0031352 | 0.0031352 | 0.0031352 | 0.0 | 0.85 Comm | 0.0097561 | 0.0097561 | 0.0097561 | 0.0 | 2.64 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.09 Other | | 0.02935 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 1094700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094700 -523.70726 -523.70726 -148.17717 3.5940941 -175.7726 -272.35301 -523.70726 0 1094800 -523.70782 -523.70782 -5.8756683 41.821639 -19.50342 -39.945224 -523.70782 0 1094900 -523.70783 -523.70783 4.8259045 6.6663078 5.7000372 2.1113685 -523.70783 0 1095000 -523.70783 -523.70783 -0.4334596 0.74250358 -0.86906355 -1.1738188 -523.70783 0 1095100 -523.70783 -523.70783 -0.11553495 1.1421445 -0.76177807 -0.72697126 -523.70783 0 1095157 -523.70783 -523.70783 0.084495662 0.13251763 0.070543628 0.050425733 -523.70783 0 Loop time of 0.411973 on 1 procs for 457 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.707262677 -523.707834043 -523.707834043 Force two-norm initial, final = 0.271914 0.000127113 Force max component initial, final = 0.217215 0.000105662 Final line search alpha, max atom move = 1 0.000105662 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33781 | 0.33781 | 0.33781 | 0.0 | 82.00 Neigh | 0.030769 | 0.030769 | 0.030769 | 0.0 | 7.47 Comm | 0.012242 | 0.012242 | 0.012242 | 0.0 | 2.97 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.08 Other | | 0.03075 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1095157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095157 -523.74859 -523.74859 -339.83197 -258.08131 -189.87038 -571.54421 -523.74859 0 1095200 -523.75046 -523.75046 -27.474093 -36.726475 -18.6575 -27.038305 -523.75046 0 1095300 -523.75062 -523.75062 -2.1119771 1.3968405 -2.363237 -5.3695347 -523.75062 0 1095400 -523.75062 -523.75062 -2.6778688 -5.0901695 -3.7593682 0.81593129 -523.75062 0 1095500 -523.75062 -523.75062 -0.026960124 1.3701025 -0.76265258 -0.68833031 -523.75062 0 1095600 -523.75062 -523.75062 -0.0013947208 0.0088669429 -0.008173027 -0.0048780784 -523.75062 0 1095640 -523.75062 -523.75062 -0.0048583385 0.012266064 -0.033984092 0.0071430126 -523.75062 0 Loop time of 0.43218 on 1 procs for 483 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.74859191 -523.750621635 -523.750621635 Force two-norm initial, final = 0.545103 2.95388e-05 Force max component initial, final = 0.455731 2.70864e-05 Final line search alpha, max atom move = 1 2.70864e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35417 | 0.35417 | 0.35417 | 0.0 | 81.95 Neigh | 0.032137 | 0.032137 | 0.032137 | 0.0 | 7.44 Comm | 0.012711 | 0.012711 | 0.012711 | 0.0 | 2.94 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.01 Modify | 0.00035763 | 0.00035763 | 0.00035763 | 0.0 | 0.08 Other | | 0.03275 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1095640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095640 -523.81362 -523.81362 -398.2182 -262.9222 -161.78059 -769.9518 -523.81362 0 1095700 -523.81667 -523.81667 -20.66014 -7.0637208 -36.521962 -18.394738 -523.81667 0 1095800 -523.81687 -523.81687 -37.781952 -44.086845 -16.810467 -52.448544 -523.81687 0 1095900 -523.81687 -523.81687 -0.3871815 -0.4962839 0.17733614 -0.84259675 -523.81687 0 1096000 -523.81687 -523.81687 -0.84597779 -1.1958934 -0.55657645 -0.78546353 -523.81687 0 1096089 -523.81687 -523.81687 0.0016234586 -0.0006025361 0.0003745955 0.0050983163 -523.81687 0 Loop time of 0.410488 on 1 procs for 449 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 = -523.81362416 -523.816871937 -523.816871937 Force two-norm initial, final = 0.692622 1.6486e-05 Force max component initial, final = 0.61366 4.06308e-06 Final line search alpha, max atom move = 1 4.06308e-06 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32891 | 0.32891 | 0.32891 | 0.0 | 80.13 Neigh | 0.038245 | 0.038245 | 0.038245 | 0.0 | 9.32 Comm | 0.012607 | 0.012607 | 0.012607 | 0.0 | 3.07 Output | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.01 Modify | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.08 Other | | 0.03035 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 98 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1096089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096089 -523.90056 -523.90056 -362.28278 -69.978025 -125.67189 -891.19844 -523.90056 0 1096100 -523.90328 -523.90328 18.294865 13.960489 -6.7112874 47.635394 -523.90328 0 1096200 -523.90441 -523.90441 47.452352 88.005986 -0.46324311 54.814314 -523.90441 0 1096300 -523.90447 -523.90447 -5.7652533 13.915916 -10.751916 -20.45976 -523.90447 0 1096400 -523.90449 -523.90449 -3.473735 -4.2348711 4.9273627 -11.113697 -523.90449 0 1096500 -523.90449 -523.90449 -0.39900303 1.0551712 1.5687649 -3.8209451 -523.90449 0 1096600 -523.90449 -523.90449 0.038022631 -0.98388198 0.1426097 0.95534017 -523.90449 0 1096700 -523.90449 -523.90449 0.46845748 0.9807999 -0.12565458 0.55022713 -523.90449 0 1096800 -523.90449 -523.90449 -0.0070346836 -0.1956208 0.16450626 0.010010488 -523.90449 0 1096840 -523.90449 -523.90449 -0.00077745139 -0.0027806036 0.0024052861 -0.0019570366 -523.90449 0 Loop time of 0.693139 on 1 procs for 751 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.900560813 -523.904489304 -523.904489304 Force two-norm initial, final = 0.758007 1.58992e-05 Force max component initial, final = 0.70994 3.25675e-06 Final line search alpha, max atom move = 1 3.25675e-06 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55081 | 0.55081 | 0.55081 | 0.0 | 79.47 Neigh | 0.070211 | 0.070211 | 0.070211 | 0.0 | 10.13 Comm | 0.021295 | 0.021295 | 0.021295 | 0.0 | 3.07 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.08 Other | | 0.05017 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 180 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 : 1096840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096840 -524.00413 -524.00413 -336.62434 93.041172 -89.993198 -1012.921 -524.00413 0 1096900 -524.0087 -524.0087 8.8939576 2.567038 -66.712572 90.827406 -524.0087 0 1097000 -524.00876 -524.00876 -6.3539694 -5.7257097 -0.43626068 -12.899938 -524.00876 0 1097100 -524.00876 -524.00876 -0.76152461 -4.2554863 -0.96924163 2.9401541 -524.00876 0 1097200 -524.00876 -524.00876 3.5198331 5.260095 2.1168096 3.1825947 -524.00876 0 1097300 -524.00876 -524.00876 -0.20150755 -0.28307722 -0.2279112 -0.093534213 -524.00876 0 1097323 -524.00876 -524.00876 0.00028744538 0.00039727657 0.0025151326 -0.0020500731 -524.00876 0 Loop time of 0.430759 on 1 procs for 483 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 = -524.004134959 -524.008763522 -524.008763522 Force two-norm initial, final = 0.856806 5.24568e-06 Force max component initial, final = 0.80654 2.00194e-06 Final line search alpha, max atom move = 1 2.00194e-06 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35449 | 0.35449 | 0.35449 | 0.0 | 82.29 Neigh | 0.030958 | 0.030958 | 0.030958 | 0.0 | 7.19 Comm | 0.012552 | 0.012552 | 0.012552 | 0.0 | 2.91 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.01 Modify | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.08 Other | | 0.03236 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 1097323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097323 -524.11932 -524.11932 -334.74425 186.75419 -54.577481 -1136.4095 -524.11932 0 1097400 -524.12455 -524.12455 -43.426112 -23.542619 -75.908663 -30.827053 -524.12455 0 1097500 -524.12468 -524.12468 5.7060933 -0.31508331 10.196732 7.2366311 -524.12468 0 1097600 -524.12469 -524.12469 -0.46279947 -1.6746007 -1.5988543 1.8850566 -524.12469 0 1097700 -524.12469 -524.12469 -0.35038858 -1.8054992 0.13612202 0.61821144 -524.12469 0 1097800 -524.12469 -524.12469 -0.090290492 0.0038596875 0.097198816 -0.37192998 -524.12469 0 1097900 -524.12469 -524.12469 -0.022638331 -0.019903444 0.037459214 -0.085470762 -524.12469 0 1098000 -524.12469 -524.12469 -0.031090004 0.022683565 -0.039399062 -0.076554514 -524.12469 0 1098020 -524.12469 -524.12469 -0.010252877 -0.032459197 0.016469233 -0.014768666 -524.12469 0 Loop time of 0.609583 on 1 procs for 697 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 = -524.119317894 -524.124686166 -524.124686166 Force two-norm initial, final = 0.964968 4.88474e-05 Force max component initial, final = 0.904496 2.58215e-05 Final line search alpha, max atom move = 1 2.58215e-05 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51102 | 0.51102 | 0.51102 | 0.0 | 83.83 Neigh | 0.034507 | 0.034507 | 0.034507 | 0.0 | 5.66 Comm | 0.017402 | 0.017402 | 0.017402 | 0.0 | 2.85 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.09 Other | | 0.04604 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 89 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 : 1098020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098020 -524.24096 -524.24096 -352.33674 214.36785 -26.319395 -1245.0587 -524.24096 0 1098100 -524.24684 -524.24684 -44.00995 -33.801509 -123.92057 25.692229 -524.24684 0 1098200 -524.24705 -524.24705 0.95370406 0.71574334 6.948611 -4.8032422 -524.24705 0 1098300 -524.24705 -524.24705 1.6296071 1.2551418 2.8909341 0.74274545 -524.24705 0 1098400 -524.24705 -524.24705 0.28243849 0.47032677 -0.045131612 0.42212031 -524.24705 0 1098500 -524.24705 -524.24705 0.033251484 0.048414989 0.015102044 0.036237417 -524.24705 0 1098571 -524.24705 -524.24705 -0.0021210928 -0.0031702448 -2.4268278e-05 -0.0031687655 -524.24705 0 Loop time of 0.479619 on 1 procs for 551 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.240955597 -524.247049818 -524.247049818 Force two-norm initial, final = 1.05558 3.71279e-06 Force max component initial, final = 0.990592 2.52144e-06 Final line search alpha, max atom move = 1 2.52144e-06 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3989 | 0.3989 | 0.3989 | 0.0 | 83.17 Neigh | 0.02953 | 0.02953 | 0.02953 | 0.0 | 6.16 Comm | 0.014046 | 0.014046 | 0.014046 | 0.0 | 2.93 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.0004096 | 0.0004096 | 0.0004096 | 0.0 | 0.09 Other | | 0.03667 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 79 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1098571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098571 -524.36599 -524.36599 -544.25665 5.6737369 -91.183827 -1547.2599 -524.36599 0 1098600 -524.37383 -524.37383 -36.648311 -80.069589 -8.3751589 -21.500186 -524.37383 0 1098700 -524.37487 -524.37487 -0.41633189 0.072434435 -6.8316029 5.5101728 -524.37487 0 1098800 -524.3749 -524.3749 -5.3479054 -3.8086388 -8.956729 -3.2783484 -524.3749 0 1098900 -524.3749 -524.3749 2.3972543 1.8226759 3.8740463 1.4950408 -524.3749 0 1099000 -524.3749 -524.3749 -0.067830207 -0.15595319 0.059367331 -0.10690476 -524.3749 0 1099100 -524.3749 -524.3749 -0.001293912 0.038059183 -0.052367244 0.010426325 -524.3749 0 1099200 -524.3749 -524.3749 0.018039966 0.0052271857 0.043058644 0.0058340681 -524.3749 0 1099209 -524.3749 -524.3749 0.014411596 0.025088591 0.019475472 -0.0013292743 -524.3749 0 Loop time of 0.563757 on 1 procs for 638 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.36598606 -524.374897355 -524.374897355 Force two-norm initial, final = 1.28512 2.64095e-05 Force max component initial, final = 1.23056 1.99392e-05 Final line search alpha, max atom move = 1 1.99392e-05 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46119 | 0.46119 | 0.46119 | 0.0 | 81.81 Neigh | 0.042751 | 0.042751 | 0.042751 | 0.0 | 7.58 Comm | 0.01686 | 0.01686 | 0.01686 | 0.0 | 2.99 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00047636 | 0.00047636 | 0.00047636 | 0.0 | 0.08 Other | | 0.0424 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 114 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 : 1099209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099209 -524.50181 -524.50181 -736.89949 -183.89377 -143.01077 -1883.7939 -524.50181 0 1099300 -524.51319 -524.51319 -15.185053 18.978677 -26.414462 -38.119375 -524.51319 0 1099400 -524.51329 -524.51329 -0.71806769 0.66082502 -2.4620295 -0.35299854 -524.51329 0 1099500 -524.51329 -524.51329 0.21998985 0.43022368 0.11128999 0.11845587 -524.51329 0 1099600 -524.51329 -524.51329 -0.021964496 -0.014251244 -0.022957329 -0.028684915 -524.51329 0 1099700 -524.51329 -524.51329 -7.6133487e-06 -0.00016942544 1.8785466e-05 0.00012779993 -524.51329 0 1099800 -524.51329 -524.51329 -2.8189891e-06 -3.2743718e-06 -1.7680721e-06 -3.4145234e-06 -524.51329 0 1099817 -524.51329 -524.51329 5.6146264e-07 1.4751879e-08 9.6482328e-07 7.0481275e-07 -524.51329 0 Loop time of 0.530359 on 1 procs for 608 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 = -524.501813505 -524.513288741 -524.513288741 Force two-norm initial, final = 1.56116 1.03459e-09 Force max component initial, final = 1.49732 7.66378e-10 Final line search alpha, max atom move = 1 7.66378e-10 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44035 | 0.44035 | 0.44035 | 0.0 | 83.03 Neigh | 0.033429 | 0.033429 | 0.033429 | 0.0 | 6.30 Comm | 0.015577 | 0.015577 | 0.015577 | 0.0 | 2.94 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.01 Modify | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.09 Other | | 0.04045 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 89 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 : 1099817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099817 -524.64507 -524.64507 -667.50256 -145.67936 -77.619847 -1779.2085 -524.64507 0 1099900 -524.65451 -524.65451 -46.67701 -7.0275872 -73.138976 -59.864468 -524.65451 0 1100000 -524.65468 -524.65468 -2.9213442 -0.17204817 -3.1957822 -5.3962023 -524.65468 0 1100100 -524.65468 -524.65468 -1.8950444 -4.0431205 -1.6314851 -0.01052773 -524.65468 0 1100200 -524.65468 -524.65468 1.1637418 2.1121962 1.8959168 -0.51688765 -524.65468 0 1100300 -524.65468 -524.65468 0.05136729 0.3942925 0.10433537 -0.34452599 -524.65468 0 1100400 -524.65468 -524.65468 0.092743454 -0.29827827 -0.058026518 0.63453515 -524.65468 0 1100500 -524.65468 -524.65468 -0.4271231 -0.38452619 -0.66686251 -0.22998061 -524.65468 0 1100600 -524.65468 -524.65468 0.0067203127 0.0060561817 0.0035142855 0.010590471 -524.65468 0 1100638 -524.65468 -524.65468 0.00064046954 0.00076308132 0.0005209404 0.00063738691 -524.65468 0 Loop time of 0.696709 on 1 procs for 821 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.645071124 -524.654680554 -524.654680554 Force two-norm initial, final = 1.47018 9.68671e-07 Force max component initial, final = 1.41323 6.057e-07 Final line search alpha, max atom move = 1 6.057e-07 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59272 | 0.59272 | 0.59272 | 0.0 | 85.07 Neigh | 0.028159 | 0.028159 | 0.028159 | 0.0 | 4.04 Comm | 0.019997 | 0.019997 | 0.019997 | 0.0 | 2.87 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.09 Other | | 0.05514 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1100638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100638 -524.77713 -524.77713 -557.53479 -175.8486 -4.6929438 -1492.0628 -524.77713 0 1100700 -524.78363 -524.78363 -30.542497 64.902036 -106.85557 -49.673956 -524.78363 0 1100800 -524.78374 -524.78374 3.540263 13.864147 2.9519791 -6.195337 -524.78374 0 1100900 -524.78374 -524.78374 0.48141146 -3.7416329 6.3262623 -1.140395 -524.78374 0 1101000 -524.78374 -524.78374 1.084832 1.1348301 0.19053422 1.9291318 -524.78374 0 1101100 -524.78374 -524.78374 -0.061632531 -0.059768618 -0.083254735 -0.04187424 -524.78374 0 1101200 -524.78374 -524.78374 0.0027275371 0.0038085219 0.0044184168 -4.432747e-05 -524.78374 0 1101240 -524.78374 -524.78374 -0.0052248744 -0.010202837 -0.0021677506 -0.0033040355 -524.78374 0 Loop time of 0.521166 on 1 procs for 602 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.777129381 -524.783744557 -524.783744557 Force two-norm initial, final = 1.23924 8.8885e-06 Force max component initial, final = 1.18448 8.09547e-06 Final line search alpha, max atom move = 1 8.09547e-06 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43578 | 0.43578 | 0.43578 | 0.0 | 83.62 Neigh | 0.02912 | 0.02912 | 0.02912 | 0.0 | 5.59 Comm | 0.015205 | 0.015205 | 0.015205 | 0.0 | 2.92 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.08 Other | | 0.04057 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1101240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101240 -524.88525 -524.88525 -505.26 -347.77445 13.675165 -1181.6807 -524.88525 0 1101300 -524.88917 -524.88917 25.495508 70.986851 24.740151 -19.240479 -524.88917 0 1101400 -524.88938 -524.88938 9.9659797 8.7039168 15.735897 5.4581254 -524.88938 0 1101500 -524.88939 -524.88939 -0.97348863 -1.9652719 2.0232406 -2.9784346 -524.88939 0 1101600 -524.88939 -524.88939 1.3479549 1.4259567 1.2024821 1.415426 -524.88939 0 1101700 -524.88939 -524.88939 0.37874284 0.63020844 0.028102292 0.47791777 -524.88939 0 1101800 -524.88939 -524.88939 0.26099933 0.061860415 0.51749411 0.20364346 -524.88939 0 1101900 -524.88939 -524.88939 0.035477764 0.068443401 0.0012544818 0.036735408 -524.88939 0 1102000 -524.88939 -524.88939 0.00038504611 0.00063907659 0.0014831848 -0.00096712308 -524.88939 0 1102006 -524.88939 -524.88939 6.8842733e-05 8.9061917e-05 -0.00054635126 0.00066381754 -524.88939 0 Loop time of 0.675929 on 1 procs for 766 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.88525376 -524.889390712 -524.889390712 Force two-norm initial, final = 1.01632 6.92177e-07 Force max component initial, final = 0.937685 5.26772e-07 Final line search alpha, max atom move = 1 5.26772e-07 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55406 | 0.55406 | 0.55406 | 0.0 | 81.97 Neigh | 0.050068 | 0.050068 | 0.050068 | 0.0 | 7.41 Comm | 0.020208 | 0.020208 | 0.020208 | 0.0 | 2.99 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.09 Other | | 0.05091 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 Neighbor list builds = 132 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 : 1102006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102006 -524.96136 -524.96136 -377.86055 -439.40535 108.92406 -803.10037 -524.96136 0 1102100 -524.96325 -524.96325 -6.9635208 -70.995559 81.595833 -31.490837 -524.96325 0 1102200 -524.96327 -524.96327 -0.09033291 0.29796305 -1.1155728 0.54661099 -524.96327 0 1102300 -524.96327 -524.96327 0.027037281 0.0084188999 0.096934248 -0.024241305 -524.96327 0 1102323 -524.96327 -524.96327 -0.027973575 -0.015443387 -0.053827917 -0.014649422 -524.96327 0 Loop time of 0.2811 on 1 procs for 317 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 = -524.961361386 -524.963270057 -524.963270057 Force two-norm initial, final = 0.756618 4.62966e-05 Force max component initial, final = 0.637056 4.26843e-05 Final line search alpha, max atom move = 1 4.26843e-05 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23026 | 0.23026 | 0.23026 | 0.0 | 81.91 Neigh | 0.021084 | 0.021084 | 0.021084 | 0.0 | 7.50 Comm | 0.0083733 | 0.0083733 | 0.0083733 | 0.0 | 2.98 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.02 Modify | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.09 Other | | 0.02109 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19559 ave 19559 max 19559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19559 Ave neighs/atom = 168.612 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1102323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102323 -524.99937 -524.99937 -223.33244 -491.82347 228.29029 -406.46414 -524.99937 0 1102400 -524.99987 -524.99987 7.2456478 2.9560144 10.387453 8.3934756 -524.99987 0 1102500 -524.99988 -524.99988 -1.8580266 -0.37825003 -2.2638606 -2.9319692 -524.99988 0 1102600 -524.99988 -524.99988 -0.52764049 -1.2442479 -0.28749498 -0.051178555 -524.99988 0 1102700 -524.99988 -524.99988 -0.0020007124 -0.0080987205 -0.01567603 0.017772613 -524.99988 0 1102706 -524.99988 -524.99988 -0.020045807 -0.021645306 -0.021435311 -0.017056805 -524.99988 0 Loop time of 0.32661 on 1 procs for 383 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 = -524.999365477 -524.999881471 -524.999881471 Force two-norm initial, final = 0.546379 3.55612e-05 Force max component initial, final = 0.390045 1.71667e-05 Final line search alpha, max atom move = 1 1.71667e-05 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27655 | 0.27655 | 0.27655 | 0.0 | 84.67 Neigh | 0.015109 | 0.015109 | 0.015109 | 0.0 | 4.63 Comm | 0.0093546 | 0.0093546 | 0.0093546 | 0.0 | 2.86 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.01 Modify | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.09 Other | | 0.02527 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19567 ave 19567 max 19567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19567 Ave neighs/atom = 168.681 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 : 1102706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102706 -524.99883 -524.99883 -79.027873 -524.97718 324.67875 -36.785187 -524.99883 0 1102800 -524.9989 -524.9989 1.3741329 0.60505372 2.3128235 1.2045214 -524.9989 0 1102900 -524.9989 -524.9989 0.61581691 0.60628239 0.63591556 0.6052528 -524.9989 0 1103000 -524.9989 -524.9989 0.17414144 0.073263364 0.17662091 0.27254005 -524.9989 0 1103100 -524.9989 -524.9989 -0.016450524 -0.031743361 -0.003666664 -0.013941546 -524.9989 0 1103200 -524.9989 -524.9989 -2.2828624e-05 -3.8233042e-05 -1.8908088e-05 -1.1344742e-05 -524.9989 0 1103214 -524.9989 -524.9989 2.2437294e-05 0.0001971147 -0.00022798511 9.8182289e-05 -524.9989 0 Loop time of 0.413668 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 = -524.99882588 -524.998898486 -524.998898486 Force two-norm initial, final = 0.490375 2.5198e-07 Force max component initial, final = 0.416283 1.80742e-07 Final line search alpha, max atom move = 1 1.80742e-07 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36879 | 0.36879 | 0.36879 | 0.0 | 89.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010906 | 0.010906 | 0.010906 | 0.0 | 2.64 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.09 Other | | 0.03353 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1103214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103214 -524.96484 -524.96484 51.529319 -513.99355 386.79475 281.78676 -524.96484 0 1103300 -524.96516 -524.96516 -0.85772655 -3.215342 -0.99097444 1.6331368 -524.96516 0 1103400 -524.96516 -524.96516 0.17953814 0.17589998 0.091616598 0.27109784 -524.96516 0 1103500 -524.96516 -524.96516 -0.0014631272 0.0016544707 -0.0023010146 -0.0037428376 -524.96516 0 1103591 -524.96516 -524.96516 4.967488e-06 -9.3390515e-06 2.3074977e-05 1.1665391e-06 -524.96516 0 Loop time of 0.320476 on 1 procs for 377 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.964842825 -524.965164889 -524.965164889 Force two-norm initial, final = 0.561675 3.72654e-08 Force max component initial, final = 0.407556 1.82939e-08 Final line search alpha, max atom move = 1 1.82939e-08 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27306 | 0.27306 | 0.27306 | 0.0 | 85.20 Neigh | 0.013124 | 0.013124 | 0.013124 | 0.0 | 4.10 Comm | 0.0090117 | 0.0090117 | 0.0090117 | 0.0 | 2.81 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.01 Modify | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.09 Other | | 0.02497 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19566 ave 19566 max 19566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19566 Ave neighs/atom = 168.672 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1103591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103591 -525.01902 -525.01902 -196.21448 -52.169159 -26.213264 -510.26103 -525.01902 0 1103600 -525.01961 -525.01961 -212.34665 -277.61973 -65.462032 -293.95819 -525.01961 0 1103700 -525.01978 -525.01978 9.7587508 1.290564 20.65238 7.3333088 -525.01978 0 1103800 -525.01979 -525.01979 0.0083215616 0.15133374 0.18398278 -0.31035183 -525.01979 0 1103900 -525.01979 -525.01979 -0.41907988 -0.92847099 -0.22540379 -0.10336486 -525.01979 0 1103971 -525.01979 -525.01979 -0.056488521 -0.073770771 -0.033474028 -0.062220764 -525.01979 0 Loop time of 0.343717 on 1 procs for 380 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.019020367 -525.019788275 -525.019788275 Force two-norm initial, final = 0.42684 8.16546e-05 Force max component initial, final = 0.404611 5.8489e-05 Final line search alpha, max atom move = 1 5.8489e-05 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27605 | 0.27605 | 0.27605 | 0.0 | 80.31 Neigh | 0.031623 | 0.031623 | 0.031623 | 0.0 | 9.20 Comm | 0.010477 | 0.010477 | 0.010477 | 0.0 | 3.05 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.09 Other | | 0.02523 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 82 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 : 1103971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103971 -524.96786 -524.96786 163.16688 -451.27307 469.84327 470.93044 -524.96786 0 1104000 -524.96854 -524.96854 -3.3629797 11.937115 -55.035851 33.009796 -524.96854 0 1104100 -524.96858 -524.96858 -1.3430106 -1.2658422 -1.5488867 -1.214303 -524.96858 0 1104200 -524.96858 -524.96858 0.13683617 0.14709998 -0.10750395 0.37091246 -524.96858 0 1104300 -524.96858 -524.96858 0.53034458 0.42965493 0.47322431 0.68815451 -524.96858 0 1104400 -524.96858 -524.96858 0.0015237053 0.016437529 -0.0061429452 -0.0057234677 -524.96858 0 1104466 -524.96858 -524.96858 -1.8412395e-06 6.4239715e-06 -2.4073517e-06 -9.5403384e-06 -524.96858 0 Loop time of 0.43686 on 1 procs for 495 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.967859941 -524.968584648 -524.968584648 Force two-norm initial, final = 0.648462 3.92905e-08 Force max component initial, final = 0.37338 7.82484e-09 Final line search alpha, max atom move = 1 7.82484e-09 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37568 | 0.37568 | 0.37568 | 0.0 | 86.00 Neigh | 0.016161 | 0.016161 | 0.016161 | 0.0 | 3.70 Comm | 0.01178 | 0.01178 | 0.01178 | 0.0 | 2.70 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.0003767 | 0.0003767 | 0.0003767 | 0.0 | 0.09 Other | | 0.0328 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19566 ave 19566 max 19566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19566 Ave neighs/atom = 168.672 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1104466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104466 -524.90095 -524.90095 289.76795 -270.70074 467.99992 672.00467 -524.90095 0 1104500 -524.90223 -524.90223 85.699113 26.771118 199.45112 30.875097 -524.90223 0 1104600 -524.90229 -524.90229 1.5671258 2.7166311 0.46092041 1.5238259 -524.90229 0 1104700 -524.90229 -524.90229 0.78147361 1.2047553 0.023748822 1.1159167 -524.90229 0 1104800 -524.90229 -524.90229 0.050933677 0.18500791 0.25301247 -0.28521935 -524.90229 0 1104896 -524.90229 -524.90229 -0.0020610968 -0.00078023746 -0.0034924134 -0.0019106395 -524.90229 0 Loop time of 0.367817 on 1 procs for 430 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.900950492 -524.902290121 -524.902290121 Force two-norm initial, final = 0.703946 9.83643e-06 Force max component initial, final = 0.532855 2.76937e-06 Final line search alpha, max atom move = 1 2.76937e-06 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31264 | 0.31264 | 0.31264 | 0.0 | 85.00 Neigh | 0.015592 | 0.015592 | 0.015592 | 0.0 | 4.24 Comm | 0.010426 | 0.010426 | 0.010426 | 0.0 | 2.83 Output | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.01 Modify | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.08 Other | | 0.02882 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 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 : 1104896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104896 -524.83156 -524.83156 424.4393 13.574543 445.85037 813.89299 -524.83156 0 1104900 -524.83216 -524.83216 -456.96574 -816.97452 -1041.4435 487.52079 -524.83216 0 1105000 -524.83345 -524.83345 -0.073701777 1.1238729 -2.0427009 0.69772262 -524.83345 0 1105100 -524.83345 -524.83345 0.59722173 0.19207887 0.65743116 0.94215516 -524.83345 0 1105200 -524.83345 -524.83345 0.066789495 -0.24180113 0.043291792 0.39887782 -524.83345 0 1105300 -524.83345 -524.83345 0.14069958 0.17726674 0.14576733 0.099064675 -524.83345 0 1105400 -524.83345 -524.83345 0.00083802578 0.00037513268 0.00074756277 0.0013913819 -524.83345 0 1105430 -524.83345 -524.83345 3.1253439e-05 3.3536216e-05 3.6170241e-05 2.4053859e-05 -524.83345 0 Loop time of 0.467364 on 1 procs for 534 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.831561686 -524.833452972 -524.833452972 Force two-norm initial, final = 0.761678 1.21918e-07 Force max component initial, final = 0.645478 3.12018e-08 Final line search alpha, max atom move = 1 3.12018e-08 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40444 | 0.40444 | 0.40444 | 0.0 | 86.54 Neigh | 0.014005 | 0.014005 | 0.014005 | 0.0 | 3.00 Comm | 0.012589 | 0.012589 | 0.012589 | 0.0 | 2.69 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 0.08 Other | | 0.03587 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1105430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105430 -524.77154 -524.77154 510.43684 265.1033 393.45006 872.75715 -524.77154 0 1105500 -524.77358 -524.77358 38.205516 19.816922 35.274077 59.525549 -524.77358 0 1105600 -524.77365 -524.77365 4.9487436 13.08633 1.9107124 -0.15081108 -524.77365 0 1105700 -524.77365 -524.77365 -0.70037975 -0.14471697 -0.13971322 -1.8167091 -524.77365 0 1105800 -524.77365 -524.77365 0.0013255603 -0.038777221 -0.022165758 0.064919659 -524.77365 0 1105900 -524.77365 -524.77365 -0.00074548281 -5.6688044e-05 0.00054612303 -0.0027258834 -524.77365 0 1106000 -524.77365 -524.77365 2.0330343e-06 5.7083622e-06 -1.4340906e-05 1.4731646e-05 -524.77365 0 1106100 -524.77365 -524.77365 5.0614362e-08 7.9467263e-07 1.4724235e-06 -2.115253e-06 -524.77365 0 1106114 -524.77365 -524.77365 -6.5299622e-07 -8.2441646e-07 -8.8665511e-07 -2.4791708e-07 -524.77365 0 Loop time of 0.608317 on 1 procs for 684 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.771535676 -524.773650463 -524.773650463 Force two-norm initial, final = 0.812969 1.12937e-09 Force max component initial, final = 0.692348 7.03601e-10 Final line search alpha, max atom move = 1 7.03601e-10 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49725 | 0.49725 | 0.49725 | 0.0 | 81.74 Neigh | 0.046029 | 0.046029 | 0.046029 | 0.0 | 7.57 Comm | 0.018255 | 0.018255 | 0.018255 | 0.0 | 3.00 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 0.08 Other | | 0.04619 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 118 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 : 1106114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106114 -524.72658 -524.72658 433.01823 205.49231 293.09242 800.46997 -524.72658 0 1106200 -524.7282 -524.7282 -21.259631 -23.089728 -42.740982 2.0518157 -524.7282 0 1106300 -524.72823 -524.72823 0.2160822 -0.27534076 0.3950956 0.52849177 -524.72823 0 1106400 -524.72823 -524.72823 0.53530362 0.7465307 0.029806269 0.8295739 -524.72823 0 1106500 -524.72823 -524.72823 -0.17277282 -0.23721583 -0.36215498 0.081052351 -524.72823 0 1106594 -524.72823 -524.72823 0.00010377718 0.00030829221 -0.00026226998 0.0002653093 -524.72823 0 Loop time of 0.414369 on 1 procs for 480 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 = -524.726583557 -524.728225967 -524.728225967 Force two-norm initial, final = 0.715299 8.63992e-07 Force max component initial, final = 0.635214 2.44703e-07 Final line search alpha, max atom move = 1 2.44703e-07 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35219 | 0.35219 | 0.35219 | 0.0 | 84.99 Neigh | 0.01772 | 0.01772 | 0.01772 | 0.0 | 4.28 Comm | 0.011796 | 0.011796 | 0.011796 | 0.0 | 2.85 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.09 Other | | 0.03225 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1106594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106594 -524.69482 -524.69482 292.34908 9.3534976 194.45377 673.23996 -524.69482 0 1106600 -524.69534 -524.69534 -7.4142066 -1.133623 -3.9776565 -17.13134 -524.69534 0 1106700 -524.69582 -524.69582 -5.253755 -11.033873 -2.990403 -1.7369885 -524.69582 0 1106800 -524.69583 -524.69583 1.7909227 2.1397994 0.49531096 2.7376578 -524.69583 0 1106900 -524.69583 -524.69583 -3.3019067 -5.560607 -2.4232091 -1.9219039 -524.69583 0 1107000 -524.69583 -524.69583 -0.0034515573 -0.0095583302 -0.016683356 0.015887015 -524.69583 0 1107100 -524.69583 -524.69583 -1.3631983e-05 1.3617953e-05 -6.8261878e-06 -4.7687713e-05 -524.69583 0 1107143 -524.69583 -524.69583 2.2235058e-07 -2.4115663e-06 1.8044004e-06 1.2742177e-06 -524.69583 0 Loop time of 0.473334 on 1 procs for 549 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.694824635 -524.695828062 -524.695828062 Force two-norm initial, final = 0.568178 6.31424e-09 Force max component initial, final = 0.534406 1.91469e-09 Final line search alpha, max atom move = 1 1.91469e-09 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39805 | 0.39805 | 0.39805 | 0.0 | 84.10 Neigh | 0.024788 | 0.024788 | 0.024788 | 0.0 | 5.24 Comm | 0.013552 | 0.013552 | 0.013552 | 0.0 | 2.86 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.08 Other | | 0.03648 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1107143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107143 -524.67306 -524.67306 200.52051 -79.700493 112.23369 569.02832 -524.67306 0 1107200 -524.67363 -524.67363 3.606511 -6.0444023 -20.682311 37.546247 -524.67363 0 1107300 -524.67365 -524.67365 0.79508653 0.69949518 0.63484902 1.0509154 -524.67365 0 1107400 -524.67366 -524.67366 0.063309739 -0.1328431 0.07330536 0.24946696 -524.67366 0 1107500 -524.67366 -524.67366 0.0007753239 -0.065089264 0.13006524 -0.06265 -524.67366 0 1107600 -524.67366 -524.67366 0.00059006122 0.010053564 -0.0049524964 -0.0033308835 -524.67366 0 1107602 -524.67366 -524.67366 -0.015855493 -0.037948892 -0.0044294322 -0.005188154 -524.67366 0 Loop time of 0.393447 on 1 procs for 459 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 = -524.673057752 -524.673655038 -524.673655038 Force two-norm initial, final = 0.470431 3.73813e-05 Force max component initial, final = 0.45178 3.01356e-05 Final line search alpha, max atom move = 1 3.01356e-05 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33329 | 0.33329 | 0.33329 | 0.0 | 84.71 Neigh | 0.017693 | 0.017693 | 0.017693 | 0.0 | 4.50 Comm | 0.01119 | 0.01119 | 0.01119 | 0.0 | 2.84 Output | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.01 Modify | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.09 Other | | 0.03088 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1107602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107602 -524.66144 -524.66144 200.14852 39.538357 45.69726 515.20996 -524.66144 0 1107700 -524.66185 -524.66185 2.1399448 2.6635902 2.8610207 0.89522343 -524.66185 0 1107800 -524.66186 -524.66186 1.3666491 4.3157655 -1.4209274 1.2051093 -524.66186 0 1107900 -524.66186 -524.66186 0.083976607 0.125787 0.013567811 0.11257501 -524.66186 0 1108000 -524.66186 -524.66186 0.022119987 0.065801464 0.06113099 -0.060572494 -524.66186 0 1108064 -524.66186 -524.66186 0.00011668041 0.00029335211 8.7289952e-05 -3.060082e-05 -524.66186 0 Loop time of 0.401749 on 1 procs for 462 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.661435734 -524.661856708 -524.661856708 Force two-norm initial, final = 0.414735 2.88908e-07 Force max component initial, final = 0.409115 2.3298e-07 Final line search alpha, max atom move = 1 2.3298e-07 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34048 | 0.34048 | 0.34048 | 0.0 | 84.75 Neigh | 0.018849 | 0.018849 | 0.018849 | 0.0 | 4.69 Comm | 0.011362 | 0.011362 | 0.011362 | 0.0 | 2.83 Output | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.01 Modify | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.09 Other | | 0.03065 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1108064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108064 -524.66038 -524.66038 196.16229 153.55011 -18.612964 453.54971 -524.66038 0 1108100 -524.66063 -524.66063 -1.8401378 -65.925402 39.735453 20.669535 -524.66063 0 1108200 -524.66068 -524.66068 -0.67534685 1.977362 -1.7086672 -2.2947354 -524.66068 0 1108300 -524.66068 -524.66068 1.9158857 3.3167635 1.429531 1.0013626 -524.66068 0 1108400 -524.66068 -524.66068 1.1272291 0.27349927 1.1973258 1.9108622 -524.66068 0 1108500 -524.66068 -524.66068 0.011329164 0.048705785 -0.023233749 0.0085154554 -524.66068 0 1108600 -524.66068 -524.66068 0.0053318491 0.018863916 -0.0059653274 0.0030969586 -524.66068 0 1108624 -524.66068 -524.66068 0.0014747116 0.0013184792 0.0007050236 0.0024006321 -524.66068 0 Loop time of 0.47842 on 1 procs for 560 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 = -524.660383265 -524.660680547 -524.660680547 Force two-norm initial, final = 0.382787 3.73962e-06 Force max component initial, final = 0.36021 1.90653e-06 Final line search alpha, max atom move = 1 1.90653e-06 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4114 | 0.4114 | 0.4114 | 0.0 | 85.99 Neigh | 0.016259 | 0.016259 | 0.016259 | 0.0 | 3.40 Comm | 0.013218 | 0.013218 | 0.013218 | 0.0 | 2.76 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.01 Modify | 0.00040245 | 0.00040245 | 0.00040245 | 0.0 | 0.08 Other | | 0.03708 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1108624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108624 -524.67008 -524.67008 93.336906 63.811312 -95.174693 311.3741 -524.67008 0 1108700 -524.67026 -524.67026 -3.8953141 -17.752336 15.731907 -9.6655136 -524.67026 0 1108800 -524.67026 -524.67026 0.30866335 0.5932119 -0.79233757 1.1251157 -524.67026 0 1108900 -524.67026 -524.67026 -0.12173253 -0.67145735 -0.23504494 0.54130469 -524.67026 0 1108974 -524.67026 -524.67026 0.054450732 0.0080805338 0.063384026 0.091887635 -524.67026 0 Loop time of 0.299206 on 1 procs for 350 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.670077062 -524.670263793 -524.670263793 Force two-norm initial, final = 0.270853 0.000109363 Force max component initial, final = 0.247331 7.29843e-05 Final line search alpha, max atom move = 1 7.29843e-05 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25731 | 0.25731 | 0.25731 | 0.0 | 86.00 Neigh | 0.010118 | 0.010118 | 0.010118 | 0.0 | 3.38 Comm | 0.008286 | 0.008286 | 0.008286 | 0.0 | 2.77 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.01 Modify | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.07 Other | | 0.02323 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1108974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108974 -524.69259 -524.69259 -75.331634 -133.6424 -183.872 91.519499 -524.69259 0 1109000 -524.6929 -524.6929 7.3383819 10.245138 3.9948023 7.7752053 -524.6929 0 1109100 -524.6929 -524.6929 0.11429877 0.20493698 0.3496597 -0.21170035 -524.6929 0 1109200 -524.6929 -524.6929 0.025851561 -0.032162814 0.070966102 0.038751395 -524.6929 0 1109300 -524.6929 -524.6929 -0.010468196 -0.0028488221 -0.030606818 0.0020510518 -524.6929 0 1109400 -524.6929 -524.6929 -8.4473343e-06 -3.2684691e-06 -1.1846597e-05 -1.0226937e-05 -524.6929 0 1109444 -524.6929 -524.6929 3.5707572e-06 3.9908915e-06 3.7736519e-06 2.9477281e-06 -524.6929 0 Loop time of 0.391023 on 1 procs for 470 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 = -524.692588459 -524.692904459 -524.692904459 Force two-norm initial, final = 0.220588 5.03356e-09 Force max component initial, final = 0.146063 3.17024e-09 Final line search alpha, max atom move = 1 3.17024e-09 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34463 | 0.34463 | 0.34463 | 0.0 | 88.14 Neigh | 0.0039618 | 0.0039618 | 0.0039618 | 0.0 | 1.01 Comm | 0.010472 | 0.010472 | 0.010472 | 0.0 | 2.68 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.09 Other | | 0.03155 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1109444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109444 -524.72915 -524.72915 -220.9736 -253.87488 -279.65605 -129.38985 -524.72915 0 1109500 -524.72983 -524.72983 -14.531073 -11.593241 -5.2066478 -26.793329 -524.72983 0 1109600 -524.72984 -524.72984 0.14311994 0.15045973 0.088786031 0.19011407 -524.72984 0 1109700 -524.72984 -524.72984 0.027426802 0.012998813 0.062660807 0.006620786 -524.72984 0 1109800 -524.72984 -524.72984 -4.5600837e-05 0.00018287646 -0.00025605257 -6.3626401e-05 -524.72984 0 1109804 -524.72984 -524.72984 0.01056738 0.010229044 0.010468468 0.01100463 -524.72984 0 Loop time of 0.31356 on 1 procs for 360 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 = -524.729149527 -524.729843483 -524.729843483 Force two-norm initial, final = 0.346466 1.45663e-05 Force max component initial, final = 0.222138 8.74012e-06 Final line search alpha, max atom move = 1 8.74012e-06 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26433 | 0.26433 | 0.26433 | 0.0 | 84.30 Neigh | 0.015705 | 0.015705 | 0.015705 | 0.0 | 5.01 Comm | 0.0089381 | 0.0089381 | 0.0089381 | 0.0 | 2.85 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.02 Modify | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.09 Other | | 0.02426 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1109804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109804 -524.77641 -524.77641 -209.681 -79.798391 -331.56661 -217.67799 -524.77641 0 1109900 -524.77719 -524.77719 -1.7592152 -1.0634142 -1.9669341 -2.2472975 -524.77719 0 1110000 -524.77719 -524.77719 0.034211681 0.089795835 0.27644617 -0.26360697 -524.77719 0 1110100 -524.77719 -524.77719 -0.0056792163 -0.0017410665 -0.009001266 -0.0062953164 -524.77719 0 1110103 -524.77719 -524.77719 -0.00078011566 -0.00067649843 -8.1462272e-06 -0.0016557023 -524.77719 0 Loop time of 0.259739 on 1 procs for 299 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.77640967 -524.777189588 -524.777189588 Force two-norm initial, final = 0.351507 2.85428e-06 Force max component initial, final = 0.263327 1.31483e-06 Final line search alpha, max atom move = 1 1.31483e-06 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22114 | 0.22114 | 0.22114 | 0.0 | 85.14 Neigh | 0.010876 | 0.010876 | 0.010876 | 0.0 | 4.19 Comm | 0.0072331 | 0.0072331 | 0.0072331 | 0.0 | 2.78 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.02 Modify | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.09 Other | | 0.0202 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1110103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110103 -524.82468 -524.82468 -120.48325 181.91812 -345.27547 -198.09239 -524.82468 0 1110200 -524.82525 -524.82525 -0.97402212 -1.2857981 -0.048139396 -1.5881289 -524.82525 0 1110300 -524.82525 -524.82525 -0.52215565 0.091395465 -0.61973306 -1.0381293 -524.82525 0 1110400 -524.82525 -524.82525 -0.24969956 -0.39881536 -0.24106293 -0.10922038 -524.82525 0 1110500 -524.82525 -524.82525 0.00064964376 -0.0010936084 0.0011701625 0.0018723772 -524.82525 0 1110600 -524.82525 -524.82525 7.6580427e-05 0.00010765328 6.351154e-05 5.8576465e-05 -524.82525 0 1110700 -524.82525 -524.82525 -6.8944088e-08 -3.3425356e-07 -2.7487624e-07 4.0229753e-07 -524.82525 0 1110736 -524.82525 -524.82525 -1.1783278e-09 5.0609112e-08 -1.4490139e-08 -3.9653956e-08 -524.82525 0 Loop time of 0.531357 on 1 procs for 633 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.824683402 -524.825252897 -524.825252897 Force two-norm initial, final = 0.367573 5.48191e-11 Force max component initial, final = 0.274169 4.01782e-11 Final line search alpha, max atom move = 1 4.01782e-11 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46386 | 0.46386 | 0.46386 | 0.0 | 87.30 Neigh | 0.010833 | 0.010833 | 0.010833 | 0.0 | 2.04 Comm | 0.014327 | 0.014327 | 0.014327 | 0.0 | 2.70 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.01 Modify | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.09 Other | | 0.04181 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1110736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110736 -524.86274 -524.86274 -47.790979 352.08583 -340.42485 -155.03391 -524.86274 0 1110800 -524.86305 -524.86305 -3.8641609 -8.626235 5.4723923 -8.4386398 -524.86305 0 1110900 -524.86305 -524.86305 -0.20573771 -0.35364474 0.30486607 -0.56843446 -524.86305 0 1111000 -524.86305 -524.86305 -0.042081726 -0.17583337 0.18749666 -0.13790848 -524.86305 0 1111100 -524.86305 -524.86305 0.0099238379 0.00070370764 0.020917628 0.0081501775 -524.86305 0 1111110 -524.86305 -524.86305 -0.0057249876 0.022799237 0.028238807 -0.068213006 -524.86305 0 Loop time of 0.31503 on 1 procs for 374 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 = -524.862741063 -524.863052646 -524.863052646 Force two-norm initial, final = 0.41623 6.74534e-05 Force max component initial, final = 0.279548 5.41606e-05 Final line search alpha, max atom move = 1 5.41606e-05 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27449 | 0.27449 | 0.27449 | 0.0 | 87.13 Neigh | 0.007036 | 0.007036 | 0.007036 | 0.0 | 2.23 Comm | 0.0085042 | 0.0085042 | 0.0085042 | 0.0 | 2.70 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.09 Other | | 0.02467 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 1111110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111110 -524.88048 -524.88048 -10.546774 405.93954 -319.11051 -118.46935 -524.88048 0 1111200 -524.8806 -524.8806 1.9013976 -1.6078818 4.5664032 2.7456715 -524.8806 0 1111300 -524.8806 -524.8806 0.21465065 0.029116532 0.37936053 0.23547489 -524.8806 0 1111400 -524.8806 -524.8806 0.14298078 0.092612069 0.25150116 0.084829113 -524.8806 0 1111500 -524.8806 -524.8806 -0.013527985 -0.013878812 -0.013083531 -0.013621612 -524.8806 0 1111562 -524.8806 -524.8806 1.5827676e-05 3.4914332e-05 4.3126773e-05 -3.0558077e-05 -524.8806 0 Loop time of 0.38439 on 1 procs for 452 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.880482439 -524.880598533 -524.880598533 Force two-norm initial, final = 0.422101 4.48156e-07 Force max component initial, final = 0.322292 9.7593e-08 Final line search alpha, max atom move = 1 9.7593e-08 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33448 | 0.33448 | 0.33448 | 0.0 | 87.02 Neigh | 0.0091572 | 0.0091572 | 0.0091572 | 0.0 | 2.38 Comm | 0.010347 | 0.010347 | 0.010347 | 0.0 | 2.69 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.00034666 | 0.00034666 | 0.00034666 | 0.0 | 0.09 Other | | 0.03001 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 1111562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111562 -524.87105 -524.87105 13.750401 383.17758 -275.85834 -66.06804 -524.87105 0 1111600 -524.87111 -524.87111 -1.7472013 -3.598805 -9.054086 7.4112871 -524.87111 0 1111700 -524.87111 -524.87111 -0.23358069 -0.081099246 -0.605086 -0.014556831 -524.87111 0 1111800 -524.87111 -524.87111 -0.16970552 -0.024282935 -0.48902059 0.0041869725 -524.87111 0 1111900 -524.87111 -524.87111 -0.0050073112 0.0011150847 -0.0089744128 -0.0071626053 -524.87111 0 1112000 -524.87111 -524.87111 -6.9670385e-06 -5.7461071e-05 -1.9826558e-06 3.8542611e-05 -524.87111 0 1112057 -524.87111 -524.87111 8.8937776e-07 1.4428502e-06 2.2365953e-06 -1.0113123e-06 -524.87111 0 Loop time of 0.411371 on 1 procs for 495 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 = -524.871051096 -524.871113762 -524.871113762 Force two-norm initial, final = 0.3794 2.26775e-09 Force max component initial, final = 0.304214 1.77595e-09 Final line search alpha, max atom move = 1 1.77595e-09 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36444 | 0.36444 | 0.36444 | 0.0 | 88.59 Neigh | 0.003058 | 0.003058 | 0.003058 | 0.0 | 0.74 Comm | 0.010866 | 0.010866 | 0.010866 | 0.0 | 2.64 Output | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.01 Modify | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.09 Other | | 0.03259 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1112057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112057 -524.83163 -524.83163 82.719454 350.1637 -201.47004 99.464696 -524.83163 0 1112100 -524.83199 -524.83199 -1.6862056 -4.0247059 1.4919373 -2.5258483 -524.83199 0 1112200 -524.83199 -524.83199 0.32159434 1.0439851 -0.21240686 0.13320482 -524.83199 0 1112300 -524.83199 -524.83199 0.20179545 0.3004995 -0.16523418 0.47012102 -524.83199 0 1112400 -524.83199 -524.83199 0.12215786 0.012413145 0.05245822 0.30160222 -524.83199 0 1112486 -524.83199 -524.83199 0.00015020546 0.00039961876 -0.0011243917 0.0011753893 -524.83199 0 Loop time of 0.363446 on 1 procs for 429 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 = -524.831632676 -524.831992164 -524.831992164 Force two-norm initial, final = 0.344767 2.4966e-06 Force max component initial, final = 0.278005 9.33204e-07 Final line search alpha, max atom move = 1 9.33204e-07 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31792 | 0.31792 | 0.31792 | 0.0 | 87.47 Neigh | 0.0069613 | 0.0069613 | 0.0069613 | 0.0 | 1.92 Comm | 0.0097728 | 0.0097728 | 0.0097728 | 0.0 | 2.69 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.01 Modify | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.09 Other | | 0.02842 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 1112486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112486 -524.76304 -524.76304 182.55842 316.61808 -104.12593 335.18311 -524.76304 0 1112500 -524.76418 -524.76418 163.20833 282.08706 236.6325 -29.094572 -524.76418 0 1112600 -524.76435 -524.76435 3.2684065 9.4310478 2.8870741 -2.5129023 -524.76435 0 1112700 -524.76435 -524.76435 -0.52433997 -1.6900138 0.96845636 -0.85146252 -524.76435 0 1112800 -524.76435 -524.76435 -0.58026088 -1.062686 -1.3278875 0.64979087 -524.76435 0 1112900 -524.76435 -524.76435 -0.079951106 0.098058558 -0.16897747 -0.16893441 -524.76435 0 1113000 -524.76435 -524.76435 -0.0035949749 -0.0021360172 -0.0066146912 -0.0020342164 -524.76435 0 1113012 -524.76435 -524.76435 -0.0012207042 -0.0013848112 -0.0012473919 -0.0010299094 -524.76435 0 Loop time of 0.454896 on 1 procs for 526 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 = -524.763044279 -524.76435366 -524.76435366 Force two-norm initial, final = 0.416079 2.12415e-06 Force max component initial, final = 0.266132 1.09963e-06 Final line search alpha, max atom move = 1 1.09963e-06 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38884 | 0.38884 | 0.38884 | 0.0 | 85.48 Neigh | 0.017556 | 0.017556 | 0.017556 | 0.0 | 3.86 Comm | 0.012716 | 0.012716 | 0.012716 | 0.0 | 2.80 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00035572 | 0.00035572 | 0.00035572 | 0.0 | 0.08 Other | | 0.03535 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 45 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 : 1113012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113012 -524.67018 -524.67018 262.67458 254.278 -19.337561 553.08331 -524.67018 0 1113100 -524.67288 -524.67288 3.7713134 4.3191052 4.5522499 2.4425851 -524.67288 0 1113200 -524.67291 -524.67291 0.51007454 -1.292408 -0.60167544 3.4243071 -524.67291 0 1113300 -524.67291 -524.67291 1.2465081 1.4982495 -0.022892079 2.264167 -524.67291 0 1113400 -524.67291 -524.67291 -1.2862754 -1.8010268 -0.1241989 -1.9336006 -524.67291 0 1113500 -524.67291 -524.67291 0.046150854 0.053524624 0.025093796 0.059834141 -524.67291 0 1113553 -524.67291 -524.67291 -0.0023580209 -0.0026784963 -0.0011658091 -0.0032297573 -524.67291 0 Loop time of 0.47532 on 1 procs for 541 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 = -524.670180402 -524.672911458 -524.672911458 Force two-norm initial, final = 0.545554 3.63013e-06 Force max component initial, final = 0.439221 2.5649e-06 Final line search alpha, max atom move = 1 2.5649e-06 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40159 | 0.40159 | 0.40159 | 0.0 | 84.49 Neigh | 0.023235 | 0.023235 | 0.023235 | 0.0 | 4.89 Comm | 0.013482 | 0.013482 | 0.013482 | 0.0 | 2.84 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.08 Other | | 0.03656 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1113553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113553 -524.55944 -524.55944 270.85591 104.70063 -0.5048794 708.37199 -524.55944 0 1113600 -524.56334 -524.56334 -23.509411 -37.201243 -13.819058 -19.507932 -524.56334 0 1113700 -524.56344 -524.56344 -0.72050698 -13.939186 11.751976 0.025688804 -524.56344 0 1113800 -524.56344 -524.56344 -0.66228224 -1.62034 -2.2330908 1.8665841 -524.56344 0 1113900 -524.56344 -524.56344 -0.9282715 -0.41779498 -0.1502509 -2.2167686 -524.56344 0 1114000 -524.56344 -524.56344 -0.0093160837 0.0067880717 -0.021626116 -0.013110206 -524.56344 0 1114100 -524.56344 -524.56344 -0.00039408056 -8.8795618e-05 -0.00097201714 -0.00012142893 -524.56344 0 1114122 -524.56344 -524.56344 -4.7054365e-05 0.00051694669 -0.00039419858 -0.00026391122 -524.56344 0 Loop time of 0.499705 on 1 procs for 569 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.559438536 -524.563440405 -524.563440405 Force two-norm initial, final = 0.644098 6.51139e-07 Force max component initial, final = 0.562693 4.10779e-07 Final line search alpha, max atom move = 1 4.10779e-07 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42031 | 0.42031 | 0.42031 | 0.0 | 84.11 Neigh | 0.026943 | 0.026943 | 0.026943 | 0.0 | 5.39 Comm | 0.014196 | 0.014196 | 0.014196 | 0.0 | 2.84 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.08 Other | | 0.03777 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1114122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114122 -524.43681 -524.43681 307.22883 19.20555 48.013538 854.4674 -524.43681 0 1114200 -524.44192 -524.44192 3.9712203 -4.0513567 14.828701 1.1363169 -524.44192 0 1114300 -524.44199 -524.44199 -0.64336703 0.19095731 -3.5987706 1.4777122 -524.44199 0 1114400 -524.44199 -524.44199 0.066057602 0.48146284 -0.34069765 0.05740762 -524.44199 0 1114500 -524.44199 -524.44199 0.036941039 0.05881951 0.011091264 0.040912344 -524.44199 0 1114507 -524.44199 -524.44199 -0.0014813569 -0.0023993306 -0.0027683383 0.00072359829 -524.44199 0 Loop time of 0.354391 on 1 procs for 385 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 = -524.436806741 -524.441989167 -524.441989167 Force two-norm initial, final = 0.7607 6.23677e-06 Force max component initial, final = 0.678955 2.20036e-06 Final line search alpha, max atom move = 1 2.20036e-06 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28468 | 0.28468 | 0.28468 | 0.0 | 80.33 Neigh | 0.033055 | 0.033055 | 0.033055 | 0.0 | 9.33 Comm | 0.010701 | 0.010701 | 0.010701 | 0.0 | 3.02 Output | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.01 Modify | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.08 Other | | 0.02562 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1114507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114507 -524.31102 -524.31102 353.63918 -12.5175 109.6895 963.74555 -524.31102 0 1114600 -524.31729 -524.31729 -4.7319876 -8.0880488 -4.8834837 -1.2244302 -524.31729 0 1114700 -524.31731 -524.31731 -0.21216892 4.3228249 0.60117423 -5.5605059 -524.31731 0 1114800 -524.31731 -524.31731 -2.1125482 -0.98864617 -3.6766533 -1.6723452 -524.31731 0 1114900 -524.31731 -524.31731 0.20357474 0.16059043 0.26363627 0.18649752 -524.31731 0 1114932 -524.31731 -524.31731 -0.052968122 -0.080373673 -0.053079126 -0.025451565 -524.31731 0 Loop time of 0.387079 on 1 procs for 425 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 = -524.311022618 -524.317307325 -524.317307325 Force two-norm initial, final = 0.852108 8.38295e-05 Force max component initial, final = 0.766053 6.39217e-05 Final line search alpha, max atom move = 1 6.39217e-05 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31698 | 0.31698 | 0.31698 | 0.0 | 81.89 Neigh | 0.029557 | 0.029557 | 0.029557 | 0.0 | 7.64 Comm | 0.011496 | 0.011496 | 0.011496 | 0.0 | 2.97 Output | 4.9591e-05 | 4.9591e-05 | 4.9591e-05 | 0.0 | 0.01 Modify | 0.00032234 | 0.00032234 | 0.00032234 | 0.0 | 0.08 Other | | 0.02868 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 Neighbor list builds = 77 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 : 1114932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114932 -524.18838 -524.18838 271.48306 -194.75504 67.861079 941.34313 -524.18838 0 1115000 -524.19398 -524.19398 -6.8462766 4.6368969 -5.4670083 -19.708718 -524.19398 0 1115100 -524.19409 -524.19409 -5.3325801 -3.1245456 -10.020029 -2.8531654 -524.19409 0 1115200 -524.19409 -524.19409 0.34462725 0.16475595 0.77030343 0.098822368 -524.19409 0 1115300 -524.19409 -524.19409 -0.050366134 -0.0090232297 -0.01695253 -0.12512264 -524.19409 0 1115400 -524.19409 -524.19409 -0.0080758375 -0.021031396 -0.028823295 0.025627179 -524.19409 0 1115500 -524.19409 -524.19409 3.9294056e-05 0.00033560863 -0.0004441624 0.00022643593 -524.19409 0 1115533 -524.19409 -524.19409 1.1189956e-05 -0.00063911692 0.00032435064 0.00034833615 -524.19409 0 Loop time of 0.550543 on 1 procs for 601 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 = -524.188382641 -524.194094972 -524.194094972 Force two-norm initial, final = 0.840707 6.3854e-07 Force max component initial, final = 0.74859 5.08518e-07 Final line search alpha, max atom move = 1 5.08518e-07 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44624 | 0.44624 | 0.44624 | 0.0 | 81.05 Neigh | 0.047581 | 0.047581 | 0.047581 | 0.0 | 8.64 Comm | 0.016309 | 0.016309 | 0.016309 | 0.0 | 2.96 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.01 Modify | 0.00043321 | 0.00043321 | 0.00043321 | 0.0 | 0.08 Other | | 0.03992 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 123 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 : 1115533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115533 -524.06911 -524.06911 217.64656 -264.30838 24.45093 892.79712 -524.06911 0 1115600 -524.07399 -524.07399 12.198609 12.359186 11.607475 12.629167 -524.07399 0 1115700 -524.07421 -524.07421 1.647248 3.3293197 1.2305155 0.38190879 -524.07421 0 1115800 -524.07421 -524.07421 0.86330395 1.5539847 1.6019839 -0.56605675 -524.07421 0 1115900 -524.07421 -524.07421 0.048006157 -0.10833947 0.22977031 0.022587638 -524.07421 0 1116000 -524.07421 -524.07421 0.029003265 0.037342095 0.094514215 -0.044846514 -524.07421 0 1116100 -524.07421 -524.07421 0.024443332 -0.012879664 0.039843627 0.046366031 -524.07421 0 1116116 -524.07421 -524.07421 0.031373653 -0.0021661986 0.041059251 0.055227907 -524.07421 0 Loop time of 0.519029 on 1 procs for 583 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.069109026 -524.074208646 -524.074208646 Force two-norm initial, final = 0.808125 5.61099e-05 Force max component initial, final = 0.710255 4.39322e-05 Final line search alpha, max atom move = 1 4.39322e-05 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43294 | 0.43294 | 0.43294 | 0.0 | 83.41 Neigh | 0.031789 | 0.031789 | 0.031789 | 0.0 | 6.12 Comm | 0.014904 | 0.014904 | 0.014904 | 0.0 | 2.87 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.08 Other | | 0.0389 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1116116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116116 -523.95744 -523.95744 219.24994 -205.90447 18.830342 844.82393 -523.95744 0 1116200 -523.96189 -523.96189 24.996596 13.969628 59.399114 1.6210467 -523.96189 0 1116300 -523.96195 -523.96195 3.9625475 0.7812763 0.68111695 10.425249 -523.96195 0 1116400 -523.96195 -523.96195 1.099491 0.03778085 1.0767747 2.1839174 -523.96195 0 1116500 -523.96195 -523.96195 -0.28269115 -0.28685925 -0.21140171 -0.34981249 -523.96195 0 1116600 -523.96195 -523.96195 -0.0081935615 -0.0041839501 -0.0043831909 -0.016013543 -523.96195 0 1116669 -523.96195 -523.96195 0.0024445611 -0.0038945704 0.0056292005 0.0055990531 -523.96195 0 Loop time of 0.507566 on 1 procs for 553 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.957443678 -523.961952932 -523.961952932 Force two-norm initial, final = 0.7535 7.66092e-06 Force max component initial, final = 0.67233 4.48128e-06 Final line search alpha, max atom move = 1 4.48128e-06 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41013 | 0.41013 | 0.41013 | 0.0 | 80.80 Neigh | 0.04497 | 0.04497 | 0.04497 | 0.0 | 8.86 Comm | 0.015163 | 0.015163 | 0.015163 | 0.0 | 2.99 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.01 Modify | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.07 Other | | 0.03687 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 116 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1116669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116669 -523.85809 -523.85809 250.94494 -87.351145 51.060927 789.12504 -523.85809 0 1116700 -523.86152 -523.86152 133.16829 236.59428 38.838948 124.07163 -523.86152 0 1116800 -523.86201 -523.86201 -7.4622678 0.4781922 -16.967738 -5.8972574 -523.86201 0 1116900 -523.86202 -523.86202 -2.6325274 -0.32207132 3.5719368 -11.147448 -523.86202 0 1117000 -523.86202 -523.86202 2.27098 0.57766976 2.7107698 3.5245005 -523.86202 0 1117100 -523.86202 -523.86202 0.31296825 0.41892123 -0.089230075 0.60921361 -523.86202 0 1117200 -523.86202 -523.86202 0.3110749 0.5578021 0.12537757 0.25004503 -523.86202 0 1117300 -523.86202 -523.86202 0.11509953 0.34791476 -0.011055445 0.0084392723 -523.86202 0 1117366 -523.86202 -523.86202 0.047031122 0.094045037 0.011707624 0.035340707 -523.86202 0 Loop time of 0.636141 on 1 procs for 697 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.85808551 -523.862018034 -523.862018034 Force two-norm initial, final = 0.688502 8.77123e-05 Force max component initial, final = 0.628231 7.49038e-05 Final line search alpha, max atom move = 1 7.49038e-05 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51771 | 0.51771 | 0.51771 | 0.0 | 81.38 Neigh | 0.030602 | 0.030602 | 0.030602 | 0.0 | 4.81 Comm | 0.017362 | 0.017362 | 0.017362 | 0.0 | 2.73 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 0.08 Other | | 0.06985 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1117366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117366 -523.77586 -523.77586 307.31596 97.809463 91.357028 732.7814 -523.77586 0 1117400 -523.77885 -523.77885 -0.62160777 -6.564888 -17.797942 22.498007 -523.77885 0 1117500 -523.77927 -523.77927 8.3263806 14.357568 9.2588624 1.3627114 -523.77927 0 1117600 -523.77927 -523.77927 -2.6291098 -7.3458615 -0.27527353 -0.26619452 -523.77927 0 1117700 -523.77927 -523.77927 -1.2403702 -1.1497397 2.1274307 -4.6988016 -523.77927 0 1117800 -523.77927 -523.77927 -0.00027948771 -0.012735075 0.05839521 -0.046498598 -523.77927 0 1117900 -523.77927 -523.77927 -0.0041501135 0.0078483371 0.0012075121 -0.02150619 -523.77927 0 1117946 -523.77927 -523.77927 -0.00015813088 -0.0035286609 -0.00020726766 0.0032615359 -523.77927 0 Loop time of 0.51618 on 1 procs for 580 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.77586247 -523.779274073 -523.779274073 Force two-norm initial, final = 0.640035 4.3457e-06 Force max component initial, final = 0.583605 2.81149e-06 Final line search alpha, max atom move = 1 2.81149e-06 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43096 | 0.43096 | 0.43096 | 0.0 | 83.49 Neigh | 0.030818 | 0.030818 | 0.030818 | 0.0 | 5.97 Comm | 0.014802 | 0.014802 | 0.014802 | 0.0 | 2.87 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.01 Modify | 0.00044441 | 0.00044441 | 0.00044441 | 0.0 | 0.09 Other | | 0.03908 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1117946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117946 -523.71548 -523.71548 368.98417 307.19592 128.25604 671.50054 -523.71548 0 1118000 -523.71819 -523.71819 74.115315 114.9326 75.126184 32.287162 -523.71819 0 1118100 -523.71837 -523.71837 4.3090205 -1.6226164 9.6000828 4.949595 -523.71837 0 1118200 -523.71838 -523.71838 0.54824149 0.26941647 1.8315292 -0.45622123 -523.71838 0 1118300 -523.71838 -523.71838 -0.084311729 -0.094786416 -0.084490781 -0.073657991 -523.71838 0 1118400 -523.71838 -523.71838 -2.5766174e-05 -1.2044816e-05 -3.2907669e-05 -3.2346036e-05 -523.71838 0 1118500 -523.71838 -523.71838 -1.0878176e-06 -1.3025431e-06 -1.2951315e-06 -6.6577821e-07 -523.71838 0 1118597 -523.71838 -523.71838 -1.146162e-09 -2.2484887e-09 -3.9874385e-09 2.7974411e-09 -523.71838 0 Loop time of 0.579377 on 1 procs for 651 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.71548164 -523.718377153 -523.718377153 Force two-norm initial, final = 0.632027 8.26375e-12 Force max component initial, final = 0.535036 3.17865e-12 Final line search alpha, max atom move = 1 3.17865e-12 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48465 | 0.48465 | 0.48465 | 0.0 | 83.65 Neigh | 0.033954 | 0.033954 | 0.033954 | 0.0 | 5.86 Comm | 0.016634 | 0.016634 | 0.016634 | 0.0 | 2.87 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.09 Other | | 0.04355 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 85 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1118597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118597 -523.67896 -523.67896 331.5586 306.09807 150.04395 538.53379 -523.67896 0 1118600 -523.67927 -523.67927 647.9276 293.73099 636.45725 1013.5946 -523.67927 0 1118700 -523.68079 -523.68079 -15.446378 -37.36896 -6.4585201 -2.5116541 -523.68079 0 1118800 -523.68081 -523.68081 5.251615 2.2414748 6.2673927 7.2459774 -523.68081 0 1118900 -523.68081 -523.68081 -0.48723251 -0.87614674 -1.9154953 1.3299445 -523.68081 0 1119000 -523.68081 -523.68081 -0.017000112 -0.041550956 -0.032782257 0.023332876 -523.68081 0 1119100 -523.68081 -523.68081 -0.0010947342 -0.0037482146 -0.00048517462 0.00094918655 -523.68081 0 1119162 -523.68081 -523.68081 -0.00029368719 -0.00042554646 -0.00023032501 -0.0002251901 -523.68081 0 Loop time of 0.498274 on 1 procs for 565 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 = -523.678955994 -523.6808105 -523.6808105 Force two-norm initial, final = 0.531077 4.34136e-07 Force max component initial, final = 0.429303 3.39352e-07 Final line search alpha, max atom move = 1 3.39352e-07 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41913 | 0.41913 | 0.41913 | 0.0 | 84.12 Neigh | 0.027113 | 0.027113 | 0.027113 | 0.0 | 5.44 Comm | 0.013971 | 0.013971 | 0.013971 | 0.0 | 2.80 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.02 Modify | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.08 Other | | 0.03757 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 Neighbor list builds = 70 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1119162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119162 -523.66054 -523.66054 167.48158 52.622772 129.74999 320.07198 -523.66054 0 1119200 -523.66108 -523.66108 20.305573 0.93047494 45.635093 14.351151 -523.66108 0 1119300 -523.66116 -523.66116 10.143978 6.8698211 18.934361 4.6277531 -523.66116 0 1119400 -523.66117 -523.66117 -1.5291417 -0.20595869 -4.3681927 -0.013273644 -523.66117 0 1119500 -523.66117 -523.66117 -1.4904291 -3.5142649 -2.3927569 1.4357344 -523.66117 0 1119600 -523.66117 -523.66117 -0.095521649 -0.053709865 -0.09714637 -0.13570871 -523.66117 0 1119700 -523.66117 -523.66117 -0.0010443955 -0.003752395 0.0020078966 -0.0013886883 -523.66117 0 1119800 -523.66117 -523.66117 -0.00045060375 -0.00023644649 -0.00024129211 -0.00087407265 -523.66117 0 1119900 -523.66117 -523.66117 -0.00038073377 -0.00040876288 -0.00041288313 -0.00032055531 -523.66117 0 1119950 -523.66117 -523.66117 -5.5239133e-08 -2.0893632e-07 6.0320889e-08 -1.7101965e-08 -523.66117 0 Loop time of 0.687952 on 1 procs for 788 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.66053751 -523.661168275 -523.661168275 Force two-norm initial, final = 0.290803 1.09405e-09 Force max component initial, final = 0.255263 2.51304e-10 Final line search alpha, max atom move = 1 2.51304e-10 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58233 | 0.58233 | 0.58233 | 0.0 | 84.65 Neigh | 0.033448 | 0.033448 | 0.033448 | 0.0 | 4.86 Comm | 0.019377 | 0.019377 | 0.019377 | 0.0 | 2.82 Output | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.01 Modify | 0.00055146 | 0.00055146 | 0.00055146 | 0.0 | 0.08 Other | | 0.05215 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 86 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1119950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119950 -523.6555 -523.6555 70.973682 35.254228 34.391334 143.27548 -523.6555 0 1120000 -523.65559 -523.65559 -1.2559763 1.389144 -1.6764766 -3.4805963 -523.65559 0 1120100 -523.6556 -523.6556 0.22405852 0.20802169 0.30026775 0.16388611 -523.6556 0 1120200 -523.6556 -523.6556 0.053517855 0.030366989 0.083639371 0.046547205 -523.6556 0 1120217 -523.6556 -523.6556 0.0097301915 0.045816524 -0.020691569 0.0040656203 -523.6556 0 Loop time of 0.226678 on 1 procs for 267 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 = -523.655497161 -523.655596704 -523.655596704 Force two-norm initial, final = 0.124061 4.12485e-05 Force max component initial, final = 0.114293 3.65524e-05 Final line search alpha, max atom move = 1 3.65524e-05 Iterations, force evaluations = 267 534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19547 | 0.19547 | 0.19547 | 0.0 | 86.23 Neigh | 0.0069897 | 0.0069897 | 0.0069897 | 0.0 | 3.08 Comm | 0.0062819 | 0.0062819 | 0.0062819 | 0.0 | 2.77 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.01 Modify | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.08 Other | | 0.01772 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120217 -523.66337 -523.66337 -49.691075 27.793432 -103.02385 -73.842803 -523.66337 0 1120300 -523.66343 -523.66343 -1.5981245 -6.8643978 6.8631395 -4.7931151 -523.66343 0 1120400 -523.66343 -523.66343 -1.6891768 -2.9733593 -0.89354692 -1.2006242 -523.66343 0 1120500 -523.66343 -523.66343 -1.2159489 -0.46967389 -1.6788966 -1.499276 -523.66343 0 1120600 -523.66343 -523.66343 -0.069702556 -0.5792217 0.30422154 0.065892495 -523.66343 0 1120673 -523.66343 -523.66343 0.051891483 0.0088274055 0.063320712 0.083526331 -523.66343 0 Loop time of 0.380322 on 1 procs for 456 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.663367995 -523.663433523 -523.663433523 Force two-norm initial, final = 0.107804 9.6183e-05 Force max component initial, final = 0.0821927 6.66364e-05 Final line search alpha, max atom move = 1 6.66364e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33329 | 0.33329 | 0.33329 | 0.0 | 87.63 Neigh | 0.0062239 | 0.0062239 | 0.0062239 | 0.0 | 1.64 Comm | 0.0103 | 0.0103 | 0.0103 | 0.0 | 2.71 Output | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.01 Modify | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.09 Other | | 0.03011 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120673 -523.68462 -523.68462 -166.6176 -6.7312914 -182.93905 -310.18247 -523.68462 0 1120700 -523.68512 -523.68512 -11.489635 -75.335223 -18.445695 59.312014 -523.68512 0 1120800 -523.68529 -523.68529 2.1794416 -1.2325454 6.7569285 1.0139416 -523.68529 0 1120900 -523.68529 -523.68529 -2.3186378 -1.6959608 -3.4981097 -1.7618431 -523.68529 0 1121000 -523.68529 -523.68529 -0.045041114 -0.92910622 0.45225249 0.34173039 -523.68529 0 1121100 -523.68529 -523.68529 0.013822643 -0.09446849 0.074848444 0.061087976 -523.68529 0 1121185 -523.68529 -523.68529 -0.01188468 -0.0056378124 -0.01098458 -0.019031646 -523.68529 0 Loop time of 0.453755 on 1 procs for 512 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 = -523.684615707 -523.685292771 -523.685292771 Force two-norm initial, final = 0.299985 1.8609e-05 Force max component initial, final = 0.247445 1.51818e-05 Final line search alpha, max atom move = 1 1.51818e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37412 | 0.37412 | 0.37412 | 0.0 | 82.45 Neigh | 0.031806 | 0.031806 | 0.031806 | 0.0 | 7.01 Comm | 0.013285 | 0.013285 | 0.013285 | 0.0 | 2.93 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.08 Other | | 0.0341 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 82 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1121185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121185 -523.72368 -523.72368 -362.95771 -271.08752 -202.12724 -615.65836 -523.72368 0 1121200 -523.72518 -523.72518 -30.435122 45.195176 -23.861635 -112.63891 -523.72518 0 1121300 -523.72594 -523.72594 -4.3298561 -6.5386562 5.5750362 -12.025948 -523.72594 0 1121400 -523.72595 -523.72595 -0.78858876 1.3819447 -3.4786847 -0.26902627 -523.72595 0 1121500 -523.72595 -523.72595 -0.12254433 3.2257939 -2.9438368 -0.64959014 -523.72595 0 1121600 -523.72595 -523.72595 0.037481961 -0.10366979 0.12691586 0.089199812 -523.72595 0 1121673 -523.72595 -523.72595 0.0020337837 -0.0040381051 0.0040706011 0.0060688551 -523.72595 0 Loop time of 0.438035 on 1 procs for 488 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 = -523.723678318 -523.725952031 -523.725952031 Force two-norm initial, final = 0.582167 6.93511e-06 Force max component initial, final = 0.491007 4.83962e-06 Final line search alpha, max atom move = 1 4.83962e-06 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35791 | 0.35791 | 0.35791 | 0.0 | 81.71 Neigh | 0.033571 | 0.033571 | 0.033571 | 0.0 | 7.66 Comm | 0.013129 | 0.013129 | 0.013129 | 0.0 | 3.00 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.01 Modify | 0.00034666 | 0.00034666 | 0.00034666 | 0.0 | 0.08 Other | | 0.03301 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1121673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121673 -523.78712 -523.78712 -427.31491 -282.78425 -182.7775 -816.383 -523.78712 0 1121700 -523.78992 -523.78992 -210.53684 -159.14126 -51.008448 -421.46081 -523.78992 0 1121800 -523.79066 -523.79066 -11.689396 -10.229084 7.9193158 -32.75842 -523.79066 0 1121900 -523.79067 -523.79067 1.5343146 0.65739718 3.585187 0.36035965 -523.79067 0 1122000 -523.79067 -523.79067 -1.1610254 -0.96662272 -1.9066291 -0.60982431 -523.79067 0 1122100 -523.79067 -523.79067 -0.64585479 -1.041679 -0.27030761 -0.62557774 -523.79067 0 1122200 -523.79067 -523.79067 -0.046979715 -0.052698737 -0.040977053 -0.047263354 -523.79067 0 1122300 -523.79067 -523.79067 -0.016433758 0.012192706 -0.038490435 -0.023003545 -523.79067 0 1122400 -523.79067 -523.79067 -0.0065435075 0.031554089 0.043178831 -0.094363442 -523.79067 0 1122500 -523.79067 -523.79067 -0.00035499367 -0.0013715218 0.0009298041 -0.00062326334 -523.79067 0 Loop time of 0.726356 on 1 procs for 827 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.787117559 -523.790672867 -523.790672867 Force two-norm initial, final = 0.73493 4.04492e-06 Force max component initial, final = 0.650774 1.09278e-06 Final line search alpha, max atom move = 1 1.09278e-06 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60518 | 0.60518 | 0.60518 | 0.0 | 83.32 Neigh | 0.043712 | 0.043712 | 0.043712 | 0.0 | 6.02 Comm | 0.021158 | 0.021158 | 0.021158 | 0.0 | 2.91 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.01 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.08 Other | | 0.05562 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 112 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1122500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122500 -523.8733 -523.8733 -389.49787 -88.345849 -145.68699 -934.46077 -523.8733 0 1122600 -523.87745 -523.87745 -21.453696 48.424312 -71.667872 -41.117529 -523.87745 0 1122700 -523.87751 -523.87751 0.55353403 -0.67332683 1.2524077 1.0815213 -523.87751 0 1122800 -523.87752 -523.87752 -0.11777337 -0.15520942 0.12317772 -0.32128842 -523.87752 0 1122900 -523.87752 -523.87752 0.011008295 -0.0053764115 -0.045578434 0.08397973 -523.87752 0 1122942 -523.87752 -523.87752 -0.0079244247 -0.0092219631 -0.0076508308 -0.0069004801 -523.87752 0 Loop time of 0.407053 on 1 procs for 442 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.873300112 -523.877515848 -523.877515848 Force two-norm initial, final = 0.795448 1.39067e-05 Force max component initial, final = 0.7445 7.34363e-06 Final line search alpha, max atom move = 1 7.34363e-06 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32436 | 0.32436 | 0.32436 | 0.0 | 79.69 Neigh | 0.040287 | 0.040287 | 0.040287 | 0.0 | 9.90 Comm | 0.012424 | 0.012424 | 0.012424 | 0.0 | 3.05 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.01 Modify | 0.0003283 | 0.0003283 | 0.0003283 | 0.0 | 0.08 Other | | 0.0296 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 102 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 : 1122942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122942 -523.97689 -523.97689 -360.71728 76.959907 -104.84768 -1054.2641 -523.97689 0 1123000 -523.98156 -523.98156 -53.087872 -168.43828 52.453931 -43.279264 -523.98156 0 1123100 -523.98179 -523.98179 -6.0826014 1.6802273 -9.0567372 -10.871294 -523.98179 0 1123200 -523.98179 -523.98179 8.7481112 2.3839075 10.868426 12.992 -523.98179 0 1123300 -523.9818 -523.9818 -0.26084176 0.11144931 0.055382231 -0.94935681 -523.9818 0 1123400 -523.9818 -523.9818 0.021172961 -0.015088761 -0.099182676 0.17779032 -523.9818 0 1123493 -523.9818 -523.9818 -0.038938591 0.013401175 -0.064220181 -0.065996768 -523.9818 0 Loop time of 0.49762 on 1 procs for 551 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.976885291 -523.981795492 -523.981795492 Force two-norm initial, final = 0.889854 8.05875e-05 Force max component initial, final = 0.839545 5.25574e-05 Final line search alpha, max atom move = 1 5.25574e-05 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40447 | 0.40447 | 0.40447 | 0.0 | 81.28 Neigh | 0.041138 | 0.041138 | 0.041138 | 0.0 | 8.27 Comm | 0.01486 | 0.01486 | 0.01486 | 0.0 | 2.99 Output | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.01 Modify | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.08 Other | | 0.03671 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 106 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1123493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123493 -524.09291 -524.09291 -359.57405 171.71606 -70.559488 -1179.8787 -524.09291 0 1123500 -524.09648 -524.09648 188.05726 24.243013 127.47294 412.45584 -524.09648 0 1123600 -524.0986 -524.0986 -2.269482 -3.6426514 -1.0410872 -2.1247075 -524.0986 0 1123700 -524.09862 -524.09862 1.3584347 0.67864953 0.64113331 2.7555213 -524.09862 0 1123800 -524.09862 -524.09862 -0.67077055 -0.27483078 -0.48289441 -1.2545865 -524.09862 0 1123900 -524.09862 -524.09862 -0.021347217 0.010344796 -0.14631676 0.071930319 -524.09862 0 1123935 -524.09862 -524.09862 0.0042537569 0.0028832829 -0.010431082 0.02030907 -524.09862 0 Loop time of 0.403774 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 = -524.092913226 -524.098619046 -524.098619046 Force two-norm initial, final = 0.998753 4.07441e-05 Force max component initial, final = 0.939169 1.61671e-05 Final line search alpha, max atom move = 1 1.61671e-05 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32516 | 0.32516 | 0.32516 | 0.0 | 80.53 Neigh | 0.036426 | 0.036426 | 0.036426 | 0.0 | 9.02 Comm | 0.012279 | 0.012279 | 0.012279 | 0.0 | 3.04 Output | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.01 Modify | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.09 Other | | 0.02949 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 94 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1123935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123935 -524.21665 -524.21665 -390.54056 202.74195 -74.260231 -1300.1034 -524.21665 0 1124000 -524.22296 -524.22296 47.944138 -16.50741 59.333421 101.0064 -524.22296 0 1124100 -524.22325 -524.22325 -4.51033 -6.2805228 -11.631073 4.3806056 -524.22325 0 1124200 -524.22325 -524.22325 1.3311722 2.1033931 0.83773218 1.0523912 -524.22325 0 1124300 -524.22325 -524.22325 -0.29926098 -2.0615324 0.097430289 1.0663192 -524.22325 0 1124400 -524.22325 -524.22325 -0.00024934705 -0.0024451836 0.00095179101 0.00074535147 -524.22325 0 1124500 -524.22325 -524.22325 -0.0016343215 -0.0022091336 -0.0016522931 -0.0010415377 -524.22325 0 1124505 -524.22325 -524.22325 0.00017600315 -3.33752e-05 0.00044809063 0.00011329403 -524.22325 0 Loop time of 0.502182 on 1 procs for 570 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.216649579 -524.223254294 -524.223254294 Force two-norm initial, final = 1.10031 4.04004e-07 Force max component initial, final = 1.03444 3.56408e-07 Final line search alpha, max atom move = 1 3.56408e-07 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41195 | 0.41195 | 0.41195 | 0.0 | 82.03 Neigh | 0.036921 | 0.036921 | 0.036921 | 0.0 | 7.35 Comm | 0.014961 | 0.014961 | 0.014961 | 0.0 | 2.98 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.09 Other | | 0.03783 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 98 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1124505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124505 -524.34484 -524.34484 -548.92572 61.444302 -121.49246 -1586.729 -524.34484 0 1124600 -524.35411 -524.35411 17.456517 16.724862 16.21261 19.432078 -524.35411 0 1124700 -524.35419 -524.35419 15.553249 6.7936125 23.353754 16.512381 -524.35419 0 1124800 -524.35419 -524.35419 0.13426677 0.23051185 0.64419165 -0.47190318 -524.35419 0 1124900 -524.35419 -524.35419 0.13066348 0.51802992 0.18520945 -0.31124894 -524.35419 0 1124951 -524.35419 -524.35419 0.0074673886 0.031636727 0.078310408 -0.087544969 -524.35419 0 Loop time of 0.394995 on 1 procs for 446 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 = -524.344840093 -524.35419306 -524.35419306 Force two-norm initial, final = 1.32007 9.78988e-05 Force max component initial, final = 1.26198 6.96323e-05 Final line search alpha, max atom move = 1 6.96323e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32359 | 0.32359 | 0.32359 | 0.0 | 81.92 Neigh | 0.029386 | 0.029386 | 0.029386 | 0.0 | 7.44 Comm | 0.011817 | 0.011817 | 0.011817 | 0.0 | 2.99 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00032234 | 0.00032234 | 0.00032234 | 0.0 | 0.08 Other | | 0.02981 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 78 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1124951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124951 -524.48443 -524.48443 -757.85464 -175.55098 -158.32913 -1939.6838 -524.48443 0 1125000 -524.49549 -524.49549 -133.07506 18.798002 -161.05861 -256.96457 -524.49549 0 1125100 -524.49663 -524.49663 0.20643328 -48.128119 15.990329 32.75709 -524.49663 0 1125200 -524.49668 -524.49668 -2.2393734 -4.9795561 -0.07785276 -1.6607114 -524.49668 0 1125300 -524.49668 -524.49668 -1.114399 -0.89687177 -1.3052954 -1.1410297 -524.49668 0 1125400 -524.49668 -524.49668 -0.19535304 -0.37194798 0.59822992 -0.81234105 -524.49668 0 1125500 -524.49668 -524.49668 -0.82527292 -1.1174229 -0.65015538 -0.70824044 -524.49668 0 1125600 -524.49668 -524.49668 0.013315096 -0.3303127 0.039175043 0.33108294 -524.49668 0 1125700 -524.49668 -524.49668 -0.082637441 0.0013763808 -0.16807247 -0.081216237 -524.49668 0 1125764 -524.49668 -524.49668 -4.3329038e-05 -0.00030102782 0.0026495003 -0.0024784596 -524.49668 0 Loop time of 0.722537 on 1 procs for 813 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 = -524.484427908 -524.496683708 -524.496683708 Force two-norm initial, final = 1.60771 4.10249e-06 Force max component initial, final = 1.54175 2.10454e-06 Final line search alpha, max atom move = 1 2.10454e-06 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58946 | 0.58946 | 0.58946 | 0.0 | 81.58 Neigh | 0.056348 | 0.056348 | 0.056348 | 0.0 | 7.80 Comm | 0.021765 | 0.021765 | 0.021765 | 0.0 | 3.01 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.08 Other | | 0.05428 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 150 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 : 1125764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125764 -524.63387 -524.63387 -703.02618 -176.41267 -80.421302 -1852.2446 -524.63387 0 1125800 -524.64323 -524.64323 -45.124207 47.994701 -72.908149 -110.45917 -524.64323 0 1125900 -524.64429 -524.64429 53.119306 58.783372 22.028909 78.545636 -524.64429 0 1126000 -524.64434 -524.64434 -0.69642784 4.9443953 -7.1878674 0.15418861 -524.64434 0 1126100 -524.64434 -524.64434 10.899177 14.519766 15.510093 2.6676715 -524.64434 0 1126200 -524.64434 -524.64434 -0.29838122 -0.43655049 0.33947243 -0.79806559 -524.64434 0 1126300 -524.64434 -524.64434 -0.10119104 -0.052180451 -0.13936023 -0.11203245 -524.64434 0 1126348 -524.64434 -524.64434 -0.016814925 0.070035206 -0.12934158 0.0088616018 -524.64434 0 Loop time of 0.536242 on 1 procs for 584 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.633873766 -524.64434454 -524.64434454 Force two-norm initial, final = 1.53305 0.000121223 Force max component initial, final = 1.47121 0.000102675 Final line search alpha, max atom move = 1 0.000102675 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42393 | 0.42393 | 0.42393 | 0.0 | 79.06 Neigh | 0.055211 | 0.055211 | 0.055211 | 0.0 | 10.30 Comm | 0.016885 | 0.016885 | 0.016885 | 0.0 | 3.15 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.02 Modify | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.07 Other | | 0.03972 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 144 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 : 1126348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126348 -524.77526 -524.77526 -629.36894 -264.71313 -27.975531 -1595.4182 -524.77526 0 1126400 -524.78259 -524.78259 -66.661392 -217.143 75.968557 -58.80973 -524.78259 0 1126500 -524.78288 -524.78288 -5.9235078 7.533639 -9.8843078 -15.419855 -524.78288 0 1126600 -524.78289 -524.78289 -2.5260931 6.5782874 -8.9784925 -5.1780743 -524.78289 0 1126700 -524.7829 -524.7829 -1.6737699 -3.3380048 -1.6525534 -0.03075138 -524.7829 0 1126800 -524.7829 -524.7829 -0.59435144 -0.058609334 -0.90914189 -0.81530309 -524.7829 0 1126900 -524.7829 -524.7829 -0.10866022 -0.28091402 -0.084030248 0.038963615 -524.7829 0 1126925 -524.7829 -524.7829 0.061390066 0.10423369 0.053894019 0.026042488 -524.7829 0 Loop time of 0.52335 on 1 procs for 577 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.775262195 -524.782896377 -524.782896377 Force two-norm initial, final = 1.33473 0.000102568 Force max component initial, final = 1.26647 8.26987e-05 Final line search alpha, max atom move = 1 8.26987e-05 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41912 | 0.41912 | 0.41912 | 0.0 | 80.08 Neigh | 0.048613 | 0.048613 | 0.048613 | 0.0 | 9.29 Comm | 0.016206 | 0.016206 | 0.016206 | 0.0 | 3.10 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.09 Other | | 0.03888 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 Neighbor list builds = 127 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1126925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126925 -524.89587 -524.89587 -537.98786 -381.18894 38.244503 -1271.0191 -524.89587 0 1127000 -524.9006 -524.9006 -1.8506187 -6.0853017 11.932139 -11.398693 -524.9006 0 1127100 -524.90069 -524.90069 0.52559725 1.2010865 0.80328462 -0.42757938 -524.90069 0 1127200 -524.90069 -524.90069 0.027743843 0.18809766 -0.20144169 0.09657556 -524.90069 0 1127282 -524.90069 -524.90069 0.0018246034 0.043540304 -0.032697574 -0.0053689201 -524.90069 0 Loop time of 0.315683 on 1 procs for 357 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 = -524.895873866 -524.900687592 -524.900687592 Force two-norm initial, final = 1.09604 4.36224e-05 Force max component initial, final = 1.00848 3.4535e-05 Final line search alpha, max atom move = 1 3.4535e-05 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25859 | 0.25859 | 0.25859 | 0.0 | 81.91 Neigh | 0.023476 | 0.023476 | 0.023476 | 0.0 | 7.44 Comm | 0.0095186 | 0.0095186 | 0.0095186 | 0.0 | 3.02 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.01 Modify | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.08 Other | | 0.02382 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1127282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127282 -524.9848 -524.9848 -379.50661 -430.85666 170.35988 -878.02304 -524.9848 0 1127300 -524.9868 -524.9868 -80.486135 -136.22687 50.114715 -155.34625 -524.9868 0 1127400 -524.98709 -524.98709 -3.0264871 2.6154353 -5.5696087 -6.1252878 -524.98709 0 1127500 -524.9871 -524.9871 -1.248939 -0.92916058 -0.26452144 -2.553135 -524.9871 0 1127600 -524.9871 -524.9871 0.37806833 -0.1090721 0.91478059 0.32849651 -524.9871 0 1127700 -524.9871 -524.9871 -0.0096308379 -0.021960261 -0.035032503 0.02810025 -524.9871 0 1127800 -524.9871 -524.9871 -0.0030292708 0.01501123 -0.01258634 -0.011512703 -524.9871 0 1127900 -524.9871 -524.9871 -0.0053612191 -0.0058024523 -0.0077200251 -0.00256118 -524.9871 0 1128000 -524.9871 -524.9871 -0.0001259331 -0.0001193662 -0.00013291324 -0.00012551987 -524.9871 0 1128005 -524.9871 -524.9871 0.0002411973 0.00024693075 0.00023576809 0.00024089307 -524.9871 0 Loop time of 0.614508 on 1 procs for 723 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 = -524.98480174 -524.98709873 -524.98709873 Force two-norm initial, final = 0.816281 3.49366e-07 Force max component initial, final = 0.696411 1.95828e-07 Final line search alpha, max atom move = 1 1.95828e-07 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52138 | 0.52138 | 0.52138 | 0.0 | 84.85 Neigh | 0.027241 | 0.027241 | 0.027241 | 0.0 | 4.43 Comm | 0.017466 | 0.017466 | 0.017466 | 0.0 | 2.84 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 0.09 Other | | 0.0478 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19567 ave 19567 max 19567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19567 Ave neighs/atom = 168.681 Neighbor list builds = 72 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1128005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128005 -525.03467 -525.03467 -220.23443 -480.10435 297.69459 -478.29354 -525.03467 0 1128100 -525.03538 -525.03538 2.4635427 2.5128101 5.4422125 -0.56439456 -525.03538 0 1128200 -525.03538 -525.03538 -0.075443253 -0.031696176 -0.27182518 0.077191592 -525.03538 0 1128300 -525.03538 -525.03538 0.050297734 0.051481678 0.057562936 0.041848589 -525.03538 0 1128400 -525.03538 -525.03538 2.796007e-05 -7.563649e-05 0.0001289027 3.0613996e-05 -525.03538 0 1128500 -525.03538 -525.03538 -5.2388028e-09 4.6247721e-09 -1.8656162e-09 -1.8475564e-08 -525.03538 0 1128600 -525.03538 -525.03538 3.7867877e-09 8.162349e-09 -4.1442911e-09 7.3423054e-09 -525.03538 0 Loop time of 0.499315 on 1 procs for 595 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 = -525.034668922 -525.035384623 -525.035384623 Force two-norm initial, final = 0.598781 9.63241e-12 Force max component initial, final = 0.380709 6.47277e-12 Final line search alpha, max atom move = 1 6.47277e-12 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43027 | 0.43027 | 0.43027 | 0.0 | 86.17 Neigh | 0.015074 | 0.015074 | 0.015074 | 0.0 | 3.02 Comm | 0.013956 | 0.013956 | 0.013956 | 0.0 | 2.79 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.08 Other | | 0.03954 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 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 : 1128600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128600 -525.04448 -525.04448 -79.763719 -523.05659 391.16785 -107.40242 -525.04448 0 1128700 -525.04459 -525.04459 5.1627381 1.9127321 5.2918695 8.2836127 -525.04459 0 1128800 -525.04459 -525.04459 -0.33056491 0.59136402 -0.25269452 -1.3303642 -525.04459 0 1128900 -525.04459 -525.04459 -0.090489698 -0.30227575 0.21874747 -0.18794082 -525.04459 0 1129000 -525.04459 -525.04459 0.12367349 0.063583626 -0.03238419 0.33982103 -525.04459 0 1129100 -525.04459 -525.04459 0.00024711306 -0.00016416196 -0.0041832374 0.0050887385 -525.04459 0 1129131 -525.04459 -525.04459 -0.00037696656 -0.00048936006 -0.00055781454 -8.3725084e-05 -525.04459 0 Loop time of 0.438999 on 1 procs for 531 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 = -525.044480513 -525.044590605 -525.044590605 Force two-norm initial, final = 0.525431 6.59951e-07 Force max component initial, final = 0.414716 4.42163e-07 Final line search alpha, max atom move = 1 4.42163e-07 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38489 | 0.38489 | 0.38489 | 0.0 | 87.67 Neigh | 0.0069442 | 0.0069442 | 0.0069442 | 0.0 | 1.58 Comm | 0.011825 | 0.011825 | 0.011825 | 0.0 | 2.69 Output | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.01 Modify | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 0.09 Other | | 0.03491 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 18 Dangerous builds = 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 : 1129131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129131 -525.01893 -525.01893 45.287998 -524.88731 447.01717 213.73413 -525.01893 0 1129200 -525.01916 -525.01916 1.6347978 10.915837 -3.0390055 -2.9724381 -525.01916 0 1129300 -525.01916 -525.01916 0.71200879 2.6858269 -1.3956097 0.8458091 -525.01916 0 1129400 -525.01916 -525.01916 0.13886693 -0.31683005 0.48901438 0.24441647 -525.01916 0 1129500 -525.01916 -525.01916 -0.087747432 -0.082634432 -0.09820554 -0.082402324 -525.01916 0 1129600 -525.01916 -525.01916 7.0640139e-05 8.2870746e-05 9.1442812e-05 3.7606859e-05 -525.01916 0 1129619 -525.01916 -525.01916 -1.5110686e-05 1.228775e-05 -5.0094736e-05 -7.5250724e-06 -525.01916 0 Loop time of 0.40998 on 1 procs for 488 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 = -525.0189338 -525.019162291 -525.019162291 Force two-norm initial, final = 0.574988 5.10091e-08 Force max component initial, final = 0.416149 3.97097e-08 Final line search alpha, max atom move = 1 3.97097e-08 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35641 | 0.35641 | 0.35641 | 0.0 | 86.93 Neigh | 0.0093009 | 0.0093009 | 0.0093009 | 0.0 | 2.27 Comm | 0.011277 | 0.011277 | 0.011277 | 0.0 | 2.75 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00036669 | 0.00036669 | 0.00036669 | 0.0 | 0.09 Other | | 0.03255 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 1129619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129619 -525.06358 -525.06358 -146.96982 -37.606991 0.24598887 -403.54847 -525.06358 0 1129700 -525.06406 -525.06406 9.7418864 0.18142214 8.8409256 20.203312 -525.06406 0 1129800 -525.06406 -525.06406 -4.2559182 -6.7596518 -2.4122841 -3.5958187 -525.06406 0 1129900 -525.06406 -525.06406 -0.052721739 0.28447444 -0.09048253 -0.35215713 -525.06406 0 1130000 -525.06406 -525.06406 0.039788318 0.13935528 -0.07851855 0.058528228 -525.06406 0 1130100 -525.06406 -525.06406 -0.0001686145 0.0027958342 -0.002653602 -0.00064807568 -525.06406 0 1130164 -525.06406 -525.06406 -9.0232765e-06 -1.5146043e-05 -1.8313523e-05 6.3897363e-06 -525.06406 0 Loop time of 0.462122 on 1 procs for 545 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 = -525.063581245 -525.064063287 -525.064063287 Force two-norm initial, final = 0.337212 2.06282e-08 Force max component initial, final = 0.319956 1.45183e-08 Final line search alpha, max atom move = 1 1.45183e-08 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39565 | 0.39565 | 0.39565 | 0.0 | 85.62 Neigh | 0.015516 | 0.015516 | 0.015516 | 0.0 | 3.36 Comm | 0.013299 | 0.013299 | 0.013299 | 0.0 | 2.88 Output | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.01 Modify | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.09 Other | | 0.03718 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 1130164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130164 -525.01737 -525.01737 153.54546 -470.07273 511.76256 418.94653 -525.01737 0 1130200 -525.01794 -525.01794 -7.1377404 -25.187814 -48.661446 52.436038 -525.01794 0 1130300 -525.01797 -525.01797 0.94762602 1.3244515 0.57976098 0.93866562 -525.01797 0 1130400 -525.01797 -525.01797 -0.024083663 -0.035838286 0.17917689 -0.2155896 -525.01797 0 1130500 -525.01797 -525.01797 -0.012462633 -0.015847515 -0.0094547576 -0.012085626 -525.01797 0 1130543 -525.01797 -525.01797 4.6023307e-06 4.2416414e-05 -2.2666666e-05 -5.9427561e-06 -525.01797 0 Loop time of 0.318933 on 1 procs for 379 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 = -525.017373864 -525.017970222 -525.017970222 Force two-norm initial, final = 0.652055 3.89167e-07 Force max component initial, final = 0.40572 1.03143e-07 Final line search alpha, max atom move = 1 1.03143e-07 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27522 | 0.27522 | 0.27522 | 0.0 | 86.30 Neigh | 0.008595 | 0.008595 | 0.008595 | 0.0 | 2.69 Comm | 0.0090768 | 0.0090768 | 0.0090768 | 0.0 | 2.85 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.02 Modify | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.08 Other | | 0.02572 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1130543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130543 -524.95389 -524.95389 276.39745 -297.47377 503.13018 623.53594 -524.95389 0 1130600 -524.95502 -524.95502 -13.72868 -24.277666 -8.109607 -8.7987681 -524.95502 0 1130700 -524.95505 -524.95505 0.34451276 -0.59139262 1.6311386 -0.0062077062 -524.95505 0 1130800 -524.95505 -524.95505 -1.6814176 -2.6248608 -0.93544563 -1.4839463 -524.95505 0 1130900 -524.95505 -524.95505 -0.094460459 -0.51295089 0.58063826 -0.35106874 -524.95505 0 1131000 -524.95505 -524.95505 -0.0042857138 -0.015120474 -0.0085210747 0.010784407 -524.95505 0 1131029 -524.95505 -524.95505 0.0045853902 0.0085080012 0.0014406044 0.003807565 -524.95505 0 Loop time of 0.42563 on 1 procs for 486 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 = -524.95388768 -524.95505125 -524.95505125 Force two-norm initial, final = 0.69525 7.49584e-06 Force max component initial, final = 0.494377 6.74792e-06 Final line search alpha, max atom move = 1 6.74792e-06 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35383 | 0.35383 | 0.35383 | 0.0 | 83.13 Neigh | 0.024747 | 0.024747 | 0.024747 | 0.0 | 5.81 Comm | 0.012793 | 0.012793 | 0.012793 | 0.0 | 3.01 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00034451 | 0.00034451 | 0.00034451 | 0.0 | 0.08 Other | | 0.03384 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1131029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131029 -524.88622 -524.88622 412.68346 -8.8526086 475.11195 771.79104 -524.88622 0 1131100 -524.88788 -524.88788 -1.3935173 16.047006 -16.087292 -4.1402661 -524.88788 0 1131200 -524.88792 -524.88792 -1.6719617 -1.9037844 -2.2790766 -0.83302411 -524.88792 0 1131300 -524.88792 -524.88792 0.025634993 0.058887751 0.10165354 -0.083636316 -524.88792 0 1131400 -524.88792 -524.88792 -0.056124625 -0.043159364 -0.066434438 -0.058780073 -524.88792 0 1131445 -524.88792 -524.88792 0.00011413236 -0.0013300471 0.001956366 -0.00028392189 -524.88792 0 Loop time of 0.361386 on 1 procs for 416 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 = -524.88622291 -524.887924748 -524.887924748 Force two-norm initial, final = 0.742707 2.90642e-06 Force max component initial, final = 0.612023 1.55165e-06 Final line search alpha, max atom move = 1 1.55165e-06 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30351 | 0.30351 | 0.30351 | 0.0 | 83.99 Neigh | 0.018111 | 0.018111 | 0.018111 | 0.0 | 5.01 Comm | 0.010737 | 0.010737 | 0.010737 | 0.0 | 2.97 Output | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.01 Modify | 0.00031567 | 0.00031567 | 0.00031567 | 0.0 | 0.09 Other | | 0.02866 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1131445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131445 -524.82683 -524.82683 519.79565 289.57158 422.60979 847.20557 -524.82683 0 1131500 -524.82876 -524.82876 55.210131 90.910886 18.189035 56.530473 -524.82876 0 1131600 -524.82883 -524.82883 -1.0137815 2.4205498 -8.2405484 2.778654 -524.82883 0 1131700 -524.82883 -524.82883 -0.37427494 1.3280117 -0.18733936 -2.2634972 -524.82883 0 1131800 -524.82883 -524.82883 0.13415958 -0.017512931 0.10711737 0.3128743 -524.82883 0 1131900 -524.82883 -524.82883 0.18850511 0.16686851 0.25663961 0.14200721 -524.82883 0 1132000 -524.82883 -524.82883 0.10361352 0.071690657 0.20700495 0.032144961 -524.82883 0 1132072 -524.82883 -524.82883 0.00735527 0.0029691721 0.0094358544 0.0096607836 -524.82883 0 Loop time of 0.56176 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 = -524.826828641 -524.828828479 -524.828828479 Force two-norm initial, final = 0.809482 1.20605e-05 Force max component initial, final = 0.671996 7.66355e-06 Final line search alpha, max atom move = 1 7.66355e-06 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45714 | 0.45714 | 0.45714 | 0.0 | 81.38 Neigh | 0.042979 | 0.042979 | 0.042979 | 0.0 | 7.65 Comm | 0.017478 | 0.017478 | 0.017478 | 0.0 | 3.11 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.09 Other | | 0.04361 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 109 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 : 1132072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132072 -524.78275 -524.78275 453.92238 256.74397 321.03449 783.98869 -524.78275 0 1132100 -524.78416 -524.78416 -14.513072 -2.9895505 -18.991994 -21.557672 -524.78416 0 1132200 -524.78433 -524.78433 0.42338745 -0.02907446 0.68592167 0.61331514 -524.78433 0 1132300 -524.78433 -524.78433 -0.043101908 0.10442244 -0.25949675 0.025768576 -524.78433 0 1132364 -524.78433 -524.78433 -0.0013467803 -0.0024402888 0.00059818604 -0.0021982381 -524.78433 0 Loop time of 0.266592 on 1 procs for 292 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 = -524.782750482 -524.784331059 -524.784331059 Force two-norm initial, final = 0.72156 5.44137e-06 Force max component initial, final = 0.622058 1.93668e-06 Final line search alpha, max atom move = 1 1.93668e-06 Iterations, force evaluations = 292 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21298 | 0.21298 | 0.21298 | 0.0 | 79.89 Neigh | 0.024921 | 0.024921 | 0.024921 | 0.0 | 9.35 Comm | 0.0083504 | 0.0083504 | 0.0083504 | 0.0 | 3.13 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.01 Modify | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.08 Other | | 0.0201 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1132364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132364 -524.75117 -524.75117 267.78925 -35.034579 204.0178 634.38452 -524.75117 0 1132400 -524.75197 -524.75197 -31.425148 -27.284664 -57.763744 -9.2270344 -524.75197 0 1132500 -524.75204 -524.75204 -1.2725857 9.9916863 -6.427787 -7.3816566 -524.75204 0 1132600 -524.75204 -524.75204 0.15391444 0.50281817 -0.21291955 0.1718447 -524.75204 0 1132700 -524.75204 -524.75204 0.010949705 0.051182392 0.013443836 -0.031777112 -524.75204 0 1132800 -524.75204 -524.75204 0.0075223155 0.0058218608 0.0066967013 0.010048384 -524.75204 0 1132831 -524.75204 -524.75204 -0.00013247266 -0.00012661653 -0.00017049005 -0.0001003114 -524.75204 0 Loop time of 0.40352 on 1 procs for 467 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 = -524.751167448 -524.752040861 -524.752040861 Force two-norm initial, final = 0.540805 2.07051e-07 Force max component initial, final = 0.503501 1.35341e-07 Final line search alpha, max atom move = 1 1.35341e-07 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33927 | 0.33927 | 0.33927 | 0.0 | 84.08 Neigh | 0.02018 | 0.02018 | 0.02018 | 0.0 | 5.00 Comm | 0.011879 | 0.011879 | 0.011879 | 0.0 | 2.94 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.02 Modify | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.09 Other | | 0.03178 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1132831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132831 -524.72833 -524.72833 188.98442 -90.78466 115.22921 542.5087 -524.72833 0 1132900 -524.72884 -524.72884 -13.466476 -19.206022 -3.365589 -17.827816 -524.72884 0 1133000 -524.72886 -524.72886 0.46494396 3.0313042 -1.1714281 -0.4650442 -524.72886 0 1133100 -524.72886 -524.72886 0.52064606 1.3182039 0.86320241 -0.61946814 -524.72886 0 1133200 -524.72886 -524.72886 -0.068886639 -0.13338735 -0.085790469 0.012517904 -524.72886 0 1133296 -524.72886 -524.72886 -0.00031629121 -0.0012038152 -0.00019716834 0.00045210997 -524.72886 0 Loop time of 0.407396 on 1 procs for 465 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 = -524.728332505 -524.728861825 -524.728861825 Force two-norm initial, final = 0.451497 4.41604e-06 Force max component initial, final = 0.43066 1.1286e-06 Final line search alpha, max atom move = 1 1.1286e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33788 | 0.33788 | 0.33788 | 0.0 | 82.94 Neigh | 0.025047 | 0.025047 | 0.025047 | 0.0 | 6.15 Comm | 0.012154 | 0.012154 | 0.012154 | 0.0 | 2.98 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.08 Other | | 0.03193 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1133296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133296 -524.71501 -524.71501 192.17991 34.94979 42.243078 499.34687 -524.71501 0 1133300 -524.71506 -524.71506 -96.586767 -223.83112 -184.81952 118.89034 -524.71506 0 1133400 -524.71539 -524.71539 22.370017 23.427103 13.135858 30.54709 -524.71539 0 1133500 -524.71539 -524.71539 0.13130908 0.13375724 0.14510819 0.11506179 -524.71539 0 1133600 -524.71539 -524.71539 -0.070905714 0.042891392 -0.051010177 -0.20459836 -524.71539 0 1133627 -524.71539 -524.71539 0.0019329952 -0.018799391 0.0017277841 0.022870593 -524.71539 0 Loop time of 0.298594 on 1 procs for 331 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 = -524.715008526 -524.715392069 -524.715392069 Force two-norm initial, final = 0.40156 2.40681e-05 Force max component initial, final = 0.396454 1.81571e-05 Final line search alpha, max atom move = 1 1.81571e-05 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24392 | 0.24392 | 0.24392 | 0.0 | 81.69 Neigh | 0.022711 | 0.022711 | 0.022711 | 0.0 | 7.61 Comm | 0.009033 | 0.009033 | 0.009033 | 0.0 | 3.03 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.02 Modify | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.08 Other | | 0.02263 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 1133627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133627 -524.71171 -524.71171 197.81806 157.94945 -26.605394 462.11013 -524.71171 0 1133700 -524.71201 -524.71201 18.271488 21.099896 18.791299 14.92327 -524.71201 0 1133800 -524.71202 -524.71202 -0.36174629 -0.069048287 -0.51567882 -0.50051176 -524.71202 0 1133900 -524.71202 -524.71202 -0.15194223 -0.33172952 0.14668708 -0.27078427 -524.71202 0 1134000 -524.71202 -524.71202 0.41775081 1.5382609 -0.41003685 0.12502835 -524.71202 0 1134100 -524.71202 -524.71202 -0.043542186 -0.014246526 -0.020598385 -0.095781647 -524.71202 0 1134150 -524.71202 -524.71202 -0.021749014 -0.02012094 -0.023495004 -0.021631098 -524.71202 0 Loop time of 0.446487 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 = -524.711712235 -524.712019565 -524.712019565 Force two-norm initial, final = 0.390585 3.02863e-05 Force max component initial, final = 0.366944 1.86607e-05 Final line search alpha, max atom move = 1 1.86607e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38624 | 0.38624 | 0.38624 | 0.0 | 86.51 Neigh | 0.011744 | 0.011744 | 0.011744 | 0.0 | 2.63 Comm | 0.012437 | 0.012437 | 0.012437 | 0.0 | 2.79 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.09 Other | | 0.03562 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1134150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134150 -524.71865 -524.71865 120.47478 95.655598 -104.50746 370.2762 -524.71865 0 1134200 -524.71887 -524.71887 -3.7560217 -4.8891101 -2.1112923 -4.2676628 -524.71887 0 1134300 -524.71889 -524.71889 -0.28202395 -0.061624602 -0.22802583 -0.55642143 -524.71889 0 1134400 -524.71889 -524.71889 -0.28276065 -0.57872811 -0.15452506 -0.1150288 -524.71889 0 1134492 -524.71889 -524.71889 0.091939905 0.10862876 0.086918298 0.080272656 -524.71889 0 Loop time of 0.303596 on 1 procs for 342 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.718654901 -524.718885996 -524.718885996 Force two-norm initial, final = 0.320721 0.000147932 Force max component initial, final = 0.294066 8.62764e-05 Final line search alpha, max atom move = 1 8.62764e-05 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25125 | 0.25125 | 0.25125 | 0.0 | 82.76 Neigh | 0.019633 | 0.019633 | 0.019633 | 0.0 | 6.47 Comm | 0.0090744 | 0.0090744 | 0.0090744 | 0.0 | 2.99 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.01 Modify | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.08 Other | | 0.02337 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 50 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1134492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134492 -524.73861 -524.73861 -67.38633 -177.86955 -204.3097 180.02026 -524.73861 0 1134500 -524.73891 -524.73891 -10.226315 -11.687576 20.852533 -39.843901 -524.73891 0 1134600 -524.73892 -524.73892 -3.5353685 -0.72828909 -0.67569747 -9.2021189 -524.73892 0 1134700 -524.73893 -524.73893 -0.0035156375 -0.1034744 0.045088662 0.047838823 -524.73893 0 1134800 -524.73893 -524.73893 -6.0647126e-05 -0.00010077197 -7.2563857e-05 -8.6055476e-06 -524.73893 0 1134840 -524.73893 -524.73893 0.00036099269 0.00018225345 0.00055883123 0.00034189339 -524.73893 0 Loop time of 0.297366 on 1 procs for 348 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 = -524.738611628 -524.738925775 -524.738925775 Force two-norm initial, final = 0.278119 5.41059e-07 Force max component initial, final = 0.162274 4.43858e-07 Final line search alpha, max atom move = 1 4.43858e-07 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25577 | 0.25577 | 0.25577 | 0.0 | 86.01 Neigh | 0.0086966 | 0.0086966 | 0.0086966 | 0.0 | 2.92 Comm | 0.0084617 | 0.0084617 | 0.0084617 | 0.0 | 2.85 Output | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.02 Modify | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.09 Other | | 0.02411 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1134840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134840 -524.77376 -524.77376 -194.44235 -272.28448 -297.29066 -13.751923 -524.77376 0 1134900 -524.77434 -524.77434 -0.28264069 0.94159489 -0.82524634 -0.96427063 -524.77434 0 1135000 -524.77434 -524.77434 -1.3644156 -1.4165786 -1.6713541 -1.0053142 -524.77434 0 1135100 -524.77434 -524.77434 -0.52438463 -0.14952766 -0.39468713 -1.0289391 -524.77434 0 1135200 -524.77434 -524.77434 -0.010831934 -0.030162337 -0.030050169 0.027716704 -524.77434 0 1135240 -524.77434 -524.77434 0.023076188 0.040649141 -0.015825716 0.04440514 -524.77434 0 Loop time of 0.343199 on 1 procs for 400 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.773764288 -524.774339733 -524.774339733 Force two-norm initial, final = 0.347285 4.95648e-05 Force max component initial, final = 0.236113 3.5262e-05 Final line search alpha, max atom move = 1 3.5262e-05 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29539 | 0.29539 | 0.29539 | 0.0 | 86.07 Neigh | 0.0095713 | 0.0095713 | 0.0095713 | 0.0 | 2.79 Comm | 0.0097106 | 0.0097106 | 0.0097106 | 0.0 | 2.83 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.10 Other | | 0.02814 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 1135240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135240 -524.81919 -524.81919 -171.09251 -45.195458 -347.84003 -120.24204 -524.81919 0 1135300 -524.81979 -524.81979 4.5924168 6.2376502 4.9725859 2.5670144 -524.81979 0 1135400 -524.8198 -524.8198 0.027193547 -0.046346482 0.18619324 -0.058266116 -524.8198 0 1135500 -524.8198 -524.8198 0.23191407 0.14155136 0.17964371 0.37454715 -524.8198 0 1135540 -524.8198 -524.8198 0.046167643 0.059572874 0.052513017 0.026417036 -524.8198 0 Loop time of 0.255613 on 1 procs for 300 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.819194934 -524.819797111 -524.819797111 Force two-norm initial, final = 0.322713 7.49326e-05 Force max component initial, final = 0.276221 4.73006e-05 Final line search alpha, max atom move = 1 4.73006e-05 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22066 | 0.22066 | 0.22066 | 0.0 | 86.33 Neigh | 0.0070388 | 0.0070388 | 0.0070388 | 0.0 | 2.75 Comm | 0.0072186 | 0.0072186 | 0.0072186 | 0.0 | 2.82 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.01 Modify | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.08 Other | | 0.02045 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1135540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135540 -524.86409 -524.86409 -107.67678 207.7702 -371.95018 -158.85037 -524.86409 0 1135600 -524.86455 -524.86455 -2.7979638 4.1996909 -4.9691591 -7.6244231 -524.86455 0 1135700 -524.86455 -524.86455 0.058818353 0.0069494485 0.01546914 0.15403647 -524.86455 0 1135781 -524.86455 -524.86455 -0.016576049 -0.022751738 -0.042459926 0.015483516 -524.86455 0 Loop time of 0.203467 on 1 procs for 241 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 = -524.864093756 -524.864553634 -524.864553634 Force two-norm initial, final = 0.377257 7.26742e-05 Force max component initial, final = 0.295329 3.37153e-05 Final line search alpha, max atom move = 1 3.37153e-05 Iterations, force evaluations = 241 482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17722 | 0.17722 | 0.17722 | 0.0 | 87.10 Neigh | 0.0039289 | 0.0039289 | 0.0039289 | 0.0 | 1.93 Comm | 0.0056758 | 0.0056758 | 0.0056758 | 0.0 | 2.79 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.01 Modify | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.09 Other | | 0.01644 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1135781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135781 -524.897 -524.897 -52.483897 360.30072 -377.11693 -140.63548 -524.897 0 1135800 -524.89724 -524.89724 -1.3859006 0.635202 -2.7613071 -2.0315968 -524.89724 0 1135900 -524.89725 -524.89725 -0.04727283 0.71460529 -0.56670396 -0.28971982 -524.89725 0 1135997 -524.89725 -524.89725 -0.021624583 -0.0099299329 -0.016804328 -0.03813949 -524.89725 0 Loop time of 0.184341 on 1 procs for 216 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.897001239 -524.897252212 -524.897252212 Force two-norm initial, final = 0.434954 3.77914e-05 Force max component initial, final = 0.299407 3.02807e-05 Final line search alpha, max atom move = 1 3.02807e-05 Iterations, force evaluations = 216 432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15876 | 0.15876 | 0.15876 | 0.0 | 86.12 Neigh | 0.0054734 | 0.0054734 | 0.0054734 | 0.0 | 2.97 Comm | 0.005199 | 0.005199 | 0.005199 | 0.0 | 2.82 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.01 Modify | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.09 Other | | 0.01472 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 1135997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135997 -524.90782 -524.90782 -8.2537531 409.42038 -361.89993 -72.281708 -524.90782 0 1136000 -524.90787 -524.90787 10.324978 7.0421581 57.20148 -33.268704 -524.90787 0 1136100 -524.9079 -524.9079 0.49162655 0.7482588 0.71251732 0.014103534 -524.9079 0 1136200 -524.9079 -524.9079 0.0640004 0.050158853 0.11521463 0.026627715 -524.9079 0 1136300 -524.9079 -524.9079 0.020092292 0.016161062 -0.0019836446 0.046099458 -524.9079 0 Loop time of 0.258688 on 1 procs for 303 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 = -524.907815291 -524.907895946 -524.907895946 Force two-norm initial, final = 0.438141 3.96127e-05 Force max component initial, final = 0.32504 3.65992e-05 Final line search alpha, max atom move = 1 3.65992e-05 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22365 | 0.22365 | 0.22365 | 0.0 | 86.46 Neigh | 0.0069494 | 0.0069494 | 0.0069494 | 0.0 | 2.69 Comm | 0.0072219 | 0.0072219 | 0.0072219 | 0.0 | 2.79 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.01 Modify | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.09 Other | | 0.0206 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1136300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136300 -524.8898 -524.8898 30.810969 387.07551 -322.35113 27.708534 -524.8898 0 1136400 -524.8899 -524.8899 -0.80607588 -0.86936486 -0.80021636 -0.74864643 -524.8899 0 1136500 -524.8899 -524.8899 -0.00029863022 -0.010754233 -0.014627185 0.024485528 -524.8899 0 1136600 -524.8899 -524.8899 -8.5243223e-05 -8.2733643e-05 -6.1294368e-05 -0.00011170166 -524.8899 0 1136654 -524.8899 -524.8899 8.0967589e-08 -4.2835577e-08 1.8359992e-07 1.0213843e-07 -524.8899 0 Loop time of 0.297074 on 1 procs for 354 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 = -524.889798652 -524.889900449 -524.889900449 Force two-norm initial, final = 0.402679 1.4754e-09 Force max component initial, final = 0.307297 4.77348e-10 Final line search alpha, max atom move = 1 4.77348e-10 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26201 | 0.26201 | 0.26201 | 0.0 | 88.20 Neigh | 0.0026228 | 0.0026228 | 0.0026228 | 0.0 | 0.88 Comm | 0.0079954 | 0.0079954 | 0.0079954 | 0.0 | 2.69 Output | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.01 Modify | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.09 Other | | 0.02414 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1136654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136654 -524.84067 -524.84067 86.563459 341.13228 -253.32238 171.88048 -524.84067 0 1136700 -524.84117 -524.84117 2.4790131 5.0656437 -0.36678308 2.7381787 -524.84117 0 1136800 -524.84118 -524.84118 -1.0660701 -1.0622372 -2.4091458 0.27317262 -524.84118 0 1136900 -524.84118 -524.84118 -0.098858392 0.056898062 -0.014961383 -0.33851186 -524.84118 0 1137000 -524.84118 -524.84118 -0.061721867 0.012742323 -0.085550597 -0.11235733 -524.84118 0 1137100 -524.84118 -524.84118 -0.0037226024 -0.003165592 -0.0082252773 0.00022306204 -524.84118 0 1137200 -524.84118 -524.84118 -3.81203e-05 -3.1522374e-05 -4.2708954e-05 -4.0129572e-05 -524.84118 0 1137220 -524.84118 -524.84118 -6.7581406e-06 -1.9092806e-06 -8.1887418e-06 -1.0176399e-05 -524.84118 0 Loop time of 0.48429 on 1 procs for 566 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.840668094 -524.841181349 -524.841181349 Force two-norm initial, final = 0.381712 1.28026e-08 Force max component initial, final = 0.270829 8.07921e-09 Final line search alpha, max atom move = 1 8.07921e-09 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41774 | 0.41774 | 0.41774 | 0.0 | 86.26 Neigh | 0.013907 | 0.013907 | 0.013907 | 0.0 | 2.87 Comm | 0.01358 | 0.01358 | 0.01358 | 0.0 | 2.80 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.09 Other | | 0.03857 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1137220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137220 -524.76221 -524.76221 163.8674 300.20868 -157.09527 348.4888 -524.76221 0 1137300 -524.76368 -524.76368 -12.584546 -33.354048 36.234337 -40.633927 -524.76368 0 1137400 -524.7637 -524.7637 0.30766634 1.4558893 -1.5582673 1.025377 -524.7637 0 1137454 -524.7637 -524.7637 -0.063262156 -0.090530794 -0.043943629 -0.055312046 -524.7637 0 Loop time of 0.215272 on 1 procs for 234 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 = -524.76221307 -524.763698045 -524.763698045 Force two-norm initial, final = 0.431802 0.000122043 Force max component initial, final = 0.276692 7.18854e-05 Final line search alpha, max atom move = 1 7.18854e-05 Iterations, force evaluations = 234 468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17335 | 0.17335 | 0.17335 | 0.0 | 80.53 Neigh | 0.018767 | 0.018767 | 0.018767 | 0.0 | 8.72 Comm | 0.0066621 | 0.0066621 | 0.0066621 | 0.0 | 3.09 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.02 Modify | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.08 Other | | 0.01628 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1137454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137454 -524.66028 -524.66028 255.8766 269.47289 -49.518174 547.67509 -524.66028 0 1137500 -524.66314 -524.66314 66.312008 40.813987 115.27931 42.842728 -524.66314 0 1137600 -524.66325 -524.66325 -2.5034356 -7.0596507 0.87419355 -1.3248496 -524.66325 0 1137700 -524.66326 -524.66326 -2.0955299 -2.5893507 2.0807402 -5.7779792 -524.66326 0 1137800 -524.66326 -524.66326 -1.7017943 -1.8449129 -0.62703465 -2.6334353 -524.66326 0 1137900 -524.66326 -524.66326 -0.00032608554 -0.00048185798 -0.0021249865 0.0016285878 -524.66326 0 1137952 -524.66326 -524.66326 0.00023603647 -0.0013129879 0.00057536141 0.0014457359 -524.66326 0 Loop time of 0.445801 on 1 procs for 498 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 = -524.660278165 -524.663255974 -524.663255974 Force two-norm initial, final = 0.555217 1.64196e-06 Force max component initial, final = 0.434914 1.1481e-06 Final line search alpha, max atom move = 1 1.1481e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36893 | 0.36893 | 0.36893 | 0.0 | 82.76 Neigh | 0.028334 | 0.028334 | 0.028334 | 0.0 | 6.36 Comm | 0.013317 | 0.013317 | 0.013317 | 0.0 | 2.99 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00036359 | 0.00036359 | 0.00036359 | 0.0 | 0.08 Other | | 0.03479 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1137952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137952 -524.54291 -524.54291 305.66907 179.74659 12.88868 724.37195 -524.54291 0 1138000 -524.54726 -524.54726 -40.176154 20.391806 -144.58553 3.6652571 -524.54726 0 1138100 -524.54741 -524.54741 -6.9990594 -2.5135107 -13.36546 -5.1182078 -524.54741 0 1138200 -524.54741 -524.54741 0.77949204 -1.1549205 2.804176 0.68922063 -524.54741 0 1138300 -524.54741 -524.54741 -0.0002755195 -0.10463795 -0.53259308 0.63640447 -524.54741 0 1138400 -524.54741 -524.54741 -0.00016497416 -0.0011243823 0.0012482818 -0.00061882206 -524.54741 0 1138417 -524.54741 -524.54741 -0.0017733328 -0.0036880948 -0.0072845229 0.0056526194 -524.54741 0 Loop time of 0.411499 on 1 procs for 465 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.542907574 -524.547407719 -524.547407719 Force two-norm initial, final = 0.674802 9.00962e-06 Force max component initial, final = 0.575387 5.78817e-06 Final line search alpha, max atom move = 1 5.78817e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34392 | 0.34392 | 0.34392 | 0.0 | 83.58 Neigh | 0.023308 | 0.023308 | 0.023308 | 0.0 | 5.66 Comm | 0.011986 | 0.011986 | 0.011986 | 0.0 | 2.91 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00033855 | 0.00033855 | 0.00033855 | 0.0 | 0.08 Other | | 0.03189 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 1138417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138417 -524.41687 -524.41687 317.0647 45.354421 45.341132 860.49856 -524.41687 0 1138500 -524.42236 -524.42236 -11.526618 -7.2621153 -9.4865558 -17.831182 -524.42236 0 1138600 -524.42242 -524.42242 0.20212059 0.40451936 0.33055558 -0.12871318 -524.42242 0 1138700 -524.42242 -524.42242 0.10702987 -0.10300167 0.023333854 0.40075741 -524.42242 0 1138800 -524.42242 -524.42242 0.0054867303 -0.13594603 0.23626335 -0.083857126 -524.42242 0 1138879 -524.42242 -524.42242 -0.00010206898 -0.00077722971 0.00033894792 0.00013207486 -524.42242 0 Loop time of 0.42091 on 1 procs for 462 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.41687487 -524.42241687 -524.42241687 Force two-norm initial, final = 0.771019 3.09728e-06 Force max component initial, final = 0.683753 9.21137e-07 Final line search alpha, max atom move = 1 9.21137e-07 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34266 | 0.34266 | 0.34266 | 0.0 | 81.41 Neigh | 0.033323 | 0.033323 | 0.033323 | 0.0 | 7.92 Comm | 0.012772 | 0.012772 | 0.012772 | 0.0 | 3.03 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.01 Modify | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.08 Other | | 0.03175 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 1138879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138879 -524.28874 -524.28874 312.04289 -71.132308 77.078526 930.18246 -524.28874 0 1138900 -524.2944 -524.2944 -11.853697 -38.670437 -16.604193 19.713539 -524.2944 0 1139000 -524.29508 -524.29508 19.052669 15.168148 3.9013393 38.08852 -524.29508 0 1139100 -524.29509 -524.29509 5.3218526 3.7475337 3.8787324 8.3392916 -524.29509 0 1139200 -524.29509 -524.29509 2.9652733 1.8266232 2.8458794 4.2233173 -524.29509 0 1139300 -524.29509 -524.29509 -0.99085725 2.0894301 3.3770908 -8.4390926 -524.29509 0 1139400 -524.29509 -524.29509 0.019748264 0.08227265 0.027672859 -0.050700718 -524.29509 0 1139500 -524.29509 -524.29509 0.0011520134 -0.002686254 0.00045103785 0.0056912563 -524.29509 0 1139594 -524.29509 -524.29509 1.8214745e-05 0.0009758996 -0.0008668536 -5.4401771e-05 -524.29509 0 Loop time of 0.625083 on 1 procs for 715 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.288744952 -524.295094635 -524.295094635 Force two-norm initial, final = 0.828879 1.07352e-06 Force max component initial, final = 0.739402 7.76177e-07 Final line search alpha, max atom move = 1 7.76177e-07 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52942 | 0.52942 | 0.52942 | 0.0 | 84.70 Neigh | 0.02791 | 0.02791 | 0.02791 | 0.0 | 4.47 Comm | 0.018039 | 0.018039 | 0.018039 | 0.0 | 2.89 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.08 Other | | 0.04911 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 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 : 1139594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139594 -524.16304 -524.16304 250.51628 -245.76476 74.77811 922.5355 -524.16304 0 1139600 -524.1669 -524.1669 76.707989 82.557948 96.119874 51.446145 -524.1669 0 1139700 -524.16888 -524.16888 -9.7990794 -6.943093 -25.328181 2.8740364 -524.16888 0 1139800 -524.16889 -524.16889 0.022513407 -0.16058903 -0.46382282 0.69195207 -524.16889 0 1139900 -524.16889 -524.16889 0.0025928721 0.0042494563 0.0043160548 -0.0007868948 -524.16889 0 1139904 -524.16889 -524.16889 -0.0046183238 -0.0028864225 -0.0041158418 -0.0068527072 -524.16889 0 Loop time of 0.30209 on 1 procs for 310 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 = -524.163039596 -524.168887627 -524.168887627 Force two-norm initial, final = 0.837536 1.02177e-05 Force max component initial, final = 0.733653 5.44929e-06 Final line search alpha, max atom move = 1 5.44929e-06 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23202 | 0.23202 | 0.23202 | 0.0 | 76.80 Neigh | 0.038716 | 0.038716 | 0.038716 | 0.0 | 12.82 Comm | 0.0097148 | 0.0097148 | 0.0097148 | 0.0 | 3.22 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.09 Other | | 0.02133 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1139904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139904 -524.04191 -524.04191 246.23598 -251.73871 89.530959 900.91569 -524.04191 0 1140000 -524.04726 -524.04726 -16.210159 -3.5777783 1.7361808 -46.788879 -524.04726 0 1140100 -524.04736 -524.04736 -10.104164 -9.8312489 6.113104 -26.594348 -524.04736 0 1140200 -524.04739 -524.04739 -4.2605607 2.7082552 -26.018967 10.529029 -524.04739 0 1140300 -524.0474 -524.0474 -1.3782732 -2.7303823 1.0736312 -2.4780685 -524.0474 0 1140400 -524.0474 -524.0474 0.004634228 -0.0024635896 0.0081341672 0.0082321063 -524.0474 0 1140424 -524.0474 -524.0474 0.006773926 0.010209897 0.004088866 0.0060230154 -524.0474 0 Loop time of 0.514968 on 1 procs for 520 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 = -524.04191025 -524.047395764 -524.047395764 Force two-norm initial, final = 0.817775 1.10852e-05 Force max component initial, final = 0.716742 8.12725e-06 Final line search alpha, max atom move = 1 8.12725e-06 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38723 | 0.38723 | 0.38723 | 0.0 | 75.20 Neigh | 0.074207 | 0.074207 | 0.074207 | 0.0 | 14.41 Comm | 0.017115 | 0.017115 | 0.017115 | 0.0 | 3.32 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.01 Modify | 0.00041533 | 0.00041533 | 0.00041533 | 0.0 | 0.08 Other | | 0.03594 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 190 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 : 1140424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140424 -523.93057 -523.93057 245.94467 -187.65029 79.875267 845.60903 -523.93057 0 1140500 -523.93529 -523.93529 27.92508 31.491653 52.965717 -0.68213109 -523.93529 0 1140600 -523.93536 -523.93536 -0.74468599 -0.80275913 -0.58663528 -0.84466358 -523.93536 0 1140700 -523.93536 -523.93536 0.44306358 0.47396257 0.19762613 0.65760204 -523.93536 0 1140800 -523.93536 -523.93536 -1.9380051 -0.52914761 -2.5006359 -2.7842318 -523.93536 0 1140900 -523.93536 -523.93536 -0.0007786071 -0.029584903 0.021348881 0.0059002009 -523.93536 0 1140926 -523.93536 -523.93536 5.8323607e-05 -0.006211985 0.0058576785 0.00052927732 -523.93536 0 Loop time of 0.455749 on 1 procs for 502 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.930569487 -523.935357663 -523.935357663 Force two-norm initial, final = 0.75601 7.36047e-06 Force max component initial, final = 0.673015 4.94664e-06 Final line search alpha, max atom move = 1 4.94664e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37726 | 0.37726 | 0.37726 | 0.0 | 82.78 Neigh | 0.029847 | 0.029847 | 0.029847 | 0.0 | 6.55 Comm | 0.013422 | 0.013422 | 0.013422 | 0.0 | 2.94 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00038242 | 0.00038242 | 0.00038242 | 0.0 | 0.08 Other | | 0.03476 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1140926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140926 -523.83283 -523.83283 260.54589 -69.779567 76.286888 775.13036 -523.83283 0 1141000 -523.83677 -523.83677 -65.14666 -64.813182 -47.532027 -83.09477 -523.83677 0 1141100 -523.83688 -523.83688 -0.63857913 -3.7812552 1.8728776 -0.0073597449 -523.83688 0 1141200 -523.83688 -523.83688 -0.42771434 0.57618628 -1.1796931 -0.67963624 -523.83688 0 1141300 -523.83689 -523.83689 -0.61485415 -3.6924677 2.2115845 -0.36367928 -523.83689 0 1141400 -523.83689 -523.83689 -0.013597159 0.056101322 -0.017454481 -0.079438319 -523.83689 0 1141500 -523.83689 -523.83689 0.019904342 0.018079133 0.0054998703 0.036134024 -523.83689 0 1141600 -523.83689 -523.83689 -0.006210188 -0.0049078027 -0.026845969 0.013123208 -523.83689 0 1141636 -523.83689 -523.83689 0.00084257339 0.0027469352 0.0020021734 -0.0022213884 -523.83689 0 Loop time of 0.629991 on 1 procs for 710 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.832829183 -523.836885496 -523.836885496 Force two-norm initial, final = 0.67912 6.20497e-06 Force max component initial, final = 0.617173 2.1882e-06 Final line search alpha, max atom move = 1 2.1882e-06 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52747 | 0.52747 | 0.52747 | 0.0 | 83.73 Neigh | 0.0341 | 0.0341 | 0.0341 | 0.0 | 5.41 Comm | 0.018662 | 0.018662 | 0.018662 | 0.0 | 2.96 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.08 Other | | 0.04915 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 86 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1141636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141636 -523.75297 -523.75297 315.66864 118.21482 111.29217 717.49893 -523.75297 0 1141700 -523.75641 -523.75641 -14.419741 2.6912974 -22.63564 -23.314881 -523.75641 0 1141800 -523.75649 -523.75649 1.8412021 -0.080236619 0.85101679 4.7528262 -523.75649 0 1141900 -523.75649 -523.75649 1.3886273 1.7515204 0.70661758 1.7077439 -523.75649 0 1142000 -523.75649 -523.75649 0.04070525 0.42563247 -0.1292869 -0.17422982 -523.75649 0 1142092 -523.75649 -523.75649 -9.0692443e-05 -0.00024866599 -0.00059427459 0.00057086325 -523.75649 0 Loop time of 0.423887 on 1 procs for 456 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 = -523.752974154 -523.75649259 -523.75649259 Force two-norm initial, final = 0.633253 7.58496e-07 Force max component initial, final = 0.571528 4.73582e-07 Final line search alpha, max atom move = 1 4.73582e-07 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33969 | 0.33969 | 0.33969 | 0.0 | 80.14 Neigh | 0.038827 | 0.038827 | 0.038827 | 0.0 | 9.16 Comm | 0.013179 | 0.013179 | 0.013179 | 0.0 | 3.11 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.01 Modify | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.08 Other | | 0.0318 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 98 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1142092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142092 -523.69565 -523.69565 372.84061 324.51949 139.51332 654.48902 -523.69565 0 1142100 -523.69746 -523.69746 397.27056 252.88263 737.00658 201.92247 -523.69746 0 1142200 -523.6986 -523.6986 -4.1027283 -1.4780264 -10.87236 0.042201387 -523.6986 0 1142300 -523.69862 -523.69862 -0.78253999 -5.6160697 2.1023905 1.1660592 -523.69862 0 1142400 -523.69863 -523.69863 -0.56536811 -0.62164084 -0.36669892 -0.70776458 -523.69863 0 1142500 -523.69863 -523.69863 -0.038188131 -0.0067899789 -0.027133159 -0.080641255 -523.69863 0 1142554 -523.69863 -523.69863 -0.0032512783 0.00019016862 0.00091947729 -0.010863481 -523.69863 0 Loop time of 0.42217 on 1 procs for 462 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 = -523.695654756 -523.698625608 -523.698625608 Force two-norm initial, final = 0.62726 1.1836e-05 Force max component initial, final = 0.521584 8.65844e-06 Final line search alpha, max atom move = 1 8.65844e-06 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34259 | 0.34259 | 0.34259 | 0.0 | 81.15 Neigh | 0.034617 | 0.034617 | 0.034617 | 0.0 | 8.20 Comm | 0.012882 | 0.012882 | 0.012882 | 0.0 | 3.05 Output | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.01 Modify | 0.00033951 | 0.00033951 | 0.00033951 | 0.0 | 0.08 Other | | 0.03168 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 1142554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142554 -523.66226 -523.66226 311.53497 296.18986 131.36494 507.0501 -523.66226 0 1142600 -523.66387 -523.66387 1.2059375 -2.6813763 60.334005 -54.034817 -523.66387 0 1142700 -523.66403 -523.66403 -0.57107707 -1.0182513 0.25508 -0.9500599 -523.66403 0 1142800 -523.66404 -523.66404 -2.9254899 -5.750505 0.49479716 -3.5207618 -523.66404 0 1142900 -523.66404 -523.66404 -0.13411707 -0.21992084 -0.018468174 -0.16396219 -523.66404 0 1143000 -523.66404 -523.66404 -0.0055989038 -0.0068235889 -0.0066201277 -0.0033529948 -523.66404 0 1143100 -523.66404 -523.66404 -0.00024908095 -0.0003136916 -0.00032619674 -0.00010735451 -523.66404 0 1143102 -523.66404 -523.66404 -3.6081399e-05 -0.00098292329 0.0010473095 -0.00017263043 -523.66404 0 Loop time of 0.483911 on 1 procs for 548 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.66225645 -523.664036843 -523.664036843 Force two-norm initial, final = 0.502241 1.16031e-06 Force max component initial, final = 0.404296 8.35432e-07 Final line search alpha, max atom move = 1 8.35432e-07 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40737 | 0.40737 | 0.40737 | 0.0 | 84.18 Neigh | 0.024319 | 0.024319 | 0.024319 | 0.0 | 5.03 Comm | 0.013986 | 0.013986 | 0.013986 | 0.0 | 2.89 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.02 Modify | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.08 Other | | 0.03777 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1143102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143102 -523.64587 -523.64587 124.56616 32.551863 67.646652 273.49997 -523.64587 0 1143200 -523.64637 -523.64637 7.8253864 9.2450865 6.8839895 7.3470833 -523.64637 0 1143300 -523.64637 -523.64637 -0.76297758 0.46888245 -1.0830208 -1.6747944 -523.64637 0 1143400 -523.64637 -523.64637 1.4293413 1.6004907 2.5948132 0.092719881 -523.64637 0 1143500 -523.64637 -523.64637 -0.23190709 0.072465336 -0.3656344 -0.4025522 -523.64637 0 1143600 -523.64637 -523.64637 0.00044827211 -0.00054897595 0.019682155 -0.017788363 -523.64637 0 1143653 -523.64637 -523.64637 0.001868127 -0.00074637653 0.0014104112 0.0049403462 -523.64637 0 Loop time of 0.484857 on 1 procs for 551 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.645870583 -523.646373648 -523.646373648 Force two-norm initial, final = 0.237955 1.21088e-05 Force max component initial, final = 0.21817 3.94091e-06 Final line search alpha, max atom move = 1 3.94091e-06 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40846 | 0.40846 | 0.40846 | 0.0 | 84.24 Neigh | 0.024217 | 0.024217 | 0.024217 | 0.0 | 4.99 Comm | 0.014031 | 0.014031 | 0.014031 | 0.0 | 2.89 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.01 Modify | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.08 Other | | 0.03771 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1143653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143653 -523.64147 -523.64147 40.303969 23.696031 -7.0127966 104.22867 -523.64147 0 1143700 -523.64152 -523.64152 7.3477112 1.4566492 13.216441 7.3700434 -523.64152 0 1143800 -523.64153 -523.64153 0.67129527 1.0462534 -0.9835571 1.9511895 -523.64153 0 1143900 -523.64153 -523.64153 0.24382447 0.29644421 0.22432105 0.21070815 -523.64153 0 1144000 -523.64153 -523.64153 0.050288621 0.15547787 -0.0020520033 -0.0025600031 -523.64153 0 1144095 -523.64153 -523.64153 2.9599994e-05 5.136397e-05 3.1580163e-05 5.8558483e-06 -523.64153 0 Loop time of 0.370449 on 1 procs for 442 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 = -523.641470062 -523.641528223 -523.641528223 Force two-norm initial, final = 0.0881545 7.42464e-08 Force max component initial, final = 0.0831608 4.09846e-08 Final line search alpha, max atom move = 1 4.09846e-08 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32336 | 0.32336 | 0.32336 | 0.0 | 87.29 Neigh | 0.0062721 | 0.0062721 | 0.0062721 | 0.0 | 1.69 Comm | 0.010221 | 0.010221 | 0.010221 | 0.0 | 2.76 Output | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.01 Modify | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.08 Other | | 0.03024 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1144095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144095 -523.64874 -523.64874 -31.118739 41.259501 -55.234949 -79.38077 -523.64874 0 1144100 -523.64877 -523.64877 -0.97807976 42.805791 -6.3391246 -39.400906 -523.64877 0 1144200 -523.6488 -523.6488 -3.5093421 -4.7768021 -4.1149993 -1.6362251 -523.6488 0 1144300 -523.6488 -523.6488 -0.054907298 -0.24100209 0.58406405 -0.50778385 -523.6488 0 1144397 -523.6488 -523.6488 0.053230216 -0.004983007 0.066424244 0.098249411 -523.6488 0 Loop time of 0.262469 on 1 procs for 302 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 = -523.648744889 -523.648804101 -523.648804101 Force two-norm initial, final = 0.0880119 0.000114723 Force max component initial, final = 0.0633402 7.83962e-05 Final line search alpha, max atom move = 1 7.83962e-05 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22204 | 0.22204 | 0.22204 | 0.0 | 84.60 Neigh | 0.011745 | 0.011745 | 0.011745 | 0.0 | 4.47 Comm | 0.0075912 | 0.0075912 | 0.0075912 | 0.0 | 2.89 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.01 Modify | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.08 Other | | 0.02083 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1144397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144397 -523.66835 -523.66835 -145.51001 6.1260413 -125.56767 -317.0884 -523.66835 0 1144400 -523.66842 -523.66842 187.15489 -152.71025 320.40338 393.77153 -523.66842 0 1144500 -523.66901 -523.66901 -3.9605644 16.977751 -25.447153 -3.4122912 -523.66901 0 1144600 -523.66902 -523.66902 -0.62556276 -1.9199694 0.12281772 -0.07953662 -523.66902 0 1144700 -523.66902 -523.66902 -0.023859714 0.25808774 -0.38020564 0.050538761 -523.66902 0 1144800 -523.66902 -523.66902 -0.0039960698 -0.0097300186 -0.01621226 0.013954069 -523.66902 0 1144900 -523.66902 -523.66902 0.014102188 0.026197409 0.040458757 -0.024349601 -523.66902 0 1144924 -523.66902 -523.66902 -0.00078742994 0.00032947457 -0.00024723891 -0.0024445255 -523.66902 0 Loop time of 0.457404 on 1 procs for 527 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.668352572 -523.669016648 -523.669016648 Force two-norm initial, final = 0.284144 2.13491e-06 Force max component initial, final = 0.252997 1.9504e-06 Final line search alpha, max atom move = 1 1.9504e-06 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38583 | 0.38583 | 0.38583 | 0.0 | 84.35 Neigh | 0.021835 | 0.021835 | 0.021835 | 0.0 | 4.77 Comm | 0.013357 | 0.013357 | 0.013357 | 0.0 | 2.92 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.08 Other | | 0.03592 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1144924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144924 -523.70508 -523.70508 -367.35782 -274.3635 -184.39878 -643.31118 -523.70508 0 1145000 -523.70736 -523.70736 7.1277557 -7.8216358 40.83333 -11.628427 -523.70736 0 1145100 -523.70749 -523.70749 4.4368329 7.9506897 6.6870576 -1.3272487 -523.70749 0 1145200 -523.7075 -523.7075 -0.0045171223 -0.069817843 0.039414236 0.01685224 -523.7075 0 1145300 -523.7075 -523.7075 1.1018998 2.2279237 1.252765 -0.17498928 -523.7075 0 1145344 -523.7075 -523.7075 0.016220144 0.013303678 0.013099628 0.022257128 -523.7075 0 Loop time of 0.396776 on 1 procs for 420 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.705084761 -523.707497099 -523.707497099 Force two-norm initial, final = 0.598189 4.09409e-05 Force max component initial, final = 0.513152 1.77523e-05 Final line search alpha, max atom move = 1 1.77523e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30914 | 0.30914 | 0.30914 | 0.0 | 77.91 Neigh | 0.044933 | 0.044933 | 0.044933 | 0.0 | 11.32 Comm | 0.012838 | 0.012838 | 0.012838 | 0.0 | 3.24 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00034761 | 0.00034761 | 0.00034761 | 0.0 | 0.09 Other | | 0.02945 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 114 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1145344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145344 -523.76648 -523.76648 -449.18643 -299.0961 -194.07083 -854.39235 -523.76648 0 1145400 -523.77005 -523.77005 15.192754 64.762964 4.1784961 -23.363197 -523.77005 0 1145500 -523.77029 -523.77029 3.0770739 7.3711858 8.8171547 -6.9571187 -523.77029 0 1145600 -523.77029 -523.77029 2.2973389 4.5743416 0.020515485 2.2971596 -523.77029 0 1145700 -523.77029 -523.77029 -0.17409681 -1.164256 2.6267975 -1.9848319 -523.77029 0 1145800 -523.77029 -523.77029 0.044828092 0.28710448 0.257908 -0.41052821 -523.77029 0 1145900 -523.77029 -523.77029 0.0056247682 0.0067032163 0.015199343 -0.0050282544 -523.77029 0 1146000 -523.77029 -523.77029 0.016729477 0.014364598 0.022634503 0.013189331 -523.77029 0 1146066 -523.77029 -523.77029 0.004208855 0.026694726 -0.016952127 0.002883966 -523.77029 0 Loop time of 0.633162 on 1 procs for 722 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.766476743 -523.770290918 -523.770290918 Force two-norm initial, final = 0.768537 3.00119e-05 Force max component initial, final = 0.68118 2.12722e-05 Final line search alpha, max atom move = 1 2.12722e-05 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52903 | 0.52903 | 0.52903 | 0.0 | 83.55 Neigh | 0.034642 | 0.034642 | 0.034642 | 0.0 | 5.47 Comm | 0.018865 | 0.018865 | 0.018865 | 0.0 | 2.98 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.01 Modify | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.09 Other | | 0.05 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 1146066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146066 -523.85134 -523.85134 -415.03963 -106.10172 -166.30467 -972.71251 -523.85134 0 1146100 -523.85522 -523.85522 58.67684 44.434335 37.962098 93.634086 -523.85522 0 1146200 -523.85582 -523.85582 -1.8461185 2.1802191 -6.1563663 -1.5622083 -523.85582 0 1146300 -523.85582 -523.85582 6.0468618 0.52194479 5.2629848 12.355656 -523.85582 0 1146400 -523.85582 -523.85582 -1.1671352 -3.9414686 0.34282978 0.097233115 -523.85582 0 1146500 -523.85582 -523.85582 0.066613386 0.091836294 0.071815114 0.036188749 -523.85582 0 1146579 -523.85582 -523.85582 -0.01155095 -0.0010289829 -0.036546647 0.0029227804 -523.85582 0 Loop time of 0.474877 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 = -523.8513398 -523.855824579 -523.855824579 Force two-norm initial, final = 0.82925 3.23197e-05 Force max component initial, final = 0.775074 2.91077e-05 Final line search alpha, max atom move = 1 2.91077e-05 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38546 | 0.38546 | 0.38546 | 0.0 | 81.17 Neigh | 0.03773 | 0.03773 | 0.03773 | 0.0 | 7.95 Comm | 0.014643 | 0.014643 | 0.014643 | 0.0 | 3.08 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.08 Other | | 0.03659 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1146579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146579 -523.95435 -523.95435 -387.7877 59.831682 -130.19248 -1093.0023 -523.95435 0 1146600 -523.95858 -523.95858 -236.28634 -126.77486 -435.1492 -146.93497 -523.95858 0 1146700 -523.95954 -523.95954 35.534961 104.50893 94.792933 -92.696979 -523.95954 0 1146800 -523.95956 -523.95956 -1.0678484 -7.4259644 1.358035 2.8643843 -523.95956 0 1146900 -523.95956 -523.95956 -1.9812776 -2.9212268 0.19131882 -3.2139249 -523.95956 0 1147000 -523.95956 -523.95956 -0.040580593 -0.048203998 -0.028634045 -0.044903735 -523.95956 0 1147100 -523.95956 -523.95956 0.0001635595 -0.00030595641 0.00054223761 0.00025439729 -523.95956 0 1147200 -523.95956 -523.95956 -1.8499119e-05 -6.5481697e-07 -4.2824015e-05 -1.2018527e-05 -523.95956 0 1147215 -523.95956 -523.95956 -3.97711e-05 -6.2826151e-05 -7.0486822e-05 1.3999672e-05 -523.95956 0 Loop time of 0.555958 on 1 procs for 636 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.954351106 -523.959560552 -523.959560552 Force two-norm initial, final = 0.922057 1.27142e-07 Force max component initial, final = 0.87048 5.61144e-08 Final line search alpha, max atom move = 1 5.61144e-08 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46755 | 0.46755 | 0.46755 | 0.0 | 84.10 Neigh | 0.02819 | 0.02819 | 0.02819 | 0.0 | 5.07 Comm | 0.016246 | 0.016246 | 0.016246 | 0.0 | 2.92 Output | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.02 Modify | 0.00046515 | 0.00046515 | 0.00046515 | 0.0 | 0.08 Other | | 0.04343 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1147215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147215 -524.07091 -524.07091 -404.07858 151.13668 -132.01716 -1231.3552 -524.07091 0 1147300 -524.07696 -524.07696 14.595602 23.195628 56.770307 -36.179128 -524.07696 0 1147400 -524.07709 -524.07709 2.9340485 4.677407 -0.43677724 4.5615159 -524.07709 0 1147500 -524.0771 -524.0771 -0.95512546 0.38837024 -1.1228335 -2.1309131 -524.0771 0 1147586 -524.0771 -524.0771 0.0045858984 0.0057718148 0.0041730896 0.0038127909 -524.0771 0 Loop time of 0.365119 on 1 procs for 371 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.070907862 -524.077095362 -524.077095362 Force two-norm initial, final = 1.0422 1.81486e-05 Force max component initial, final = 0.980213 4.59187e-06 Final line search alpha, max atom move = 1 4.59187e-06 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2748 | 0.2748 | 0.2748 | 0.0 | 75.26 Neigh | 0.052083 | 0.052083 | 0.052083 | 0.0 | 14.26 Comm | 0.012202 | 0.012202 | 0.012202 | 0.0 | 3.34 Output | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.01 Modify | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.08 Other | | 0.02571 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 133 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 : 1147586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147586 -524.19704 -524.19704 -437.70053 186.38667 -143.40928 -1356.079 -524.19704 0 1147600 -524.20299 -524.20299 -119.73415 -26.265168 36.46623 -369.40351 -524.20299 0 1147700 -524.20419 -524.20419 -0.41077521 -5.4506968 -5.4615971 9.6799683 -524.20419 0 1147800 -524.20421 -524.20421 0.48737625 -0.93891978 1.2676324 1.1334161 -524.20421 0 1147900 -524.20421 -524.20421 -0.42574729 -0.59378044 -0.47280891 -0.21065253 -524.20421 0 1148000 -524.20421 -524.20421 -9.773286e-05 0.00037760151 0.0003604131 -0.0010312132 -524.20421 0 1148074 -524.20421 -524.20421 -1.8039305e-05 4.3648948e-05 -7.4781158e-05 -2.2985704e-05 -524.20421 0 Loop time of 0.436536 on 1 procs for 488 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.19703997 -524.204207293 -524.204207293 Force two-norm initial, final = 1.14843 7.45424e-08 Force max component initial, final = 1.07901 5.94817e-08 Final line search alpha, max atom move = 1 5.94817e-08 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35512 | 0.35512 | 0.35512 | 0.0 | 81.35 Neigh | 0.034247 | 0.034247 | 0.034247 | 0.0 | 7.85 Comm | 0.013492 | 0.013492 | 0.013492 | 0.0 | 3.09 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.01 Modify | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.08 Other | | 0.03325 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1148074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148074 -524.32894 -524.32894 -548.12533 106.9748 -131.48056 -1619.8702 -524.32894 0 1148100 -524.33723 -524.33723 63.798244 173.11231 5.3318189 12.950606 -524.33723 0 1148200 -524.33859 -524.33859 7.5163897 8.2202655 8.5651942 5.7637094 -524.33859 0 1148300 -524.33861 -524.33861 -0.441782 -0.65514467 -0.35885312 -0.31134822 -524.33861 0 1148400 -524.33861 -524.33861 -0.14603508 -0.6152716 0.30176359 -0.12459723 -524.33861 0 1148478 -524.33861 -524.33861 0.00063017642 0.018145853 -0.031254423 0.014999099 -524.33861 0 Loop time of 0.363905 on 1 procs for 404 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.32893828 -524.338610485 -524.338610485 Force two-norm initial, final = 1.34958 5.74491e-05 Force max component initial, final = 1.28832 2.48444e-05 Final line search alpha, max atom move = 1 2.48444e-05 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29274 | 0.29274 | 0.29274 | 0.0 | 80.44 Neigh | 0.031757 | 0.031757 | 0.031757 | 0.0 | 8.73 Comm | 0.011453 | 0.011453 | 0.011453 | 0.0 | 3.15 Output | 4.7445e-05 | 4.7445e-05 | 4.7445e-05 | 0.0 | 0.01 Modify | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.08 Other | | 0.02762 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1148478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148478 -524.47172 -524.47172 -751.37011 -143.14091 -140.14636 -1970.8231 -524.47172 0 1148500 -524.48161 -524.48161 -324.42603 -170.25333 -374.1362 -428.88856 -524.48161 0 1148600 -524.48421 -524.48421 -0.73152556 31.866943 -11.393955 -22.667565 -524.48421 0 1148700 -524.48435 -524.48435 0.25958799 0.10426725 0.061456047 0.61304067 -524.48435 0 1148800 -524.48435 -524.48435 -0.014583691 -0.11703912 0.10224358 -0.028955529 -524.48435 0 1148870 -524.48435 -524.48435 -0.062449278 -0.10958065 -0.018840131 -0.058927059 -524.48435 0 Loop time of 0.375844 on 1 procs for 392 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.471717741 -524.484354756 -524.484354756 Force two-norm initial, final = 1.63032 0.000122843 Force max component initial, final = 1.56648 8.70256e-05 Final line search alpha, max atom move = 1 8.70256e-05 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28568 | 0.28568 | 0.28568 | 0.0 | 76.01 Neigh | 0.049976 | 0.049976 | 0.049976 | 0.0 | 13.30 Comm | 0.012645 | 0.012645 | 0.012645 | 0.0 | 3.36 Output | 4.9591e-05 | 4.9591e-05 | 4.9591e-05 | 0.0 | 0.01 Modify | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.08 Other | | 0.0272 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 130 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 : 1148870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148870 -524.62547 -524.62547 -741.16981 -223.75296 -84.793073 -1914.9634 -524.62547 0 1148900 -524.63535 -524.63535 -31.494801 -239.473 17.600753 127.38784 -524.63535 0 1149000 -524.6367 -524.6367 15.07487 25.216122 20.096171 -0.087682391 -524.6367 0 1149100 -524.63672 -524.63672 8.22492 16.91129 4.7639681 2.9995021 -524.63672 0 1149200 -524.63672 -524.63672 -0.84768271 -0.62088503 -1.0643638 -0.85779928 -524.63672 0 1149300 -524.63672 -524.63672 -0.2231427 -0.028714233 -0.31063201 -0.33008184 -524.63672 0 1149343 -524.63672 -524.63672 -0.045614492 -0.12396013 -0.060705036 0.047821686 -524.63672 0 Loop time of 0.438657 on 1 procs for 473 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 = -524.625467816 -524.636722982 -524.636722982 Force two-norm initial, final = 1.58907 0.000116087 Force max component initial, final = 1.521 9.83874e-05 Final line search alpha, max atom move = 1 9.83874e-05 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34319 | 0.34319 | 0.34319 | 0.0 | 78.24 Neigh | 0.047807 | 0.047807 | 0.047807 | 0.0 | 10.90 Comm | 0.014304 | 0.014304 | 0.014304 | 0.0 | 3.26 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.08 Other | | 0.03293 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 124 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1149343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149343 -524.77483 -524.77483 -689.57147 -345.71642 -43.662221 -1679.3358 -524.77483 0 1149400 -524.78291 -524.78291 -63.030985 -3.8501904 -92.942431 -92.300335 -524.78291 0 1149500 -524.78333 -524.78333 -6.4910262 -8.4426818 -7.4483843 -3.5820127 -524.78333 0 1149600 -524.78334 -524.78334 1.8019602 1.1535669 0.79572508 3.4565885 -524.78334 0 1149700 -524.78334 -524.78334 -1.0100056 0.58293105 0.61121963 -4.2241675 -524.78334 0 1149800 -524.78334 -524.78334 0.017236429 0.007365554 0.048127164 -0.0037834329 -524.78334 0 1149804 -524.78334 -524.78334 0.013109475 0.016388352 0.024085875 -0.0011458002 -524.78334 0 Loop time of 0.418305 on 1 procs for 461 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 = -524.774834016 -524.783338543 -524.783338543 Force two-norm initial, final = 1.41551 3.63593e-05 Force max component initial, final = 1.33302 1.91087e-05 Final line search alpha, max atom move = 1 1.91087e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33522 | 0.33522 | 0.33522 | 0.0 | 80.14 Neigh | 0.037161 | 0.037161 | 0.037161 | 0.0 | 8.88 Comm | 0.013338 | 0.013338 | 0.013338 | 0.0 | 3.19 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.01 Modify | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.07 Other | | 0.03221 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1149804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149804 -524.9057 -524.9057 -551.60789 -393.17992 72.932301 -1334.5761 -524.9057 0 1149900 -524.91099 -524.91099 -8.1709312 -8.8403487 -6.7405421 -8.9319028 -524.91099 0 1150000 -524.91102 -524.91102 0.87372397 -0.37524658 5.4908212 -2.4944027 -524.91102 0 1150100 -524.91102 -524.91102 -0.0063363129 0.01364807 0.0049183875 -0.037575396 -524.91102 0 1150172 -524.91102 -524.91102 -0.006754561 -0.0096847553 -0.0027695094 -0.0078094182 -524.91102 0 Loop time of 0.330388 on 1 procs for 368 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 = -524.905703011 -524.911021145 -524.911021145 Force two-norm initial, final = 1.151 1.48398e-05 Force max component initial, final = 1.05882 7.68106e-06 Final line search alpha, max atom move = 1 7.68106e-06 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26695 | 0.26695 | 0.26695 | 0.0 | 80.80 Neigh | 0.027586 | 0.027586 | 0.027586 | 0.0 | 8.35 Comm | 0.0103 | 0.0103 | 0.0103 | 0.0 | 3.12 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.01 Modify | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.08 Other | | 0.02525 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1150172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150172 -525.00477 -525.00477 -375.96136 -418.77657 225.31393 -934.42144 -525.00477 0 1150200 -525.00712 -525.00712 -84.575236 -100.51034 -93.317495 -59.897873 -525.00712 0 1150300 -525.00737 -525.00737 1.7050144 0.9979042 -13.489267 17.606406 -525.00737 0 1150400 -525.00738 -525.00738 -0.54889031 -0.24924022 0.83827413 -2.2357048 -525.00738 0 1150500 -525.00738 -525.00738 0.14743004 0.52476788 0.12062413 -0.20310188 -525.00738 0 1150600 -525.00738 -525.00738 0.00034968872 -0.0042523013 0.0017351346 0.0035662328 -525.00738 0 1150624 -525.00738 -525.00738 2.0271088e-06 -1.0727947e-05 -1.0824445e-05 2.7633718e-05 -525.00738 0 Loop time of 0.4107 on 1 procs for 452 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 = -525.004767675 -525.007380512 -525.007380512 Force two-norm initial, final = 0.863041 6.0461e-08 Force max component initial, final = 0.741079 2.19174e-08 Final line search alpha, max atom move = 1 2.19174e-08 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32744 | 0.32744 | 0.32744 | 0.0 | 79.73 Neigh | 0.038893 | 0.038893 | 0.038893 | 0.0 | 9.47 Comm | 0.013071 | 0.013071 | 0.013071 | 0.0 | 3.18 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.01 Modify | 0.00030756 | 0.00030756 | 0.00030756 | 0.0 | 0.07 Other | | 0.03092 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19591 ave 19591 max 19591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19591 Ave neighs/atom = 168.888 Neighbor list builds = 102 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 : 1150624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150624 -525.06402 -525.06402 -216.94217 -470.23129 354.22359 -534.81881 -525.06402 0 1150700 -525.06491 -525.06491 -15.113378 -14.302601 -17.311611 -13.725923 -525.06491 0 1150800 -525.06491 -525.06491 -0.0095923687 0.04171242 0.21131774 -0.28180727 -525.06491 0 1150895 -525.06491 -525.06491 -0.045085758 -0.059783562 -0.023389707 -0.052084004 -525.06491 0 Loop time of 0.245728 on 1 procs for 271 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 = -525.06401556 -525.064912999 -525.064912999 Force two-norm initial, final = 0.644773 6.68819e-05 Force max component initial, final = 0.424062 4.74048e-05 Final line search alpha, max atom move = 1 4.74048e-05 Iterations, force evaluations = 271 542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19853 | 0.19853 | 0.19853 | 0.0 | 80.79 Neigh | 0.020635 | 0.020635 | 0.020635 | 0.0 | 8.40 Comm | 0.0076029 | 0.0076029 | 0.0076029 | 0.0 | 3.09 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.01 Modify | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.08 Other | | 0.01875 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 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 : 1150895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150895 -525.08208 -525.08208 -80.727154 -522.18714 444.04531 -164.03963 -525.08208 0 1150900 -525.08222 -525.08222 -36.896841 -84.611991 -27.988127 1.909595 -525.08222 0 1151000 -525.08225 -525.08225 -2.531016 -2.1349454 -2.5576016 -2.9005009 -525.08225 0 1151100 -525.08225 -525.08225 -1.5023781 -2.2986084 -0.61502728 -1.5934986 -525.08225 0 1151200 -525.08225 -525.08225 -0.52463395 -0.35849862 -0.67201169 -0.54339154 -525.08225 0 1151300 -525.08225 -525.08225 0.018779664 0.022243638 0.0094330504 0.024662304 -525.08225 0 1151360 -525.08225 -525.08225 0.015078487 0.05134051 -0.011176277 0.0050712266 -525.08225 0 Loop time of 0.38719 on 1 procs for 465 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.082083753 -525.082248208 -525.082248208 Force two-norm initial, final = 0.560271 5.69209e-05 Force max component initial, final = 0.413994 4.07107e-05 Final line search alpha, max atom move = 1 4.07107e-05 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33806 | 0.33806 | 0.33806 | 0.0 | 87.31 Neigh | 0.0062163 | 0.0062163 | 0.0062163 | 0.0 | 1.61 Comm | 0.010812 | 0.010812 | 0.010812 | 0.0 | 2.79 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00035048 | 0.00035048 | 0.00035048 | 0.0 | 0.09 Other | | 0.03169 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 1151360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151360 -525.06336 -525.06336 39.895125 -533.95326 494.80894 158.82969 -525.06336 0 1151400 -525.06353 -525.06353 -1.7819 -6.0775284 1.7529285 -1.0211 -525.06353 0 1151500 -525.06353 -525.06353 -0.13407272 -0.54337946 0.045444827 0.095716465 -525.06353 0 1151600 -525.06353 -525.06353 -0.043400951 -0.12559893 -0.7248211 0.72021717 -525.06353 0 1151700 -525.06353 -525.06353 0.1525502 0.25596028 -0.3265851 0.52827541 -525.06353 0 1151772 -525.06353 -525.06353 -0.0011267664 -0.0059230082 -0.0065030548 0.0090457639 -525.06353 0 Loop time of 0.346639 on 1 procs for 412 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 = -525.06335534 -525.063530855 -525.063530855 Force two-norm initial, final = 0.592138 2.1332e-05 Force max component initial, final = 0.423304 7.17102e-06 Final line search alpha, max atom move = 1 7.17102e-06 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29995 | 0.29995 | 0.29995 | 0.0 | 86.53 Neigh | 0.0085633 | 0.0085633 | 0.0085633 | 0.0 | 2.47 Comm | 0.0098057 | 0.0098057 | 0.0098057 | 0.0 | 2.83 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.09 Other | | 0.02797 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1151772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151772 -525.09665 -525.09665 -101.94674 -25.250121 11.510171 -292.10028 -525.09665 0 1151800 -525.09688 -525.09688 -6.344201 -25.726071 21.480923 -14.787454 -525.09688 0 1151900 -525.09691 -525.09691 0.6534383 0.23527502 0.87619163 0.84884826 -525.09691 0 1152000 -525.09691 -525.09691 0.0013890215 0.006307778 0.022127175 -0.024267889 -525.09691 0 1152008 -525.09691 -525.09691 0.04573628 0.078548128 -0.031218714 0.089879427 -525.09691 0 Loop time of 0.21118 on 1 procs for 236 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 = -525.096653334 -525.096906751 -525.096906751 Force two-norm initial, final = 0.244294 0.000103791 Force max component initial, final = 0.231574 7.1258e-05 Final line search alpha, max atom move = 1 7.1258e-05 Iterations, force evaluations = 236 472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17481 | 0.17481 | 0.17481 | 0.0 | 82.78 Neigh | 0.013201 | 0.013201 | 0.013201 | 0.0 | 6.25 Comm | 0.0063865 | 0.0063865 | 0.0063865 | 0.0 | 3.02 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.02 Modify | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.09 Other | | 0.01654 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 1152008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152008 -525.05404 -525.05404 146.66529 -483.48777 542.10358 381.38008 -525.05404 0 1152100 -525.05455 -525.05455 -12.536068 -2.4599792 -16.199376 -18.948848 -525.05455 0 1152200 -525.05455 -525.05455 -2.3856222 -3.6179561 -5.2421789 1.7032683 -525.05455 0 1152300 -525.05456 -525.05456 -0.89461582 -2.5041187 0.019226508 -0.19895525 -525.05456 0 1152400 -525.05456 -525.05456 0.080779938 0.059577789 0.030714772 0.15204725 -525.05456 0 1152500 -525.05456 -525.05456 -0.0050111413 -0.0048519311 -0.0050864395 -0.0050950533 -525.05456 0 1152539 -525.05456 -525.05456 -3.2622966e-05 -0.00016221464 -0.00020007354 0.00026441928 -525.05456 0 Loop time of 0.472111 on 1 procs for 531 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.054040479 -525.054555207 -525.054555207 Force two-norm initial, final = 0.657598 6.30961e-07 Force max component initial, final = 0.42975 2.0961e-07 Final line search alpha, max atom move = 1 2.0961e-07 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3865 | 0.3865 | 0.3865 | 0.0 | 81.87 Neigh | 0.019523 | 0.019523 | 0.019523 | 0.0 | 4.14 Comm | 0.013304 | 0.013304 | 0.013304 | 0.0 | 2.82 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00038362 | 0.00038362 | 0.00038362 | 0.0 | 0.08 Other | | 0.05234 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 50 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1152539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152539 -524.99314 -524.99314 266.84386 -316.38648 528.64389 588.27416 -524.99314 0 1152600 -524.99415 -524.99415 5.0835349 9.137871 7.9697843 -1.8570506 -524.99415 0 1152700 -524.99418 -524.99418 -0.28019956 -0.48739903 -0.33784408 -0.01535558 -524.99418 0 1152800 -524.99418 -524.99418 -0.097735968 0.03754352 0.10671745 -0.43746888 -524.99418 0 1152900 -524.99418 -524.99418 0.03761864 0.010358381 0.035089127 0.067408413 -524.99418 0 1153000 -524.99418 -524.99418 -0.0023479546 0.018399399 -0.014978745 -0.010464518 -524.99418 0 1153100 -524.99418 -524.99418 -0.00081788059 -0.00071470373 -0.00043275969 -0.0013061784 -524.99418 0 1153200 -524.99418 -524.99418 -1.8944956e-07 -4.8395018e-09 -9.7356369e-07 4.100545e-07 -524.99418 0 1153236 -524.99418 -524.99418 3.4114848e-06 1.1292377e-05 -5.0901399e-06 4.0322174e-06 -524.99418 0 Loop time of 0.601155 on 1 procs for 697 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.993135108 -524.994180406 -524.994180406 Force two-norm initial, final = 0.691224 1.03549e-08 Force max component initial, final = 0.46639 8.95573e-09 Final line search alpha, max atom move = 1 8.95573e-09 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50834 | 0.50834 | 0.50834 | 0.0 | 84.56 Neigh | 0.026131 | 0.026131 | 0.026131 | 0.0 | 4.35 Comm | 0.017727 | 0.017727 | 0.017727 | 0.0 | 2.95 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.08 Other | | 0.04836 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 66 Dangerous builds = 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 : 1153236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153236 -524.92686 -524.92686 403.48154 -25.83724 495.99234 740.28952 -524.92686 0 1153300 -524.92839 -524.92839 -16.402263 -102.54852 13.299749 40.041979 -524.92839 0 1153400 -524.92843 -524.92843 0.21700608 -0.017244591 -1.7325071 2.40077 -524.92843 0 1153500 -524.92843 -524.92843 0.28322982 0.36030598 0.34251674 0.14686674 -524.92843 0 1153600 -524.92843 -524.92843 -0.014234929 0.26041149 -0.33487052 0.03175425 -524.92843 0 1153630 -524.92843 -524.92843 0.0073981214 0.0072990493 0.0075499974 0.0073453176 -524.92843 0 Loop time of 0.350008 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 = -524.926859763 -524.9284288 -524.9284288 Force two-norm initial, final = 0.72957 1.06953e-05 Force max component initial, final = 0.587 5.98755e-06 Final line search alpha, max atom move = 1 5.98755e-06 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28796 | 0.28796 | 0.28796 | 0.0 | 82.27 Neigh | 0.0237 | 0.0237 | 0.0237 | 0.0 | 6.77 Comm | 0.010655 | 0.010655 | 0.010655 | 0.0 | 3.04 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.02 Modify | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.08 Other | | 0.02735 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 60 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1153630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153630 -524.86803 -524.86803 523.74366 302.99423 442.3756 825.86116 -524.86803 0 1153700 -524.86992 -524.86992 -11.18103 -13.103579 16.431216 -36.870725 -524.86992 0 1153800 -524.86994 -524.86994 2.2414096 1.3292781 2.2478704 3.1470804 -524.86994 0 1153900 -524.86994 -524.86994 0.19764008 0.2974685 0.73055782 -0.43510607 -524.86994 0 1154000 -524.86994 -524.86994 0.21239668 0.25732274 0.24843889 0.1314284 -524.86994 0 1154096 -524.86994 -524.86994 0.007382901 0.004167125 0.074859955 -0.056878377 -524.86994 0 Loop time of 0.40968 on 1 procs for 466 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.868030715 -524.869939888 -524.869939888 Force two-norm initial, final = 0.804492 9.03344e-05 Force max component initial, final = 0.655012 5.93919e-05 Final line search alpha, max atom move = 1 5.93919e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34006 | 0.34006 | 0.34006 | 0.0 | 83.01 Neigh | 0.024358 | 0.024358 | 0.024358 | 0.0 | 5.95 Comm | 0.012446 | 0.012446 | 0.012446 | 0.0 | 3.04 Output | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.01 Modify | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.08 Other | | 0.03242 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1154096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154096 -524.82469 -524.82469 472.77848 304.34934 341.72263 772.26345 -524.82469 0 1154100 -524.8254 -524.8254 -253.60648 -673.84762 -637.60462 550.63279 -524.8254 0 1154200 -524.82623 -524.82623 -24.049273 -28.656058 -29.970331 -13.521429 -524.82623 0 1154300 -524.82623 -524.82623 -0.087570806 -0.10239892 0.15254377 -0.31285726 -524.82623 0 1154400 -524.82623 -524.82623 -0.27081398 -0.23942556 -0.31199341 -0.26102298 -524.82623 0 1154500 -524.82623 -524.82623 0.0095578012 -0.074601274 0.084300752 0.018973926 -524.82623 0 1154600 -524.82623 -524.82623 2.1366189e-06 2.8491741e-06 1.3307356e-06 2.2299469e-06 -524.82623 0 1154700 -524.82623 -524.82623 1.7079185e-08 1.580478e-07 -9.6310491e-08 -1.049976e-08 -524.82623 0 1154712 -524.82623 -524.82623 1.4297134e-08 4.7540326e-08 -1.4813866e-08 1.0164942e-08 -524.82623 0 Loop time of 0.531661 on 1 procs for 616 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.824686565 -524.82623381 -524.82623381 Force two-norm initial, final = 0.731101 4.30906e-11 Force max component initial, final = 0.612702 3.77256e-11 Final line search alpha, max atom move = 1 3.77256e-11 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44768 | 0.44768 | 0.44768 | 0.0 | 84.20 Neigh | 0.025818 | 0.025818 | 0.025818 | 0.0 | 4.86 Comm | 0.015586 | 0.015586 | 0.015586 | 0.0 | 2.93 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.09 Other | | 0.04202 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1154712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154712 -524.79344 -524.79344 244.95844 -75.412153 209.36539 600.92209 -524.79344 0 1154800 -524.7942 -524.7942 -3.4010617 -3.6756642 -2.0311988 -4.4963219 -524.7942 0 1154900 -524.79421 -524.79421 0.30800066 0.76883957 -0.39255468 0.54771709 -524.79421 0 1155000 -524.79421 -524.79421 -0.2609492 -0.34096386 -0.26882438 -0.17305935 -524.79421 0 1155097 -524.79421 -524.79421 0.00025326841 0.0032553805 0.00024480384 -0.0027403791 -524.79421 0 Loop time of 0.332279 on 1 procs for 385 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.793436646 -524.794212721 -524.794212721 Force two-norm initial, final = 0.519053 1.20581e-05 Force max component initial, final = 0.476904 3.23758e-06 Final line search alpha, max atom move = 1 3.23758e-06 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27873 | 0.27873 | 0.27873 | 0.0 | 83.88 Neigh | 0.017146 | 0.017146 | 0.017146 | 0.0 | 5.16 Comm | 0.0098002 | 0.0098002 | 0.0098002 | 0.0 | 2.95 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.01 Modify | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.09 Other | | 0.02628 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1155097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155097 -524.76993 -524.76993 179.01179 -97.930131 116.1225 518.84299 -524.76993 0 1155100 -524.76998 -524.76998 97.022264 67.001157 44.091181 179.97445 -524.76998 0 1155200 -524.77041 -524.77041 -0.1155839 1.2423278 0.67415641 -2.2632359 -524.77041 0 1155300 -524.77041 -524.77041 -1.64292 -0.99474432 -1.9418585 -1.9921571 -524.77041 0 1155400 -524.77041 -524.77041 -0.1195755 0.93087827 -0.079678522 -1.2099262 -524.77041 0 1155500 -524.77041 -524.77041 0.024688 0.056728081 0.11687185 -0.099535932 -524.77041 0 1155600 -524.77041 -524.77041 -0.0039343431 -0.00088082253 -0.0077758238 -0.003146383 -524.77041 0 1155700 -524.77041 -524.77041 -0.00034549299 -0.00047512297 -0.00046005191 -0.00010130409 -524.77041 0 1155703 -524.77041 -524.77041 2.1894127e-05 -0.00013187994 0.00016574338 3.181894e-05 -524.77041 0 Loop time of 0.51016 on 1 procs for 606 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 = -524.769934549 -524.77041177 -524.77041177 Force two-norm initial, final = 0.434271 1.82593e-07 Force max component initial, final = 0.411832 1.31578e-07 Final line search alpha, max atom move = 1 1.31578e-07 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43982 | 0.43982 | 0.43982 | 0.0 | 86.21 Neigh | 0.013988 | 0.013988 | 0.013988 | 0.0 | 2.74 Comm | 0.014524 | 0.014524 | 0.014524 | 0.0 | 2.85 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.00042558 | 0.00042558 | 0.00042558 | 0.0 | 0.08 Other | | 0.04131 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1155703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155703 -524.75545 -524.75545 183.42765 31.754761 37.964086 480.56411 -524.75545 0 1155800 -524.7558 -524.7558 -5.2809843 5.0882715 -13.653509 -7.2777158 -524.7558 0 1155900 -524.7558 -524.7558 -0.43743956 -0.22226034 0.41794941 -1.5080078 -524.7558 0 1156000 -524.7558 -524.7558 -0.015801646 -0.0061969579 -0.020757514 -0.020450465 -524.7558 0 1156100 -524.7558 -524.7558 -3.6193859e-05 0.0081968343 -0.0095870188 0.0012816029 -524.7558 0 1156144 -524.7558 -524.7558 5.8139633e-05 4.1291713e-05 8.0882062e-05 5.2245124e-05 -524.7558 0 Loop time of 0.38461 on 1 procs for 441 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.755451356 -524.755799202 -524.755799202 Force two-norm initial, final = 0.386128 1.00113e-07 Force max component initial, final = 0.381499 6.42205e-08 Final line search alpha, max atom move = 1 6.42205e-08 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32422 | 0.32422 | 0.32422 | 0.0 | 84.30 Neigh | 0.018787 | 0.018787 | 0.018787 | 0.0 | 4.88 Comm | 0.011163 | 0.011163 | 0.011163 | 0.0 | 2.90 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.01 Modify | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.09 Other | | 0.03004 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 48 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1156144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156144 -524.75051 -524.75051 193.89999 160.7947 -35.139477 456.04473 -524.75051 0 1156200 -524.75079 -524.75079 -33.211772 -88.363751 -26.311149 15.039584 -524.75079 0 1156300 -524.75081 -524.75081 -1.0512581 -1.741297 0.082795572 -1.4952727 -524.75081 0 1156400 -524.75081 -524.75081 0.16066612 1.3597589 0.81316361 -1.6909241 -524.75081 0 1156500 -524.75081 -524.75081 -0.00029086844 0.00029819948 0.00060627987 -0.0017770847 -524.75081 0 1156525 -524.75081 -524.75081 0.00023675418 0.011547444 -0.012860314 0.002023132 -524.75081 0 Loop time of 0.333354 on 1 procs for 381 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 = -524.750513325 -524.750809335 -524.750809335 Force two-norm initial, final = 0.387143 1.41571e-05 Force max component initial, final = 0.362083 1.02129e-05 Final line search alpha, max atom move = 1 1.02129e-05 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28015 | 0.28015 | 0.28015 | 0.0 | 84.04 Neigh | 0.017192 | 0.017192 | 0.017192 | 0.0 | 5.16 Comm | 0.0097361 | 0.0097361 | 0.0097361 | 0.0 | 2.92 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.08 Other | | 0.02595 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1156525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156525 -524.75521 -524.75521 133.21664 119.4978 -115.53522 395.68735 -524.75521 0 1156600 -524.75546 -524.75546 -24.539144 -19.03832 -9.8519142 -44.727197 -524.75546 0 1156700 -524.75547 -524.75547 -0.34711944 -1.1812697 -0.094578786 0.23449014 -524.75547 0 1156770 -524.75547 -524.75547 0.0072739583 -0.0053785396 -0.0052329914 0.032433406 -524.75547 0 Loop time of 0.22688 on 1 procs for 245 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 = -524.755212302 -524.755466846 -524.755466846 Force two-norm initial, final = 0.346055 3.06718e-05 Force max component initial, final = 0.314207 2.57532e-05 Final line search alpha, max atom move = 1 2.57532e-05 Iterations, force evaluations = 245 490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18093 | 0.18093 | 0.18093 | 0.0 | 79.75 Neigh | 0.021519 | 0.021519 | 0.021519 | 0.0 | 9.48 Comm | 0.0071754 | 0.0071754 | 0.0071754 | 0.0 | 3.16 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.01 Modify | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.07 Other | | 0.01706 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 1156770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156770 -524.77317 -524.77317 -76.020001 -230.15021 -224.07169 226.1619 -524.77317 0 1156800 -524.77349 -524.77349 0.71186994 -15.070677 10.339563 6.8667231 -524.77349 0 1156900 -524.77351 -524.77351 -1.4790953 5.2384555 -1.3439958 -8.3317456 -524.77351 0 1157000 -524.77351 -524.77351 -0.069564303 -0.10945692 0.18560683 -0.28484282 -524.77351 0 1157026 -524.77351 -524.77351 0.039876225 0.049400398 0.031114774 0.039113503 -524.77351 0 Loop time of 0.233918 on 1 procs for 256 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 = -524.773174841 -524.773508071 -524.773508071 Force two-norm initial, final = 0.328957 6.4134e-05 Force max component initial, final = 0.182776 3.92336e-05 Final line search alpha, max atom move = 1 3.92336e-05 Iterations, force evaluations = 256 512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18874 | 0.18874 | 0.18874 | 0.0 | 80.69 Neigh | 0.01986 | 0.01986 | 0.01986 | 0.0 | 8.49 Comm | 0.0072839 | 0.0072839 | 0.0072839 | 0.0 | 3.11 Output | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.02 Modify | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.08 Other | | 0.01781 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1157026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157026 -524.80722 -524.80722 -166.46761 -272.68462 -308.95449 82.236267 -524.80722 0 1157100 -524.80773 -524.80773 -0.033740335 -0.031647346 -0.041293061 -0.0282806 -524.80773 0 1157177 -524.80773 -524.80773 0.00039264026 0.00053925165 0.00027343169 0.00036523745 -524.80773 0 Loop time of 0.13022 on 1 procs for 151 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.807221478 -524.807727757 -524.807727757 Force two-norm initial, final = 0.357944 9.21722e-07 Force max component initial, final = 0.245348 4.28224e-07 Final line search alpha, max atom move = 1 4.28224e-07 Iterations, force evaluations = 151 302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11114 | 0.11114 | 0.11114 | 0.0 | 85.35 Neigh | 0.004751 | 0.004751 | 0.004751 | 0.0 | 3.65 Comm | 0.0037637 | 0.0037637 | 0.0037637 | 0.0 | 2.89 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.01 Modify | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.09 Other | | 0.01044 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1157177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157177 -524.85123 -524.85123 -127.44755 -7.5257801 -356.84009 -17.976795 -524.85123 0 1157200 -524.8517 -524.8517 4.7039094 -1.9746288 12.056819 4.0295375 -524.8517 0 1157300 -524.8517 -524.8517 0.37587975 0.17680739 -0.85585541 1.8066873 -524.8517 0 1157400 -524.8517 -524.8517 0.1105751 0.28022095 0.058133317 -0.006628964 -524.8517 0 1157500 -524.8517 -524.8517 -0.019384383 0.093776634 0.045637739 -0.19756752 -524.8517 0 1157600 -524.8517 -524.8517 0.0028068775 0.0002107421 0.0058648374 0.0023450531 -524.8517 0 1157643 -524.8517 -524.8517 -0.00023882258 -0.00022983406 -0.00016970025 -0.00031693341 -524.8517 0 Loop time of 0.386924 on 1 procs for 466 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 = -524.851227867 -524.851703337 -524.851703337 Force two-norm initial, final = 0.309209 3.39118e-07 Force max component initial, final = 0.283343 2.51632e-07 Final line search alpha, max atom move = 1 2.51632e-07 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34185 | 0.34185 | 0.34185 | 0.0 | 88.35 Neigh | 0.0023513 | 0.0023513 | 0.0023513 | 0.0 | 0.61 Comm | 0.010519 | 0.010519 | 0.010519 | 0.0 | 2.72 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.02 Modify | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.09 Other | | 0.03178 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 1157643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157643 -524.89364 -524.89364 -91.478877 231.40315 -389.50955 -116.33023 -524.89364 0 1157700 -524.89402 -524.89402 -2.4643883 -17.322368 8.473086 1.4561175 -524.89402 0 1157800 -524.89402 -524.89402 0.13527449 0.16468959 0.12590995 0.11522395 -524.89402 0 1157900 -524.89402 -524.89402 0.14605797 0.20425217 0.10898545 0.12493628 -524.89402 0 1157929 -524.89402 -524.89402 -0.065450338 -0.04745206 -0.093905914 -0.054993038 -524.89402 0 Loop time of 0.290667 on 1 procs for 286 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 = -524.893641771 -524.894019376 -524.894019376 Force two-norm initial, final = 0.384842 9.49984e-05 Force max component initial, final = 0.309255 7.4564e-05 Final line search alpha, max atom move = 1 7.4564e-05 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25507 | 0.25507 | 0.25507 | 0.0 | 87.75 Neigh | 0.0086513 | 0.0086513 | 0.0086513 | 0.0 | 2.98 Comm | 0.0070052 | 0.0070052 | 0.0070052 | 0.0 | 2.41 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.01 Modify | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.07 Other | | 0.0197 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1157929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157929 -524.92269 -524.92269 -60.471948 363.8428 -404.42869 -140.82995 -524.92269 0 1158000 -524.9229 -524.9229 -2.2037412 3.246572 -4.1873395 -5.6704562 -524.9229 0 1158100 -524.9229 -524.9229 0.36236223 1.4622176 -0.83488008 0.45974912 -524.9229 0 1158200 -524.9229 -524.9229 -0.75949922 -0.088863532 -1.6596212 -0.53001291 -524.9229 0 1158300 -524.9229 -524.9229 0.74304092 1.3909535 0.38592486 0.45224437 -524.9229 0 1158400 -524.9229 -524.9229 0.0017319505 0.00068974967 0.0026633916 0.0018427101 -524.9229 0 1158443 -524.9229 -524.9229 -0.00048329066 -0.00055181413 -0.0003881629 -0.00050989495 -524.9229 0 Loop time of 0.430933 on 1 procs for 514 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 = -524.922686775 -524.922904713 -524.922904713 Force two-norm initial, final = 0.450833 6.97756e-07 Force max component initial, final = 0.321079 4.37989e-07 Final line search alpha, max atom move = 1 4.37989e-07 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37749 | 0.37749 | 0.37749 | 0.0 | 87.60 Neigh | 0.0062377 | 0.0062377 | 0.0062377 | 0.0 | 1.45 Comm | 0.011809 | 0.011809 | 0.011809 | 0.0 | 2.74 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.09 Other | | 0.03496 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1158443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158443 -524.92826 -524.92826 -6.0625735 412.31562 -393.15161 -37.35173 -524.92826 0 1158500 -524.92833 -524.92833 -2.4818273 0.72796801 -6.1234005 -2.0500495 -524.92833 0 1158600 -524.92833 -524.92833 -0.18638205 -0.44768704 -0.029267398 -0.08219171 -524.92833 0 1158700 -524.92833 -524.92833 -0.21342566 -0.43684973 -0.049303118 -0.15412413 -524.92833 0 1158800 -524.92833 -524.92833 -0.0038047335 -0.0055349082 -0.00062870041 -0.005250592 -524.92833 0 1158837 -524.92833 -524.92833 -0.00089271677 0.0090180661 0.0042770755 -0.015973292 -524.92833 0 Loop time of 0.3308 on 1 procs for 394 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 = -524.928263474 -524.928331471 -524.928331471 Force two-norm initial, final = 0.45339 1.49942e-05 Force max component initial, final = 0.327326 1.26809e-05 Final line search alpha, max atom move = 1 1.26809e-05 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29151 | 0.29151 | 0.29151 | 0.0 | 88.12 Neigh | 0.0031312 | 0.0031312 | 0.0031312 | 0.0 | 0.95 Comm | 0.0089216 | 0.0089216 | 0.0089216 | 0.0 | 2.70 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.09 Other | | 0.0269 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 1158837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158837 -524.90375 -524.90375 48.576419 392.96029 -355.79837 108.56734 -524.90375 0 1158900 -524.90391 -524.90391 -0.089292736 1.3673467 -2.7841841 1.1489592 -524.90391 0 1159000 -524.90392 -524.90392 0.16040015 -0.26021083 -0.98988783 1.7312991 -524.90392 0 1159100 -524.90392 -524.90392 -0.50808011 -0.64521901 -0.53056539 -0.34845593 -524.90392 0 1159200 -524.90392 -524.90392 -0.0010287473 0.0060463902 -0.016014658 0.006882026 -524.90392 0 1159209 -524.90392 -524.90392 5.6221212e-05 -0.0012543138 0.0039255803 -0.0025026028 -524.90392 0 Loop time of 0.317135 on 1 procs for 372 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 = -524.90374873 -524.903915272 -524.903915272 Force two-norm initial, final = 0.43311 1.52001e-05 Force max component initial, final = 0.311959 3.11706e-06 Final line search alpha, max atom move = 1 3.11706e-06 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2753 | 0.2753 | 0.2753 | 0.0 | 86.81 Neigh | 0.0070846 | 0.0070846 | 0.0070846 | 0.0 | 2.23 Comm | 0.0088205 | 0.0088205 | 0.0088205 | 0.0 | 2.78 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.02 Modify | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.10 Other | | 0.02557 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1159209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159209 -524.84732 -524.84732 85.283094 332.06879 -293.60046 217.38096 -524.84732 0 1159300 -524.84795 -524.84795 1.605058 -7.3160239 4.1642933 7.9669046 -524.84795 0 1159400 -524.84796 -524.84796 -0.57611426 -1.9752428 -1.2704651 1.5173652 -524.84796 0 1159500 -524.84796 -524.84796 0.95312351 1.7084864 0.18921828 0.96166582 -524.84796 0 1159600 -524.84796 -524.84796 -0.038175229 -0.80258455 0.30726036 0.38079851 -524.84796 0 1159700 -524.84796 -524.84796 -8.0791944e-05 -0.0016430537 0.00096077525 0.0004399026 -524.84796 0 1159800 -524.84796 -524.84796 -2.3637192e-05 -1.7826089e-05 -4.5979516e-05 -7.1059699e-06 -524.84796 0 1159836 -524.84796 -524.84796 -5.5134613e-06 -9.0760611e-06 -2.5156384e-05 1.7692061e-05 -524.84796 0 Loop time of 0.558194 on 1 procs for 627 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 = -524.847321128 -524.847958224 -524.847958224 Force two-norm initial, final = 0.412092 2.66501e-08 Force max component initial, final = 0.263629 1.99761e-08 Final line search alpha, max atom move = 1 1.99761e-08 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46326 | 0.46326 | 0.46326 | 0.0 | 82.99 Neigh | 0.034835 | 0.034835 | 0.034835 | 0.0 | 6.24 Comm | 0.016588 | 0.016588 | 0.016588 | 0.0 | 2.97 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00045848 | 0.00045848 | 0.00045848 | 0.0 | 0.08 Other | | 0.04296 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 90 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1159836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159836 -524.76147 -524.76147 141.53489 281.90927 -200.52222 343.21763 -524.76147 0 1159900 -524.76305 -524.76305 -4.0399819 -15.273153 25.916121 -22.762914 -524.76305 0 1160000 -524.76306 -524.76306 -1.0721915 -4.4456145 0.12959822 1.0994419 -524.76306 0 1160100 -524.76306 -524.76306 -0.0012174794 0.049276287 -1.5273183e-05 -0.052913452 -524.76306 0 1160200 -524.76306 -524.76306 0.018547185 -0.01667026 -0.050659345 0.12297116 -524.76306 0 1160246 -524.76306 -524.76306 3.3532476e-06 -7.2739818e-05 -2.8491272e-05 0.00011129083 -524.76306 0 Loop time of 0.360587 on 1 procs for 410 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.761465796 -524.76305917 -524.76305917 Force two-norm initial, final = 0.437045 2.28411e-07 Force max component initial, final = 0.272502 8.83601e-08 Final line search alpha, max atom move = 1 8.83601e-08 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30402 | 0.30402 | 0.30402 | 0.0 | 84.31 Neigh | 0.017261 | 0.017261 | 0.017261 | 0.0 | 4.79 Comm | 0.010499 | 0.010499 | 0.010499 | 0.0 | 2.91 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.02 Modify | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.09 Other | | 0.02844 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1160246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160246 -524.65258 -524.65258 243.68998 271.62169 -78.124413 537.57266 -524.65258 0 1160300 -524.65568 -524.65568 18.870368 23.286535 29.382143 3.9424264 -524.65568 0 1160400 -524.65575 -524.65575 -1.7060394 -5.3396132 -1.9860633 2.2075583 -524.65575 0 1160500 -524.65575 -524.65575 -2.0696727 -1.5451938 -1.670356 -2.9934682 -524.65575 0 1160600 -524.65575 -524.65575 -0.56533967 -0.42388821 -0.51756337 -0.75456745 -524.65575 0 1160700 -524.65575 -524.65575 -0.023104385 0.0041747237 -0.022856435 -0.050631445 -524.65575 0 1160800 -524.65575 -524.65575 -0.001977282 -0.0020035644 -0.0026834586 -0.001244823 -524.65575 0 1160900 -524.65575 -524.65575 -0.00013274254 -0.00014713771 -0.00015370491 -9.7385006e-05 -524.65575 0 1161000 -524.65575 -524.65575 -6.2786269e-07 -2.3436581e-07 -3.0816995e-07 -1.3410523e-06 -524.65575 0 1161003 -524.65575 -524.65575 1.4378539e-06 7.4906814e-07 2.7465091e-06 8.1798454e-07 -524.65575 0 Loop time of 0.6569 on 1 procs for 757 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.652583958 -524.655746781 -524.655746781 Force two-norm initial, final = 0.556994 2.46002e-09 Force max component initial, final = 0.426879 2.18163e-09 Final line search alpha, max atom move = 1 2.18163e-09 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55999 | 0.55999 | 0.55999 | 0.0 | 85.25 Neigh | 0.025096 | 0.025096 | 0.025096 | 0.0 | 3.82 Comm | 0.018913 | 0.018913 | 0.018913 | 0.0 | 2.88 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.08 Other | | 0.05227 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1161003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161003 -524.53006 -524.53006 336.85024 241.32916 25.119496 744.10206 -524.53006 0 1161100 -524.53502 -524.53502 2.2498647 7.3531059 -2.4079305 1.8044185 -524.53502 0 1161200 -524.53503 -524.53503 0.78799967 -1.093224 1.2792316 2.1779914 -524.53503 0 1161300 -524.53503 -524.53503 -0.68061178 -0.66031542 -0.58275241 -0.79876751 -524.53503 0 1161400 -524.53503 -524.53503 -0.050922148 0.016508854 -0.46694362 0.29766832 -524.53503 0 1161500 -524.53503 -524.53503 -0.00050291179 -0.0036774447 0.0077343185 -0.0055656092 -524.53503 0 1161557 -524.53503 -524.53503 1.6570196e-05 3.2003007e-05 2.0585303e-05 -2.8777223e-06 -524.53503 0 Loop time of 0.488611 on 1 procs for 554 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.530063082 -524.535034992 -524.535034992 Force two-norm initial, final = 0.707638 6.0481e-08 Force max component initial, final = 0.591041 2.54296e-08 Final line search alpha, max atom move = 1 2.54296e-08 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41288 | 0.41288 | 0.41288 | 0.0 | 84.50 Neigh | 0.022964 | 0.022964 | 0.022964 | 0.0 | 4.70 Comm | 0.014093 | 0.014093 | 0.014093 | 0.0 | 2.88 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.08 Other | | 0.03821 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 1161557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161557 -524.40208 -524.40208 335.8641 83.239208 52.265901 872.08718 -524.40208 0 1161600 -524.4077 -524.4077 14.070868 82.557726 -38.263721 -2.0814013 -524.4077 0 1161700 -524.40795 -524.40795 2.2899646 1.755768 0.30167001 4.8124559 -524.40795 0 1161800 -524.40796 -524.40796 -1.0800676 -2.489895 0.76420773 -1.5145155 -524.40796 0 1161900 -524.40796 -524.40796 -0.19604635 -0.42124602 -0.17984193 0.012948913 -524.40796 0 1162000 -524.40796 -524.40796 -0.010847955 -0.010058758 -0.030362707 0.0078776007 -524.40796 0 1162058 -524.40796 -524.40796 -0.0015879744 -0.0012628411 0.00024063628 -0.0037417185 -524.40796 0 Loop time of 0.454568 on 1 procs for 501 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 = -524.402083568 -524.407956902 -524.407956902 Force two-norm initial, final = 0.786166 3.16285e-06 Force max component initial, final = 0.692966 2.97316e-06 Final line search alpha, max atom move = 1 2.97316e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37106 | 0.37106 | 0.37106 | 0.0 | 81.63 Neigh | 0.034934 | 0.034934 | 0.034934 | 0.0 | 7.69 Comm | 0.013826 | 0.013826 | 0.013826 | 0.0 | 3.04 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.01 Modify | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.08 Other | | 0.03433 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 1162058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162058 -524.27238 -524.27238 252.50014 -152.91563 25.010709 885.40533 -524.27238 0 1162100 -524.27815 -524.27815 -98.935348 -220.46433 32.591091 -108.93281 -524.27815 0 1162200 -524.27856 -524.27856 -1.0723898 0.00021059969 -0.68989568 -2.5274843 -524.27856 0 1162300 -524.27856 -524.27856 1.3498085 1.9840443 0.8521957 1.2131855 -524.27856 0 1162400 -524.27856 -524.27856 0.40296813 0.0095045877 -0.12308799 1.3224878 -524.27856 0 1162500 -524.27856 -524.27856 0.078539207 -0.1193695 0.44088312 -0.085896002 -524.27856 0 1162600 -524.27856 -524.27856 0.00018805257 -0.001255108 0.0016931774 0.00012608837 -524.27856 0 1162700 -524.27856 -524.27856 2.9438035e-06 -5.2791261e-06 -1.1666158e-06 1.5277152e-05 -524.27856 0 1162724 -524.27856 -524.27856 1.4265589e-05 8.5309131e-05 2.7783173e-05 -7.0295537e-05 -524.27856 0 Loop time of 0.579145 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 = -524.272381701 -524.278557608 -524.278557608 Force two-norm initial, final = 0.801092 9.15256e-08 Force max component initial, final = 0.703835 6.78522e-08 Final line search alpha, max atom move = 1 6.78522e-08 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49405 | 0.49405 | 0.49405 | 0.0 | 85.31 Neigh | 0.022642 | 0.022642 | 0.022642 | 0.0 | 3.91 Comm | 0.016444 | 0.016444 | 0.016444 | 0.0 | 2.84 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.09 Other | | 0.0454 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1162724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162724 -524.1437 -524.1437 235.89436 -270.667 69.456356 908.89373 -524.1437 0 1162800 -524.14958 -524.14958 11.704743 33.558442 -2.0103137 3.5661001 -524.14958 0 1162900 -524.14966 -524.14966 2.7594196 1.9662368 4.2559743 2.0560478 -524.14966 0 1163000 -524.14966 -524.14966 2.6963657 2.3345691 2.4718556 3.2826723 -524.14966 0 1163100 -524.14966 -524.14966 -2.5072426 2.7709053 -3.181942 -7.1106912 -524.14966 0 1163200 -524.14966 -524.14966 0.37368105 -0.031057732 0.38974531 0.76235556 -524.14966 0 1163300 -524.14966 -524.14966 -0.22319615 -0.43398082 0.248761 -0.48436863 -524.14966 0 1163400 -524.14966 -524.14966 -0.32634446 0.11086003 -0.75240928 -0.33748413 -524.14966 0 1163500 -524.14966 -524.14966 -0.0071353025 -0.059887947 -0.039704276 0.078186316 -524.14966 0 1163577 -524.14966 -524.14966 0.016924997 0.029704809 0.014660748 0.0064094343 -524.14966 0 Loop time of 0.744066 on 1 procs for 853 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.143700661 -524.149658475 -524.149658475 Force two-norm initial, final = 0.833829 3.06105e-05 Force max component initial, final = 0.722807 2.36368e-05 Final line search alpha, max atom move = 1 2.36368e-05 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63651 | 0.63651 | 0.63651 | 0.0 | 85.54 Neigh | 0.02738 | 0.02738 | 0.02738 | 0.0 | 3.68 Comm | 0.020978 | 0.020978 | 0.020978 | 0.0 | 2.82 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.01 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.09 Other | | 0.05843 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1163577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163577 -524.02082 -524.02082 263.60625 -244.66726 130.73731 904.74871 -524.02082 0 1163600 -524.02594 -524.02594 -114.47984 -3.8730664 -261.0822 -78.484257 -524.02594 0 1163700 -524.02657 -524.02657 52.461501 31.487193 80.895115 45.002196 -524.02657 0 1163800 -524.02659 -524.02659 -3.3038981 -3.0453924 -3.0844452 -3.7818567 -524.02659 0 1163900 -524.0266 -524.0266 -1.1356415 -0.57260199 -1.821126 -1.0131965 -524.0266 0 1164000 -524.0266 -524.0266 -0.047351201 -0.018294405 -0.067613647 -0.056145553 -524.0266 0 1164015 -524.0266 -524.0266 0.015238504 0.0088091438 0.028781944 0.0081244228 -524.0266 0 Loop time of 0.402701 on 1 procs for 438 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 = -524.020819236 -524.026598225 -524.026598225 Force two-norm initial, final = 0.825171 2.98584e-05 Force max component initial, final = 0.719802 2.29057e-05 Final line search alpha, max atom move = 1 2.29057e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32559 | 0.32559 | 0.32559 | 0.0 | 80.85 Neigh | 0.034435 | 0.034435 | 0.034435 | 0.0 | 8.55 Comm | 0.012351 | 0.012351 | 0.012351 | 0.0 | 3.07 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.01 Modify | 0.00033545 | 0.00033545 | 0.00033545 | 0.0 | 0.08 Other | | 0.02993 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1164015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164015 -523.90952 -523.90952 282.3008 -168.90112 158.55765 857.24587 -523.90952 0 1164100 -523.9146 -523.9146 19.602442 1.6648563 39.961281 17.181188 -523.9146 0 1164200 -523.91467 -523.91467 3.5145586 3.3690425 6.025786 1.1488475 -523.91467 0 1164300 -523.91467 -523.91467 4.1621696 6.9474269 3.9134965 1.6255854 -523.91467 0 1164400 -523.91468 -523.91468 0.12246618 0.10986735 0.12839915 0.12913204 -523.91468 0 1164500 -523.91468 -523.91468 -0.039183181 -0.14633036 -0.23804591 0.26682672 -523.91468 0 1164600 -523.91468 -523.91468 -0.025423053 -0.012476219 -0.048688651 -0.015104288 -523.91468 0 1164673 -523.91468 -523.91468 0.075145517 0.084887154 0.0002518135 0.14029758 -523.91468 0 Loop time of 0.588705 on 1 procs for 658 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.909518003 -523.914675187 -523.914675187 Force two-norm initial, final = 0.772225 0.000132459 Force max component initial, final = 0.682313 0.000111667 Final line search alpha, max atom move = 1 0.000111667 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48975 | 0.48975 | 0.48975 | 0.0 | 83.19 Neigh | 0.036088 | 0.036088 | 0.036088 | 0.0 | 6.13 Comm | 0.017304 | 0.017304 | 0.017304 | 0.0 | 2.94 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00048351 | 0.00048351 | 0.00048351 | 0.0 | 0.08 Other | | 0.045 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 92 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1164673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164673 -523.81368 -523.81368 291.18397 -46.264869 141.13766 778.67912 -523.81368 0 1164700 -523.81746 -523.81746 225.94455 410.32944 219.49827 48.00594 -523.81746 0 1164800 -523.81797 -523.81797 -38.106059 -24.782502 -51.692525 -37.84315 -523.81797 0 1164900 -523.81798 -523.81798 -0.90619514 -1.8150627 0.30057337 -1.204096 -523.81798 0 1165000 -523.81798 -523.81798 -0.043406624 0.0013064216 0.069844225 -0.20137052 -523.81798 0 1165100 -523.81798 -523.81798 -0.015514569 0.13643882 -0.015808325 -0.1671742 -523.81798 0 1165200 -523.81798 -523.81798 0.00044349129 0.0037149309 -0.0077830268 0.0053985698 -523.81798 0 1165300 -523.81798 -523.81798 -9.1123896e-06 -6.605915e-05 2.1788159e-05 1.6933822e-05 -523.81798 0 1165396 -523.81798 -523.81798 2.8941854e-06 2.9291237e-06 2.8499518e-06 2.9034806e-06 -523.81798 0 Loop time of 0.638107 on 1 procs for 723 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 = -523.813675247 -523.817981766 -523.817981766 Force two-norm initial, final = 0.688715 6.43001e-09 Force max component initial, final = 0.620066 2.3337e-09 Final line search alpha, max atom move = 1 2.3337e-09 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53819 | 0.53819 | 0.53819 | 0.0 | 84.34 Neigh | 0.030591 | 0.030591 | 0.030591 | 0.0 | 4.79 Comm | 0.01861 | 0.01861 | 0.01861 | 0.0 | 2.92 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.01 Modify | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 0.09 Other | | 0.05006 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 77 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 : 1165396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165396 -523.73671 -523.73671 323.08756 137.13492 128.25216 703.87559 -523.73671 0 1165400 -523.73818 -523.73818 -631.53401 -1184.475 -1173.6256 463.49855 -523.73818 0 1165500 -523.74021 -523.74021 2.7654746 23.117334 37.197485 -52.018396 -523.74021 0 1165600 -523.7403 -523.7403 -3.255981 -9.575451 -5.3897878 5.1972957 -523.7403 0 1165700 -523.74031 -523.74031 0.86647868 -1.063598 1.0230856 2.6399484 -523.74031 0 1165800 -523.74031 -523.74031 -0.039161454 -0.39699034 0.17861149 0.10089449 -523.74031 0 1165900 -523.74031 -523.74031 9.6846274e-06 -2.4600188e-05 -5.4100332e-05 0.0001077544 -523.74031 0 1165995 -523.74031 -523.74031 -1.9595967e-06 -7.6450258e-05 0.00010731368 -3.6742208e-05 -523.74031 0 Loop time of 0.568067 on 1 procs for 599 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.736714282 -523.740312558 -523.740312558 Force two-norm initial, final = 0.627709 1.09373e-07 Force max component initial, final = 0.560764 8.55344e-08 Final line search alpha, max atom move = 1 8.55344e-08 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44626 | 0.44626 | 0.44626 | 0.0 | 78.56 Neigh | 0.061192 | 0.061192 | 0.061192 | 0.0 | 10.77 Comm | 0.018184 | 0.018184 | 0.018184 | 0.0 | 3.20 Output | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.01 Modify | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.07 Other | | 0.04194 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 154 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 : 1165995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165995 -523.68249 -523.68249 362.79392 333.33698 124.76602 630.27875 -523.68249 0 1166000 -523.68398 -523.68398 -238.71433 -166.38955 -296.11072 -253.64271 -523.68398 0 1166100 -523.6854 -523.6854 -49.78871 -63.391302 -21.203937 -64.770891 -523.6854 0 1166200 -523.68543 -523.68543 -0.43560014 -0.45467312 -0.2800471 -0.57208021 -523.68543 0 1166300 -523.68543 -523.68543 -0.90884574 -1.0162197 -1.2979489 -0.41236864 -523.68543 0 1166400 -523.68543 -523.68543 0.037697364 -0.099759383 0.086926233 0.12592524 -523.68543 0 1166500 -523.68543 -523.68543 0.00180348 0.016647219 -0.0046593377 -0.0065774409 -523.68543 0 1166583 -523.68543 -523.68543 -0.00014000134 0.00010249853 -0.00026836019 -0.00025414235 -523.68543 0 Loop time of 0.524387 on 1 procs for 588 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.682492199 -523.685428094 -523.685428094 Force two-norm initial, final = 0.610922 5.21995e-07 Force max component initial, final = 0.502382 2.14019e-07 Final line search alpha, max atom move = 1 2.14019e-07 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43601 | 0.43601 | 0.43601 | 0.0 | 83.15 Neigh | 0.032153 | 0.032153 | 0.032153 | 0.0 | 6.13 Comm | 0.015494 | 0.015494 | 0.015494 | 0.0 | 2.95 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.0004344 | 0.0004344 | 0.0004344 | 0.0 | 0.08 Other | | 0.04022 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 82 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1166583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166583 -523.65149 -523.65149 268.04335 272.22004 70.199806 461.71021 -523.65149 0 1166600 -523.65256 -523.65256 -278.12087 -125.96182 -185.59067 -522.81011 -523.65256 0 1166700 -523.65306 -523.65306 -1.9751486 -7.5819976 -4.1522335 5.8087853 -523.65306 0 1166800 -523.65307 -523.65307 0.65148869 2.0432252 0.61139462 -0.70015372 -523.65307 0 1166900 -523.65307 -523.65307 -0.046060195 0.18167258 0.1661696 -0.48602277 -523.65307 0 1167000 -523.65307 -523.65307 1.6769947e-05 -1.5333267e-05 3.416432e-05 3.1478787e-05 -523.65307 0 1167100 -523.65307 -523.65307 8.6062999e-10 1.2076154e-07 -1.1610813e-07 -2.0715166e-09 -523.65307 0 1167122 -523.65307 -523.65307 -3.7929493e-08 2.3314454e-07 -2.9151175e-07 -5.542127e-08 -523.65307 0 Loop time of 0.489367 on 1 procs for 539 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 = -523.651490903 -523.653069421 -523.653069421 Force two-norm initial, final = 0.452782 3.89618e-10 Force max component initial, final = 0.368215 2.3258e-10 Final line search alpha, max atom move = 1 2.3258e-10 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4001 | 0.4001 | 0.4001 | 0.0 | 81.76 Neigh | 0.036979 | 0.036979 | 0.036979 | 0.0 | 7.56 Comm | 0.014805 | 0.014805 | 0.014805 | 0.0 | 3.03 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00038242 | 0.00038242 | 0.00038242 | 0.0 | 0.08 Other | | 0.03703 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 94 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1167122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167122 -523.63592 -523.63592 77.621577 9.1620252 -3.1760669 226.87877 -523.63592 0 1167200 -523.6363 -523.6363 1.8656997 -1.9559517 8.1371001 -0.58404932 -523.6363 0 1167300 -523.63631 -523.63631 1.0122873 1.6662845 0.13391418 1.2366633 -523.63631 0 1167400 -523.63631 -523.63631 0.57256325 0.00057583819 0.71141557 1.0056983 -523.63631 0 1167500 -523.63631 -523.63631 -0.54245706 -0.62704597 -0.91210069 -0.088224523 -523.63631 0 1167600 -523.63631 -523.63631 -0.13384292 -0.14414958 -0.1747492 -0.082629978 -523.63631 0 1167700 -523.63631 -523.63631 -0.0034523919 0.0092446424 0.0059054862 -0.025507304 -523.63631 0 1167731 -523.63631 -523.63631 0.011443537 0.0052377411 0.031493787 -0.0024009175 -523.63631 0 Loop time of 0.529127 on 1 procs for 609 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.635924397 -523.636305595 -523.636305595 Force two-norm initial, final = 0.192187 2.6046e-05 Force max component initial, final = 0.181009 2.51313e-05 Final line search alpha, max atom move = 1 2.51313e-05 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45144 | 0.45144 | 0.45144 | 0.0 | 85.32 Neigh | 0.020462 | 0.020462 | 0.020462 | 0.0 | 3.87 Comm | 0.015058 | 0.015058 | 0.015058 | 0.0 | 2.85 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.01 Modify | 0.00046253 | 0.00046253 | 0.00046253 | 0.0 | 0.09 Other | | 0.04163 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1167731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167731 -523.63166 -523.63166 23.066214 18.112986 -26.389033 77.474689 -523.63166 0 1167800 -523.6317 -523.6317 3.4513545 0.73887623 5.0229392 4.592248 -523.6317 0 1167900 -523.6317 -523.6317 0.46926921 0.94795621 0.046388762 0.41346267 -523.6317 0 1168000 -523.6317 -523.6317 0.17872347 0.014903558 0.3272094 0.19405745 -523.6317 0 1168100 -523.6317 -523.6317 0.0012984281 -0.011625548 0.01442484 0.0010959925 -523.6317 0 1168200 -523.6317 -523.6317 1.8438917e-05 5.2307233e-06 1.9253231e-05 3.0832796e-05 -523.6317 0 1168233 -523.6317 -523.6317 -3.7164743e-05 -2.707404e-05 -5.7297407e-05 -2.7122781e-05 -523.6317 0 Loop time of 0.424297 on 1 procs for 502 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.631661928 -523.6316995 -523.6316995 Force two-norm initial, final = 0.0692414 5.51723e-08 Force max component initial, final = 0.0618221 4.57246e-08 Final line search alpha, max atom move = 1 4.57246e-08 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36817 | 0.36817 | 0.36817 | 0.0 | 86.77 Neigh | 0.0085778 | 0.0085778 | 0.0085778 | 0.0 | 2.02 Comm | 0.011842 | 0.011842 | 0.011842 | 0.0 | 2.79 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.01 Modify | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.10 Other | | 0.03523 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1168233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168233 -523.6389 -523.6389 -25.5995 47.798371 -32.155891 -92.440981 -523.6389 0 1168300 -523.63896 -523.63896 -6.238264 -23.209716 -2.7970238 7.2919476 -523.63896 0 1168400 -523.63896 -523.63896 0.43785944 0.28363672 0.016612091 1.0133295 -523.63896 0 1168500 -523.63896 -523.63896 0.024276387 0.055022164 0.029429876 -0.01162288 -523.63896 0 1168536 -523.63896 -523.63896 -0.0076470795 -0.044043454 -0.022115952 0.043218168 -523.63896 0 Loop time of 0.263252 on 1 procs for 303 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 = -523.638895305 -523.638960909 -523.638960909 Force two-norm initial, final = 0.0906796 5.36479e-05 Force max component initial, final = 0.0737688 3.51438e-05 Final line search alpha, max atom move = 1 3.51438e-05 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22209 | 0.22209 | 0.22209 | 0.0 | 84.37 Neigh | 0.0125 | 0.0125 | 0.0125 | 0.0 | 4.75 Comm | 0.0076609 | 0.0076609 | 0.0076609 | 0.0 | 2.91 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.01 Modify | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.09 Other | | 0.02072 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1168536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168536 -523.65785 -523.65785 -117.07972 22.577435 -59.252374 -314.56423 -523.65785 0 1168600 -523.6584 -523.6584 36.437557 -42.103885 53.840786 97.575771 -523.6584 0 1168700 -523.65847 -523.65847 -1.0366413 -0.98143603 -1.2482694 -0.88021848 -523.65847 0 1168800 -523.65847 -523.65847 0.069174121 0.028390323 0.16616501 0.01296703 -523.65847 0 1168855 -523.65847 -523.65847 -0.056935856 -0.027934193 -0.020201973 -0.1226714 -523.65847 0 Loop time of 0.293124 on 1 procs for 319 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 = -523.657851672 -523.65847044 -523.65847044 Force two-norm initial, final = 0.267234 0.000106263 Force max component initial, final = 0.251008 9.78876e-05 Final line search alpha, max atom move = 1 9.78876e-05 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23402 | 0.23402 | 0.23402 | 0.0 | 79.84 Neigh | 0.027749 | 0.027749 | 0.027749 | 0.0 | 9.47 Comm | 0.0091784 | 0.0091784 | 0.0091784 | 0.0 | 3.13 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.01 Modify | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.08 Other | | 0.02192 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 71 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 : 1168855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168855 -523.6929 -523.6929 -347.15033 -265.79894 -128.28153 -647.37052 -523.6929 0 1168900 -523.69501 -523.69501 -53.537339 -49.490788 -104.58632 -6.5349107 -523.69501 0 1169000 -523.69528 -523.69528 -1.0585018 -17.158259 0.44882204 13.533932 -523.69528 0 1169100 -523.69528 -523.69528 0.21261939 0.29999734 0.28595989 0.051900954 -523.69528 0 1169200 -523.69528 -523.69528 0.09962437 0.027328656 0.098234184 0.17331027 -523.69528 0 1169293 -523.69528 -523.69528 -0.0013912303 -0.00098283402 -0.00081194768 -0.0023789092 -523.69528 0 Loop time of 0.401236 on 1 procs for 438 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.692903591 -523.695281887 -523.695281887 Force two-norm initial, final = 0.588044 4.21153e-06 Force max component initial, final = 0.516452 1.89769e-06 Final line search alpha, max atom move = 1 1.89769e-06 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32209 | 0.32209 | 0.32209 | 0.0 | 80.27 Neigh | 0.035544 | 0.035544 | 0.035544 | 0.0 | 8.86 Comm | 0.012542 | 0.012542 | 0.012542 | 0.0 | 3.13 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.01 Modify | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.08 Other | | 0.03067 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 90 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 : 1169293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169293 -523.7521 -523.7521 -454.12674 -306.69155 -180.27739 -875.41128 -523.7521 0 1169300 -523.75407 -523.75407 -48.724292 -122.08685 -36.080423 11.994396 -523.75407 0 1169400 -523.75599 -523.75599 -20.820096 -20.591094 -46.967521 5.0983272 -523.75599 0 1169500 -523.75603 -523.75603 -0.29018757 -0.69192133 -0.56699096 0.38834958 -523.75603 0 1169600 -523.75604 -523.75604 0.13408443 0.30402003 0.21087581 -0.11264255 -523.75604 0 1169700 -523.75604 -523.75604 0.057079675 0.0011255542 0.076462675 0.093650797 -523.75604 0 1169776 -523.75604 -523.75604 2.7670835e-05 -0.00010157136 0.00046587318 -0.00028128931 -523.75604 0 Loop time of 0.453303 on 1 procs for 483 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.752095716 -523.756035576 -523.756035576 Force two-norm initial, final = 0.783265 5.08088e-07 Force max component initial, final = 0.69803 3.7127e-07 Final line search alpha, max atom move = 1 3.7127e-07 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35477 | 0.35477 | 0.35477 | 0.0 | 78.26 Neigh | 0.049755 | 0.049755 | 0.049755 | 0.0 | 10.98 Comm | 0.014626 | 0.014626 | 0.014626 | 0.0 | 3.23 Output | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.01 Modify | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.08 Other | | 0.03371 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 126 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 : 1169776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169776 -523.83512 -523.83512 -436.10673 -121.70515 -183.23596 -1003.3791 -523.83512 0 1169800 -523.83907 -523.83907 331.73514 424.81469 370.3949 199.99585 -523.83907 0 1169900 -523.83982 -523.83982 -10.822271 -3.4454274 -10.586277 -18.43511 -523.83982 0 1170000 -523.83984 -523.83984 1.6689367 3.7899713 -2.4357721 3.652611 -523.83984 0 1170100 -523.83984 -523.83984 0.059376393 0.073728343 0.062799937 0.041600897 -523.83984 0 1170200 -523.83984 -523.83984 0.0024570772 0.01144871 0.014768744 -0.018846223 -523.83984 0 1170232 -523.83984 -523.83984 -0.0013440133 -0.0040017088 0.0014666625 -0.0014969938 -523.83984 0 Loop time of 0.416777 on 1 procs for 456 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.835117555 -523.839838426 -523.839838426 Force two-norm initial, final = 0.856635 3.80085e-06 Force max component initial, final = 0.799604 3.18725e-06 Final line search alpha, max atom move = 1 3.18725e-06 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33612 | 0.33612 | 0.33612 | 0.0 | 80.65 Neigh | 0.036117 | 0.036117 | 0.036117 | 0.0 | 8.67 Comm | 0.012839 | 0.012839 | 0.012839 | 0.0 | 3.08 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.08 Other | | 0.03131 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 92 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1170232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170232 -523.93722 -523.93722 -432.56092 37.030356 -195.30856 -1139.4046 -523.93722 0 1170300 -523.94261 -523.94261 19.020819 -42.301263 43.733998 55.629722 -523.94261 0 1170400 -523.94287 -523.94287 0.60523829 0.41532178 1.1612493 0.23914378 -523.94287 0 1170500 -523.94287 -523.94287 1.0750787 1.0111488 1.2412713 0.97281597 -523.94287 0 1170600 -523.94287 -523.94287 0.45683597 0.42654357 0.58417576 0.35978858 -523.94287 0 1170700 -523.94287 -523.94287 0.008332022 -0.023084205 0.035666843 0.012413428 -523.94287 0 1170762 -523.94287 -523.94287 9.7311043e-06 2.4508248e-05 1.6222895e-05 -1.1537831e-05 -523.94287 0 Loop time of 0.480414 on 1 procs for 530 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.937222296 -523.942869667 -523.942869667 Force two-norm initial, final = 0.965733 1.87544e-07 Force max component initial, final = 0.907519 3.92581e-08 Final line search alpha, max atom move = 1 3.92581e-08 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38908 | 0.38908 | 0.38908 | 0.0 | 80.99 Neigh | 0.039842 | 0.039842 | 0.039842 | 0.0 | 8.29 Comm | 0.014799 | 0.014799 | 0.014799 | 0.0 | 3.08 Output | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.01 Modify | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.08 Other | | 0.03625 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 102 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1170762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170762 -524.05465 -524.05465 -454.84015 130.91599 -213.10384 -1282.3326 -524.05465 0 1170800 -524.06063 -524.06063 77.420076 64.347857 30.176217 137.73615 -524.06063 0 1170900 -524.06134 -524.06134 -9.8489886 -7.5763482 -10.976918 -10.9937 -524.06134 0 1171000 -524.06136 -524.06136 0.29609068 0.36532162 -2.0470299 2.5699804 -524.06136 0 1171100 -524.06136 -524.06136 -0.35860002 0.83744826 -1.2635661 -0.6496822 -524.06136 0 1171180 -524.06136 -524.06136 -0.041573585 -0.067008575 -0.015816601 -0.041895579 -524.06136 0 Loop time of 0.381136 on 1 procs for 418 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.054653226 -524.061357773 -524.061357773 Force two-norm initial, final = 1.09016 6.587e-05 Force max component initial, final = 1.02084 5.33094e-05 Final line search alpha, max atom move = 1 5.33094e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30744 | 0.30744 | 0.30744 | 0.0 | 80.66 Neigh | 0.032916 | 0.032916 | 0.032916 | 0.0 | 8.64 Comm | 0.011753 | 0.011753 | 0.011753 | 0.0 | 3.08 Output | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.01 Modify | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.09 Other | | 0.02864 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1171180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171180 -524.18328 -524.18328 -468.75876 176.81614 -187.12914 -1395.9633 -524.18328 0 1171200 -524.18996 -524.18996 -23.730751 -34.185765 -33.704098 -3.3023904 -524.18996 0 1171300 -524.19084 -524.19084 -3.7622755 -4.9828277 -4.8318406 -1.4721581 -524.19084 0 1171400 -524.19085 -524.19085 1.7174211 0.63584208 5.6570669 -1.1406455 -524.19085 0 1171500 -524.19085 -524.19085 -1.46819 -5.8450611 1.6039351 -0.16344385 -524.19085 0 1171600 -524.19085 -524.19085 -0.90958061 -0.11694215 -2.05522 -0.55657968 -524.19085 0 1171635 -524.19085 -524.19085 0.12412559 0.064960584 0.15350305 0.15391314 -524.19085 0 Loop time of 0.412374 on 1 procs for 455 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.183281576 -524.1908538 -524.1908538 Force two-norm initial, final = 1.18397 0.000195848 Force max component initial, final = 1.11075 0.000122473 Final line search alpha, max atom move = 1 0.000122473 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33342 | 0.33342 | 0.33342 | 0.0 | 80.85 Neigh | 0.034349 | 0.034349 | 0.034349 | 0.0 | 8.33 Comm | 0.012753 | 0.012753 | 0.012753 | 0.0 | 3.09 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.02 Modify | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.08 Other | | 0.03145 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1171635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171635 -524.31849 -524.31849 -547.16878 130.97512 -125.49156 -1646.9899 -524.31849 0 1171700 -524.32769 -524.32769 -2.1808879 -98.455267 90.150615 1.7619885 -524.32769 0 1171800 -524.32836 -524.32836 -1.0734668 -4.9063141 -9.550988 11.236902 -524.32836 0 1171900 -524.32838 -524.32838 -0.47102231 2.7987949 -3.3106509 -0.90121094 -524.32838 0 1172000 -524.32839 -524.32839 -0.51605976 0.26263585 -1.1316154 -0.67919977 -524.32839 0 1172100 -524.32839 -524.32839 -0.0078480814 -0.013631653 -0.075421028 0.065508437 -524.32839 0 1172200 -524.32839 -524.32839 0.013911132 -0.040567305 0.12172614 -0.039425435 -524.32839 0 1172273 -524.32839 -524.32839 -0.00096973537 -0.00024584587 -0.0017988935 -0.00086446672 -524.32839 0 Loop time of 0.572651 on 1 procs for 638 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.31848678 -524.328386711 -524.328386711 Force two-norm initial, final = 1.37262 2.79448e-06 Force max component initial, final = 1.30985 1.42992e-06 Final line search alpha, max atom move = 1 1.42992e-06 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46238 | 0.46238 | 0.46238 | 0.0 | 80.74 Neigh | 0.048253 | 0.048253 | 0.048253 | 0.0 | 8.43 Comm | 0.017823 | 0.017823 | 0.017823 | 0.0 | 3.11 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.08 Other | | 0.04366 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 126 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 : 1172273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172273 -524.46365 -524.46365 -723.92044 -89.400509 -102.2008 -1980.16 -524.46365 0 1172300 -524.47455 -524.47455 -50.224226 111.40982 -36.87083 -225.21167 -524.47455 0 1172400 -524.47629 -524.47629 2.3560697 6.2442922 4.9494854 -4.1255686 -524.47629 0 1172500 -524.47633 -524.47633 2.8055971 3.1364951 3.4927417 1.7875544 -524.47633 0 1172600 -524.47633 -524.47633 0.073154437 0.044498064 -0.081893741 0.25685899 -524.47633 0 1172700 -524.47633 -524.47633 0.00034602531 -0.0003605114 0.00077849743 0.0006200899 -524.47633 0 1172774 -524.47633 -524.47633 9.1983815e-05 0.00011500581 4.1944187e-05 0.00011900144 -524.47633 0 Loop time of 0.453091 on 1 procs for 501 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.463649725 -524.476328191 -524.476328191 Force two-norm initial, final = 1.63368 1.36482e-07 Force max component initial, final = 1.57386 9.45952e-08 Final line search alpha, max atom move = 1 9.45952e-08 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36532 | 0.36532 | 0.36532 | 0.0 | 80.63 Neigh | 0.038835 | 0.038835 | 0.038835 | 0.0 | 8.57 Comm | 0.01404 | 0.01404 | 0.01404 | 0.0 | 3.10 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.01 Modify | 0.00039744 | 0.00039744 | 0.00039744 | 0.0 | 0.09 Other | | 0.03444 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 101 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 : 1172774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172774 -524.61997 -524.61997 -789.03169 -292.15139 -103.57519 -1971.3685 -524.61997 0 1172800 -524.63026 -524.63026 -101.36565 -204.89178 -70.164347 -29.040813 -524.63026 0 1172900 -524.63191 -524.63191 -46.296525 -54.206339 -105.98328 21.300043 -524.63191 0 1173000 -524.63197 -524.63197 -0.17268958 -2.4905276 1.868414 0.10404484 -524.63197 0 1173100 -524.63197 -524.63197 -0.050740638 1.6362741 -0.99670027 -0.79179572 -524.63197 0 1173200 -524.63197 -524.63197 -0.34131913 0.16169634 -0.48649019 -0.69916353 -524.63197 0 1173300 -524.63197 -524.63197 -0.0044255906 0.016194726 -0.011862425 -0.017609073 -524.63197 0 Loop time of 0.491981 on 1 procs for 526 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 = -524.619970957 -524.631972765 -524.631972765 Force two-norm initial, final = 1.64333 2.13089e-05 Force max component initial, final = 1.5658 1.39872e-05 Final line search alpha, max atom move = 1 1.39872e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38131 | 0.38131 | 0.38131 | 0.0 | 77.51 Neigh | 0.057186 | 0.057186 | 0.057186 | 0.0 | 11.62 Comm | 0.016254 | 0.016254 | 0.016254 | 0.0 | 3.30 Output | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.01 Modify | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.08 Other | | 0.03676 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 Neighbor list builds = 148 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 : 1173300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173300 -524.77563 -524.77563 -728.67991 -400.57866 -48.264481 -1737.1966 -524.77563 0 1173400 -524.78466 -524.78466 -9.8005724 -41.99519 32.227585 -19.634112 -524.78466 0 1173500 -524.78475 -524.78475 -5.1988992 -1.0800818 -18.020039 3.5034226 -524.78475 0 1173600 -524.78475 -524.78475 -1.6923514 -1.7015167 0.43394688 -3.8094845 -524.78475 0 1173700 -524.78475 -524.78475 0.14765243 -0.0093526491 -0.024265699 0.47657565 -524.78475 0 1173800 -524.78475 -524.78475 -0.18656024 -0.15743331 -0.26642263 -0.13582479 -524.78475 0 1173900 -524.78475 -524.78475 0.010682604 0.045783865 0.086342176 -0.10007823 -524.78475 0 1174000 -524.78475 -524.78475 -0.00050243537 0.020062619 0.015781576 -0.037351501 -524.78475 0 1174100 -524.78475 -524.78475 -2.2071384e-05 0.00013204689 -6.5315335e-06 -0.00019172951 -524.78475 0 1174116 -524.78475 -524.78475 -4.0063188e-05 -0.00074054714 0.00054156136 7.8796211e-05 -524.78475 0 Loop time of 0.716936 on 1 procs for 816 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.775628276 -524.784750278 -524.784750278 Force two-norm initial, final = 1.47202 7.32416e-07 Force max component initial, final = 1.37889 5.87486e-07 Final line search alpha, max atom move = 1 5.87486e-07 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59199 | 0.59199 | 0.59199 | 0.0 | 82.57 Neigh | 0.045529 | 0.045529 | 0.045529 | 0.0 | 6.35 Comm | 0.022081 | 0.022081 | 0.022081 | 0.0 | 3.08 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.01 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.09 Other | | 0.05662 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 118 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1174116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174116 -524.91397 -524.91397 -554.65745 -393.79987 105.59978 -1375.7723 -524.91397 0 1174200 -524.91956 -524.91956 -7.2152013 -14.870427 -3.0687129 -3.7064642 -524.91956 0 1174300 -524.91962 -524.91962 -0.4580783 1.5646342 -1.9262858 -1.0125833 -524.91962 0 1174400 -524.91962 -524.91962 0.015026465 0.055120574 -0.11648726 0.10644608 -524.91962 0 1174500 -524.91962 -524.91962 0.011399811 -0.059192563 -0.11257769 0.20596968 -524.91962 0 1174562 -524.91962 -524.91962 0.00019495485 -0.00066086016 0.0013428113 -9.7086628e-05 -524.91962 0 Loop time of 0.399172 on 1 procs for 446 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.913967358 -524.919623097 -524.919623097 Force two-norm initial, final = 1.18602 2.0121e-06 Force max component initial, final = 1.09144 1.0648e-06 Final line search alpha, max atom move = 1 1.0648e-06 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32358 | 0.32358 | 0.32358 | 0.0 | 81.06 Neigh | 0.032191 | 0.032191 | 0.032191 | 0.0 | 8.06 Comm | 0.012462 | 0.012462 | 0.012462 | 0.0 | 3.12 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.08 Other | | 0.03057 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19551 ave 19551 max 19551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19551 Ave neighs/atom = 168.543 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1174562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174562 -525.02023 -525.02023 -371.18184 -408.0058 267.51727 -973.05698 -525.02023 0 1174600 -525.02294 -525.02294 8.0267373 22.47254 -10.892757 12.500429 -525.02294 0 1174700 -525.02307 -525.02307 -2.7758359 8.8346678 -2.9019705 -14.260205 -525.02307 0 1174800 -525.02307 -525.02307 -0.42227833 1.7045723 -1.2298311 -1.7415762 -525.02307 0 1174900 -525.02307 -525.02307 -0.67640326 -2.1820911 0.085672466 0.067208868 -525.02307 0 1175000 -525.02307 -525.02307 0.038126903 0.04028702 0.03604598 0.03804771 -525.02307 0 1175091 -525.02307 -525.02307 -0.0039440268 -0.0051559581 -0.0044060726 -0.0022700496 -525.02307 0 Loop time of 0.457975 on 1 procs for 529 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 = -525.020230844 -525.023072308 -525.023072308 Force two-norm initial, final = 0.896549 5.67864e-06 Force max component initial, final = 0.771673 4.08833e-06 Final line search alpha, max atom move = 1 4.08833e-06 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38519 | 0.38519 | 0.38519 | 0.0 | 84.11 Neigh | 0.022401 | 0.022401 | 0.022401 | 0.0 | 4.89 Comm | 0.013514 | 0.013514 | 0.013514 | 0.0 | 2.95 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00040245 | 0.00040245 | 0.00040245 | 0.0 | 0.09 Other | | 0.03639 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19583 ave 19583 max 19583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19583 Ave neighs/atom = 168.819 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1175091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175091 -525.08614 -525.08614 -214.14454 -463.30964 395.61284 -574.73682 -525.08614 0 1175100 -525.08696 -525.08696 -76.940365 -327.65279 156.04969 -59.217995 -525.08696 0 1175200 -525.08718 -525.08718 -1.0452393 -0.77099824 -1.6382462 -0.72647359 -525.08718 0 1175300 -525.08718 -525.08718 -0.33432667 -0.40249559 -0.048126474 -0.55235796 -525.08718 0 1175400 -525.08718 -525.08718 -0.28443887 -0.44570157 -0.089550686 -0.31806435 -525.08718 0 1175500 -525.08718 -525.08718 -0.00027767998 -0.00078992185 -0.00059506843 0.00055195032 -525.08718 0 1175504 -525.08718 -525.08718 0.0092522371 0.0098201374 0.0096381009 0.008298473 -525.08718 0 Loop time of 0.358866 on 1 procs for 413 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 = -525.08613921 -525.087178473 -525.087178473 Force two-norm initial, final = 0.679783 1.28777e-05 Force max component initial, final = 0.455687 7.78636e-06 Final line search alpha, max atom move = 1 7.78636e-06 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29953 | 0.29953 | 0.29953 | 0.0 | 83.47 Neigh | 0.019978 | 0.019978 | 0.019978 | 0.0 | 5.57 Comm | 0.01071 | 0.01071 | 0.01071 | 0.0 | 2.98 Output | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.02 Modify | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.08 Other | | 0.0283 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1175504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175504 -525.1101 -525.1101 -81.376828 -522.02722 482.35117 -204.45443 -525.1101 0 1175600 -525.11032 -525.11032 -2.7376144 1.371928 -1.239176 -8.3455952 -525.11032 0 1175700 -525.11032 -525.11032 0.5287153 0.14862997 2.3566867 -0.91917078 -525.11032 0 1175800 -525.11032 -525.11032 0.20913546 0.62340552 0.678079 -0.67407815 -525.11032 0 1175899 -525.11032 -525.11032 0.042338459 0.048666165 0.030049328 0.048299885 -525.11032 0 Loop time of 0.352351 on 1 procs for 395 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.110103589 -525.110320454 -525.110320454 Force two-norm initial, final = 0.588603 7.26769e-05 Force max component initial, final = 0.413845 3.8588e-05 Final line search alpha, max atom move = 1 3.8588e-05 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28908 | 0.28908 | 0.28908 | 0.0 | 82.04 Neigh | 0.024865 | 0.024865 | 0.024865 | 0.0 | 7.06 Comm | 0.010781 | 0.010781 | 0.010781 | 0.0 | 3.06 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.00031567 | 0.00031567 | 0.00031567 | 0.0 | 0.09 Other | | 0.02726 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1175899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175899 -525.09629 -525.09629 35.958954 -540.86111 529.4112 119.32678 -525.09629 0 1175900 -525.0964 -525.0964 -60.890086 -39.633298 -58.564959 -84.472001 -525.0964 0 1176000 -525.09644 -525.09644 0.84133226 1.5646523 2.1763176 -1.2169732 -525.09644 0 1176100 -525.09644 -525.09644 -0.099352276 2.5746879 -0.68109315 -2.1916516 -525.09644 0 1176200 -525.09644 -525.09644 -0.15619386 0.56493294 0.13208858 -1.1656031 -525.09644 0 1176300 -525.09644 -525.09644 0.00039295572 0.0029927244 -5.8007966e-05 -0.0017558493 -525.09644 0 1176308 -525.09644 -525.09644 0.0011715975 -0.00011841293 0.004273992 -0.00064078644 -525.09644 0 Loop time of 0.339956 on 1 procs for 409 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.096291775 -525.096441641 -525.096441641 Force two-norm initial, final = 0.608166 4.68991e-06 Force max component initial, final = 0.428757 3.38736e-06 Final line search alpha, max atom move = 1 3.38736e-06 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29851 | 0.29851 | 0.29851 | 0.0 | 87.81 Neigh | 0.0038848 | 0.0038848 | 0.0038848 | 0.0 | 1.14 Comm | 0.0093555 | 0.0093555 | 0.0093555 | 0.0 | 2.75 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00029349 | 0.00029349 | 0.00029349 | 0.0 | 0.09 Other | | 0.02785 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1176308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176308 -525.11686 -525.11686 -59.845629 -14.449572 11.550289 -176.6376 -525.11686 0 1176400 -525.11695 -525.11695 10.557649 13.668194 12.059226 5.9455279 -525.11695 0 1176500 -525.11695 -525.11695 0.0066140383 0.057143792 -0.049356362 0.012054685 -525.11695 0 1176600 -525.11695 -525.11695 0.10450048 0.096735132 0.091434035 0.12533226 -525.11695 0 1176695 -525.11695 -525.11695 -0.00054682809 0.00052537362 -0.0032391529 0.001073295 -525.11695 0 Loop time of 0.32712 on 1 procs for 387 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 = -525.116860987 -525.116953807 -525.116953807 Force two-norm initial, final = 0.147928 1.19548e-05 Force max component initial, final = 0.140029 2.82927e-06 Final line search alpha, max atom move = 1 2.82927e-06 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28179 | 0.28179 | 0.28179 | 0.0 | 86.14 Neigh | 0.009347 | 0.009347 | 0.009347 | 0.0 | 2.86 Comm | 0.0093064 | 0.0093064 | 0.0093064 | 0.0 | 2.84 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.01 Modify | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.08 Other | | 0.02636 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 1176695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176695 -525.07629 -525.07629 142.95826 -491.20479 560.44548 359.63409 -525.07629 0 1176700 -525.07661 -525.07661 -63.059839 -206.99628 281.4726 -263.65584 -525.07661 0 1176800 -525.07676 -525.07676 -1.8913264 -1.2270496 -2.3582424 -2.0886871 -525.07676 0 1176900 -525.07676 -525.07676 0.0082122415 0.022296961 0.00052044988 0.0018193134 -525.07676 0 1176951 -525.07676 -525.07676 0.00072675321 0.0077294711 -0.0011025615 -0.00444665 -525.07676 0 Loop time of 0.232113 on 1 procs for 256 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.076292519 -525.076764311 -525.076764311 Force two-norm initial, final = 0.662329 2.45608e-05 Force max component initial, final = 0.444276 6.81664e-06 Final line search alpha, max atom move = 1 6.81664e-06 Iterations, force evaluations = 256 512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18852 | 0.18852 | 0.18852 | 0.0 | 81.22 Neigh | 0.018626 | 0.018626 | 0.018626 | 0.0 | 8.02 Comm | 0.0071659 | 0.0071659 | 0.0071659 | 0.0 | 3.09 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.02 Modify | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.07 Other | | 0.01759 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 48 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1176951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176951 -525.01693 -525.01693 261.70055 -326.59325 543.95162 567.74327 -525.01693 0 1177000 -525.01786 -525.01786 -0.76522753 -22.337456 19.713781 0.32799206 -525.01786 0 1177100 -525.01791 -525.01791 2.6631193 1.9967095 3.8315627 2.1610856 -525.01791 0 1177200 -525.01791 -525.01791 0.010628974 -0.016700627 -0.0043782496 0.052965797 -525.01791 0 1177300 -525.01791 -525.01791 -0.0016649245 0.010113549 -0.0072736503 -0.0078346723 -525.01791 0 1177306 -525.01791 -525.01791 0.078631265 0.082209756 0.076530185 0.077153855 -525.01791 0 Loop time of 0.308873 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 = -525.016925293 -525.017905485 -525.017905485 Force two-norm initial, final = 0.689836 0.000108216 Force max component initial, final = 0.450097 6.51964e-05 Final line search alpha, max atom move = 1 6.51964e-05 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25821 | 0.25821 | 0.25821 | 0.0 | 83.60 Neigh | 0.016536 | 0.016536 | 0.016536 | 0.0 | 5.35 Comm | 0.0091803 | 0.0091803 | 0.0091803 | 0.0 | 2.97 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.02 Modify | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.09 Other | | 0.02463 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1177306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177306 -524.95155 -524.95155 398.50599 -34.607692 508.41889 721.70678 -524.95155 0 1177400 -524.95304 -524.95304 1.6966677 1.9600683 1.2102086 1.919726 -524.95304 0 1177500 -524.95304 -524.95304 0.27285303 -2.8812103 2.6336594 1.0661101 -524.95304 0 1177600 -524.95304 -524.95304 0.048913258 -0.11476646 0.44352812 -0.18202188 -524.95304 0 1177700 -524.95304 -524.95304 0.023868981 0.030237564 0.028658758 0.012710622 -524.95304 0 1177711 -524.95304 -524.95304 -0.074214982 -0.05904956 -0.092808966 -0.07078642 -524.95304 0 Loop time of 0.357539 on 1 procs for 405 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 = -524.951545347 -524.95303848 -524.95303848 Force two-norm initial, final = 0.722428 0.000111052 Force max component initial, final = 0.572242 7.35986e-05 Final line search alpha, max atom move = 1 7.35986e-05 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2952 | 0.2952 | 0.2952 | 0.0 | 82.56 Neigh | 0.022878 | 0.022878 | 0.022878 | 0.0 | 6.40 Comm | 0.010892 | 0.010892 | 0.010892 | 0.0 | 3.05 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.02 Modify | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.08 Other | | 0.02821 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1177711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177711 -524.89316 -524.89316 525.54383 310.74592 453.49588 812.38968 -524.89316 0 1177800 -524.895 -524.895 -19.426639 -20.602504 -21.170723 -16.506691 -524.895 0 1177900 -524.89501 -524.89501 0.4040554 -0.51737553 0.86395265 0.86558908 -524.89501 0 1178000 -524.89501 -524.89501 -0.0017155832 0.0025009335 -0.0035632814 -0.0040844018 -524.89501 0 1178090 -524.89501 -524.89501 2.3209245e-05 -2.6049472e-06 3.0973337e-05 4.1259345e-05 -524.89501 0 Loop time of 0.339383 on 1 procs for 379 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 = -524.893158483 -524.895011783 -524.895011783 Force two-norm initial, final = 0.801061 8.14151e-07 Force max component initial, final = 0.644298 1.64059e-07 Final line search alpha, max atom move = 1 1.64059e-07 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2768 | 0.2768 | 0.2768 | 0.0 | 81.56 Neigh | 0.025337 | 0.025337 | 0.025337 | 0.0 | 7.47 Comm | 0.010485 | 0.010485 | 0.010485 | 0.0 | 3.09 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.01 Modify | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.08 Other | | 0.02645 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1178090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178090 -524.85037 -524.85037 484.69863 335.36239 353.63181 765.10168 -524.85037 0 1178100 -524.85149 -524.85149 -2.9624319 -9.8582585 -14.744721 15.715684 -524.85149 0 1178200 -524.85189 -524.85189 0.94097184 5.5354316 5.8558461 -8.5683622 -524.85189 0 1178300 -524.85189 -524.85189 0.053260114 -1.0178859 -0.058012524 1.2356787 -524.85189 0 1178400 -524.85189 -524.85189 -0.12039325 -0.083681423 -0.080853706 -0.19664463 -524.85189 0 1178500 -524.85189 -524.85189 -0.0359827 0.0074144018 -0.086055816 -0.029306685 -524.85189 0 1178600 -524.85189 -524.85189 -0.00050415532 -0.00051143665 -0.00064625029 -0.00035477903 -524.85189 0 1178676 -524.85189 -524.85189 -4.3115357e-06 5.2367569e-06 -4.2822178e-06 -1.3889146e-05 -524.85189 0 Loop time of 0.50492 on 1 procs for 586 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.850365428 -524.851891997 -524.851891997 Force two-norm initial, final = 0.738357 1.36443e-08 Force max component initial, final = 0.60699 1.10198e-08 Final line search alpha, max atom move = 1 1.10198e-08 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4249 | 0.4249 | 0.4249 | 0.0 | 84.15 Neigh | 0.024863 | 0.024863 | 0.024863 | 0.0 | 4.92 Comm | 0.014827 | 0.014827 | 0.014827 | 0.0 | 2.94 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.08 Other | | 0.03983 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1178676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178676 -524.81943 -524.81943 228.58584 -104.49588 211.63452 578.61887 -524.81943 0 1178700 -524.82002 -524.82002 -7.7186327 -10.992716 -1.6208292 -10.542353 -524.82002 0 1178800 -524.82014 -524.82014 -0.52432451 -1.2568304 -0.091083469 -0.22505964 -524.82014 0 1178900 -524.82015 -524.82015 -0.30082102 -0.42238948 0.023689514 -0.50376309 -524.82015 0 1179000 -524.82015 -524.82015 -0.061696904 -0.1181825 0.027006691 -0.0939149 -524.82015 0 1179100 -524.82015 -524.82015 -0.0010602879 -0.0033560787 -0.0021993974 0.0023746125 -524.82015 0 1179200 -524.82015 -524.82015 2.7962335e-08 -1.068014e-06 -1.3515283e-06 2.5034293e-06 -524.82015 0 1179222 -524.82015 -524.82015 -1.0099755e-07 -1.4706492e-06 9.7489867e-07 1.9275791e-07 -524.82015 0 Loop time of 0.460402 on 1 procs for 546 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.819429986 -524.820145381 -524.820145381 Force two-norm initial, final = 0.505885 1.41329e-09 Force max component initial, final = 0.459183 1.16733e-09 Final line search alpha, max atom move = 1 1.16733e-09 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39716 | 0.39716 | 0.39716 | 0.0 | 86.26 Neigh | 0.012427 | 0.012427 | 0.012427 | 0.0 | 2.70 Comm | 0.013171 | 0.013171 | 0.013171 | 0.0 | 2.86 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.09 Other | | 0.03714 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1179222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179222 -524.7956 -524.7956 172.65354 -101.05988 115.83287 503.18763 -524.7956 0 1179300 -524.79604 -524.79604 -11.698302 -26.758848 3.406252 -11.742311 -524.79604 0 1179400 -524.79605 -524.79605 1.0914387 2.1975122 2.1955794 -1.1187755 -524.79605 0 1179500 -524.79605 -524.79605 -0.52689023 -0.43244771 -0.11419292 -1.0340301 -524.79605 0 1179600 -524.79605 -524.79605 0.0085587095 0.028347681 0.0019033943 -0.0045749473 -524.79605 0 1179700 -524.79605 -524.79605 0.0029256769 0.0047748002 0.0012133495 0.002788881 -524.79605 0 1179761 -524.79605 -524.79605 -0.00010016576 -9.3985714e-05 -0.00013326298 -7.3248596e-05 -524.79605 0 Loop time of 0.454759 on 1 procs for 539 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.79560181 -524.796047132 -524.796047132 Force two-norm initial, final = 0.422598 2.23574e-07 Force max component initial, final = 0.399383 1.05786e-07 Final line search alpha, max atom move = 1 1.05786e-07 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39049 | 0.39049 | 0.39049 | 0.0 | 85.87 Neigh | 0.014003 | 0.014003 | 0.014003 | 0.0 | 3.08 Comm | 0.012938 | 0.012938 | 0.012938 | 0.0 | 2.84 Output | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.01 Modify | 0.0004065 | 0.0004065 | 0.0004065 | 0.0 | 0.09 Other | | 0.03686 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1179761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179761 -524.78049 -524.78049 177.09079 30.547434 34.234112 466.49084 -524.78049 0 1179800 -524.78079 -524.78079 -9.0182593 3.7245793 -6.5120762 -24.267281 -524.78079 0 1179900 -524.78082 -524.78082 -1.294518 0.67113467 0.9249728 -5.4796614 -524.78082 0 1180000 -524.78082 -524.78082 -0.60339603 0.68556164 -1.0106529 -1.4850968 -524.78082 0 1180100 -524.78082 -524.78082 -0.11682145 0.16665031 -0.18164393 -0.33547071 -524.78082 0 1180200 -524.78082 -524.78082 -0.00036794719 -0.0022940448 -0.0023617487 0.0035519519 -524.78082 0 1180248 -524.78082 -524.78082 -0.00097980723 -0.00096272496 -0.0011499714 -0.00082672534 -524.78082 0 Loop time of 0.418973 on 1 procs for 487 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.780492039 -524.780815815 -524.780815815 Force two-norm initial, final = 0.374609 1.36898e-06 Force max component initial, final = 0.370303 9.13015e-07 Final line search alpha, max atom move = 1 9.13015e-07 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3577 | 0.3577 | 0.3577 | 0.0 | 85.37 Neigh | 0.015644 | 0.015644 | 0.015644 | 0.0 | 3.73 Comm | 0.01204 | 0.01204 | 0.01204 | 0.0 | 2.87 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.01 Modify | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.08 Other | | 0.0332 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1180248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180248 -524.77461 -524.77461 189.7048 163.15068 -41.718646 447.68238 -524.77461 0 1180300 -524.77486 -524.77486 7.9545409 -14.552421 13.377521 25.038523 -524.77486 0 1180400 -524.77489 -524.77489 0.2665103 -0.35506594 0.24674883 0.907848 -524.77489 0 1180500 -524.77489 -524.77489 0.46650653 0.67799041 0.86108302 -0.13955384 -524.77489 0 1180600 -524.77489 -524.77489 0.10452605 0.27229935 -0.039654724 0.080933535 -524.77489 0 1180691 -524.77489 -524.77489 0.0052857505 0.0063000445 0.0055429198 0.0040142871 -524.77489 0 Loop time of 0.385943 on 1 procs for 443 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 = -524.774606872 -524.774890517 -524.774890517 Force two-norm initial, final = 0.381906 7.80784e-06 Force max component initial, final = 0.355418 5.00209e-06 Final line search alpha, max atom move = 1 5.00209e-06 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32595 | 0.32595 | 0.32595 | 0.0 | 84.46 Neigh | 0.018057 | 0.018057 | 0.018057 | 0.0 | 4.68 Comm | 0.011189 | 0.011189 | 0.011189 | 0.0 | 2.90 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.08 Other | | 0.03038 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 1180691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180691 -524.7779 -524.7779 136.30481 131.51013 -125.01957 402.42387 -524.7779 0 1180700 -524.77805 -524.77805 -16.963065 -63.446811 23.063283 -10.505666 -524.77805 0 1180800 -524.77816 -524.77816 6.1015084 12.291351 -1.5035274 7.516702 -524.77816 0 1180900 -524.77816 -524.77816 -0.31907604 -0.21838182 0.53968495 -1.2785313 -524.77816 0 1181000 -524.77816 -524.77816 -0.028732348 0.22963226 0.029908399 -0.3457377 -524.77816 0 1181100 -524.77816 -524.77816 0.0016393308 0.040138164 0.025793296 -0.061013467 -524.77816 0 1181200 -524.77816 -524.77816 -0.0055949932 -0.007126296 -0.0093976872 -0.00026099642 -524.77816 0 1181259 -524.77816 -524.77816 6.7252889e-07 -6.8601068e-05 -2.6066999e-05 9.6685653e-05 -524.77816 0 Loop time of 0.485398 on 1 procs for 568 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.777901773 -524.778163132 -524.778163132 Force two-norm initial, final = 0.355536 1.09762e-07 Force max component initial, final = 0.319532 7.67658e-08 Final line search alpha, max atom move = 1 7.67658e-08 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41632 | 0.41632 | 0.41632 | 0.0 | 85.77 Neigh | 0.016232 | 0.016232 | 0.016232 | 0.0 | 3.34 Comm | 0.013758 | 0.013758 | 0.013758 | 0.0 | 2.83 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00037956 | 0.00037956 | 0.00037956 | 0.0 | 0.08 Other | | 0.03864 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 1181259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181259 -524.7947 -524.7947 -89.066084 -270.69938 -239.17007 242.67121 -524.7947 0 1181300 -524.79504 -524.79504 -3.2506734 2.4475227 -6.560478 -5.6390651 -524.79504 0 1181400 -524.79505 -524.79505 -0.04708676 -0.040267353 -0.10742675 0.0064338262 -524.79505 0 1181500 -524.79505 -524.79505 -0.12620653 -0.37107007 0.029003804 -0.036553328 -524.79505 0 1181594 -524.79505 -524.79505 -0.01350428 -0.0074662394 -0.037900628 0.0048540268 -524.79505 0 Loop time of 0.289318 on 1 procs for 335 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 = -524.794701766 -524.795051963 -524.795051963 Force two-norm initial, final = 0.361445 4.59774e-05 Force max component initial, final = 0.214963 3.00974e-05 Final line search alpha, max atom move = 1 3.00974e-05 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24717 | 0.24717 | 0.24717 | 0.0 | 85.43 Neigh | 0.010334 | 0.010334 | 0.010334 | 0.0 | 3.57 Comm | 0.008235 | 0.008235 | 0.008235 | 0.0 | 2.85 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.01 Modify | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.09 Other | | 0.02328 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 1181594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181594 -524.82807 -524.82807 -148.57671 -266.95909 -317.36013 138.5891 -524.82807 0 1181600 -524.82853 -524.82853 24.196687 15.015649 36.873468 20.700943 -524.82853 0 1181700 -524.82855 -524.82855 0.0032892895 -0.029606005 0.020066803 0.01940707 -524.82855 0 1181799 -524.82855 -524.82855 -0.022027676 -0.028902406 -0.011970229 -0.025210394 -524.82855 0 Loop time of 0.175009 on 1 procs for 205 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 = -524.828072235 -524.828549577 -524.828549577 Force two-norm initial, final = 0.369616 3.51259e-05 Force max component initial, final = 0.252004 2.29502e-05 Final line search alpha, max atom move = 1 2.29502e-05 Iterations, force evaluations = 205 410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15084 | 0.15084 | 0.15084 | 0.0 | 86.19 Neigh | 0.004786 | 0.004786 | 0.004786 | 0.0 | 2.73 Comm | 0.0049865 | 0.0049865 | 0.0049865 | 0.0 | 2.85 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.01 Modify | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.08 Other | | 0.01424 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1181799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181799 -524.87116 -524.87116 -95.402996 21.754539 -362.31582 54.352289 -524.87116 0 1181800 -524.87118 -524.87118 104.24546 144.61616 61.645594 106.47462 -524.87118 0 1181877 -524.87157 -524.87157 0.0090861311 -0.035477802 -0.025779248 0.088515443 -524.87157 0 Loop time of 0.0672321 on 1 procs for 78 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 = -524.871155787 -524.871568392 -524.871568392 Force two-norm initial, final = 0.313948 8.03013e-05 Force max component initial, final = 0.287673 7.0273e-05 Final line search alpha, max atom move = 1 7.0273e-05 Iterations, force evaluations = 78 156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057571 | 0.057571 | 0.057571 | 0.0 | 85.63 Neigh | 0.0023236 | 0.0023236 | 0.0023236 | 0.0 | 3.46 Comm | 0.0019321 | 0.0019321 | 0.0019321 | 0.0 | 2.87 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.02 Modify | 5.1498e-05 | 5.1498e-05 | 5.1498e-05 | 0.0 | 0.08 Other | | 0.005342 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 1181877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181877 -524.91203 -524.91203 -76.714083 250.05963 -399.49279 -80.709089 -524.91203 0 1181900 -524.91235 -524.91235 6.2774976 13.932502 -0.85410347 5.7540943 -524.91235 0 1182000 -524.91235 -524.91235 -0.18014268 0.082755882 -0.27033905 -0.35284488 -524.91235 0 1182100 -524.91235 -524.91235 -0.22132247 -0.56027633 -0.014316591 -0.089374488 -524.91235 0 1182200 -524.91235 -524.91235 -0.026671801 0.0041218774 -0.049115793 -0.035021486 -524.91235 0 1182300 -524.91235 -524.91235 0.00057029617 -0.0029714485 -0.0060502984 0.010732635 -524.91235 0 1182400 -524.91235 -524.91235 7.491712e-07 1.1108615e-06 5.5685755e-07 5.7979451e-07 -524.91235 0 1182488 -524.91235 -524.91235 4.4193627e-09 -3.6814922e-09 2.4288283e-08 -7.3487025e-09 -524.91235 0 Loop time of 0.509799 on 1 procs for 611 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 = -524.912025975 -524.912353578 -524.912353578 Force two-norm initial, final = 0.391326 3.01217e-11 Force max component initial, final = 0.317169 1.92853e-11 Final line search alpha, max atom move = 1 1.92853e-11 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44838 | 0.44838 | 0.44838 | 0.0 | 87.95 Neigh | 0.005512 | 0.005512 | 0.005512 | 0.0 | 1.08 Comm | 0.013991 | 0.013991 | 0.013991 | 0.0 | 2.74 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.00042558 | 0.00042558 | 0.00042558 | 0.0 | 0.08 Other | | 0.04142 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1182488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182488 -524.93861 -524.93861 -67.827661 365.19898 -421.53737 -147.14459 -524.93861 0 1182500 -524.9388 -524.9388 11.834448 5.7003595 22.49264 7.3103445 -524.9388 0 1182600 -524.93881 -524.93881 2.7542477 5.1926686 2.1815946 0.88847985 -524.93881 0 1182700 -524.93881 -524.93881 -0.61268512 -0.45051801 -2.0058721 0.61833477 -524.93881 0 1182800 -524.93881 -524.93881 -0.46691695 0.42336314 -0.84934547 -0.97476851 -524.93881 0 1182900 -524.93881 -524.93881 0.033504661 0.0314244 0.039256559 0.029833025 -524.93881 0 1183000 -524.93881 -524.93881 0.0012564847 0.0021166444 -0.00084938426 0.002502194 -524.93881 0 1183100 -524.93881 -524.93881 8.2599036e-05 0.00053690719 0.00013201823 -0.00042112831 -524.93881 0 1183193 -524.93881 -524.93881 -1.1119211e-07 1.2204782e-05 -1.0703035e-05 -1.8353232e-06 -524.93881 0 Loop time of 0.592602 on 1 procs for 705 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.938610581 -524.938813269 -524.938813269 Force two-norm initial, final = 0.461899 2.42732e-08 Force max component initial, final = 0.334653 9.68697e-09 Final line search alpha, max atom move = 1 9.68697e-09 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51812 | 0.51812 | 0.51812 | 0.0 | 87.43 Neigh | 0.0093925 | 0.0093925 | 0.0093925 | 0.0 | 1.58 Comm | 0.016456 | 0.016456 | 0.016456 | 0.0 | 2.78 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.01 Modify | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.09 Other | | 0.04803 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1183193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183193 -524.9408 -524.9408 -4.0322697 414.58333 -412.24213 -14.438009 -524.9408 0 1183200 -524.94086 -524.94086 1.9756613 4.029328 1.5768948 0.32076101 -524.94086 0 1183300 -524.94087 -524.94087 0.076865537 0.10103146 0.1067523 0.022812857 -524.94087 0 1183343 -524.94087 -524.94087 -0.0028921577 -0.004544944 -0.010091088 0.0059595594 -524.94087 0 Loop time of 0.124666 on 1 procs for 150 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 = -524.940799302 -524.940865253 -524.940865253 Force two-norm initial, final = 0.464293 1.67705e-05 Force max component initial, final = 0.329118 8.01239e-06 Final line search alpha, max atom move = 1 8.01239e-06 Iterations, force evaluations = 150 300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11101 | 0.11101 | 0.11101 | 0.0 | 89.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033271 | 0.0033271 | 0.0033271 | 0.0 | 2.67 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.02 Modify | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.08 Other | | 0.01021 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1183343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183343 -524.91207 -524.91207 62.480205 397.97282 -375.76113 165.22893 -524.91207 0 1183400 -524.91229 -524.91229 -0.3646002 0.77356057 -0.10981136 -1.7575498 -524.91229 0 1183500 -524.91229 -524.91229 0.19663359 0.14856382 -0.13503298 0.57636992 -524.91229 0 1183600 -524.91229 -524.91229 0.016158736 0.028925135 0.0074377975 0.012113275 -524.91229 0 1183606 -524.91229 -524.91229 0.0078853498 0.0087486442 0.0087942371 0.0061131681 -524.91229 0 Loop time of 0.22501 on 1 procs for 263 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 = -524.912066488 -524.912292975 -524.912292975 Force two-norm initial, final = 0.458449 1.41082e-05 Force max component initial, final = 0.315931 6.98293e-06 Final line search alpha, max atom move = 1 6.98293e-06 Iterations, force evaluations = 263 526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19442 | 0.19442 | 0.19442 | 0.0 | 86.40 Neigh | 0.0061946 | 0.0061946 | 0.0061946 | 0.0 | 2.75 Comm | 0.0063126 | 0.0063126 | 0.0063126 | 0.0 | 2.81 Output | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.02 Modify | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.09 Other | | 0.01786 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 1183606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183606 -524.85096 -524.85096 81.715705 324.33472 -318.75907 239.57146 -524.85096 0 1183700 -524.85168 -524.85168 -0.47513175 -0.81178603 -0.082131509 -0.53147771 -524.85168 0 1183800 -524.85168 -524.85168 -0.049341828 -0.4775594 -0.12535516 0.45488907 -524.85168 0 1183888 -524.85168 -524.85168 -0.00075436237 -0.0025565304 0.001344848 -0.0010514047 -524.85168 0 Loop time of 0.244273 on 1 procs for 282 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.850963925 -524.851681567 -524.851681567 Force two-norm initial, final = 0.429744 2.77491e-06 Force max component initial, final = 0.257485 2.0295e-06 Final line search alpha, max atom move = 1 2.0295e-06 Iterations, force evaluations = 282 564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2085 | 0.2085 | 0.2085 | 0.0 | 85.36 Neigh | 0.0093293 | 0.0093293 | 0.0093293 | 0.0 | 3.82 Comm | 0.0069559 | 0.0069559 | 0.0069559 | 0.0 | 2.85 Output | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.01 Modify | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.08 Other | | 0.01925 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 1183888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183888 -524.76041 -524.76041 125.64232 267.96776 -227.26071 336.21991 -524.76041 0 1183900 -524.76191 -524.76191 -92.917914 81.95216 -207.6456 -153.0603 -524.76191 0 1184000 -524.76207 -524.76207 -3.6231345 -10.014262 4.7396432 -5.5947845 -524.76207 0 1184100 -524.76207 -524.76207 -0.96593894 -1.1244272 -0.44290764 -1.330482 -524.76207 0 1184200 -524.76207 -524.76207 -0.11577075 -0.020884285 -0.14092549 -0.18550246 -524.76207 0 1184300 -524.76207 -524.76207 -0.00030404003 -0.0076184797 0.015183013 -0.0084766533 -524.76207 0 1184385 -524.76207 -524.76207 -0.0012128648 -0.0032197701 -0.0005414357 0.00012261142 -524.76207 0 Loop time of 0.439259 on 1 procs for 497 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.760407123 -524.762073924 -524.762073924 Force two-norm initial, final = 0.43915 2.6211e-06 Force max component initial, final = 0.266942 2.55651e-06 Final line search alpha, max atom move = 1 2.55651e-06 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36925 | 0.36925 | 0.36925 | 0.0 | 84.06 Neigh | 0.021957 | 0.021957 | 0.021957 | 0.0 | 5.00 Comm | 0.01295 | 0.01295 | 0.01295 | 0.0 | 2.95 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.01 Modify | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.09 Other | | 0.03464 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1184385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184385 -524.64713 -524.64713 235.3192 269.44569 -96.309317 532.82124 -524.64713 0 1184400 -524.65002 -524.65002 17.67857 8.2429727 57.935007 -13.142268 -524.65002 0 1184500 -524.65041 -524.65041 0.98149432 19.259565 9.3123485 -25.627431 -524.65041 0 1184600 -524.65043 -524.65043 4.5613468 1.2395663 4.712543 7.7319311 -524.65043 0 1184700 -524.65043 -524.65043 3.9391585 5.3087799 6.4060219 0.10267368 -524.65043 0 1184800 -524.65043 -524.65043 0.69858755 1.3295988 -0.16325987 0.92942368 -524.65043 0 1184900 -524.65043 -524.65043 0.0076747541 0.0092990892 0.0061923204 0.0075328525 -524.65043 0 1185000 -524.65043 -524.65043 0.00017358508 3.6447829e-05 0.00038217406 0.00010213336 -524.65043 0 1185012 -524.65043 -524.65043 2.2009125e-06 2.9690925e-05 1.3885246e-06 -2.4476712e-05 -524.65043 0 Loop time of 0.55443 on 1 procs for 627 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 = -524.647133118 -524.650430374 -524.650430374 Force two-norm initial, final = 0.558665 3.62304e-08 Force max component initial, final = 0.423097 2.35819e-08 Final line search alpha, max atom move = 1 2.35819e-08 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46416 | 0.46416 | 0.46416 | 0.0 | 83.72 Neigh | 0.029885 | 0.029885 | 0.029885 | 0.0 | 5.39 Comm | 0.01637 | 0.01637 | 0.01637 | 0.0 | 2.95 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.01 Modify | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 0.08 Other | | 0.04347 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1185012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185012 -524.52136 -524.52136 356.67435 279.16789 32.455011 758.40016 -524.52136 0 1185100 -524.52661 -524.52661 12.154323 -11.374377 39.355671 8.4816739 -524.52661 0 1185200 -524.52666 -524.52666 -1.6722637 -4.6175502 -1.5044303 1.1051895 -524.52666 0 1185300 -524.52666 -524.52666 2.0588127 1.8042589 4.3869493 -0.014770066 -524.52666 0 1185400 -524.52666 -524.52666 -0.060858368 -0.7099206 0.69314577 -0.16580027 -524.52666 0 1185500 -524.52666 -524.52666 -0.0031680184 0.01633058 -0.018631642 -0.0072029934 -524.52666 0 1185510 -524.52666 -524.52666 -0.0036954427 -0.0082338941 0.0029853787 -0.0058378128 -524.52666 0 Loop time of 0.449347 on 1 procs for 498 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.521364065 -524.526659129 -524.526659129 Force two-norm initial, final = 0.73067 9.91341e-06 Force max component initial, final = 0.602387 6.54259e-06 Final line search alpha, max atom move = 1 6.54259e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36898 | 0.36898 | 0.36898 | 0.0 | 82.11 Neigh | 0.032365 | 0.032365 | 0.032365 | 0.0 | 7.20 Comm | 0.013494 | 0.013494 | 0.013494 | 0.0 | 3.00 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00038028 | 0.00038028 | 0.00038028 | 0.0 | 0.08 Other | | 0.03407 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 83 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 : 1185510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185510 -524.39245 -524.39245 357.56225 121.59244 65.664686 885.42962 -524.39245 0 1185600 -524.39855 -524.39855 1.9279918 5.1061021 -4.0527125 4.7305858 -524.39855 0 1185700 -524.39859 -524.39859 2.6306045 5.5736557 5.788419 -3.4702612 -524.39859 0 1185800 -524.39859 -524.39859 0.00069595671 0.03963711 -0.04519152 0.0076422796 -524.39859 0 1185851 -524.39859 -524.39859 1.9512773e-05 -0.0091598011 -0.022590048 0.031808387 -524.39859 0 Loop time of 0.31862 on 1 procs for 341 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 = -524.392454631 -524.398592629 -524.398592629 Force two-norm initial, final = 0.802837 3.4693e-05 Force max component initial, final = 0.703572 2.52753e-05 Final line search alpha, max atom move = 1 2.52753e-05 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2529 | 0.2529 | 0.2529 | 0.0 | 79.38 Neigh | 0.031897 | 0.031897 | 0.031897 | 0.0 | 10.01 Comm | 0.009984 | 0.009984 | 0.009984 | 0.0 | 3.13 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.01 Modify | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.08 Other | | 0.02355 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1185851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185851 -524.26185 -524.26185 198.55686 -229.30938 -22.074204 847.05417 -524.26185 0 1185900 -524.2674 -524.2674 61.937523 73.910672 9.3051464 102.59675 -524.2674 0 1186000 -524.26778 -524.26778 69.591849 67.806999 45.583284 95.385265 -524.26778 0 1186100 -524.2678 -524.2678 0.065262601 -0.84956396 0.82248945 0.22286231 -524.2678 0 1186200 -524.2678 -524.2678 0.010785632 -1.5910729 0.96963388 0.65379596 -524.2678 0 1186300 -524.2678 -524.2678 0.00090572482 0.020795356 0.0030819947 -0.021160176 -524.2678 0 1186384 -524.2678 -524.2678 -4.1723379e-05 8.7691745e-05 0.00022829191 -0.00044115379 -524.2678 0 Loop time of 0.490607 on 1 procs for 533 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.26185252 -524.267801908 -524.267801908 Force two-norm initial, final = 0.783951 1.31735e-06 Force max component initial, final = 0.67337 3.5067e-07 Final line search alpha, max atom move = 1 3.5067e-07 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40082 | 0.40082 | 0.40082 | 0.0 | 81.70 Neigh | 0.037492 | 0.037492 | 0.037492 | 0.0 | 7.64 Comm | 0.014861 | 0.014861 | 0.014861 | 0.0 | 3.03 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.08 Other | | 0.03695 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 96 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1186384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186384 -524.13109 -524.13109 229.48428 -277.53524 63.724102 902.26398 -524.13109 0 1186400 -524.1361 -524.1361 23.664845 33.4874 -164.43354 201.94067 -524.1361 0 1186500 -524.13712 -524.13712 -20.008966 -13.542301 -16.38283 -30.101767 -524.13712 0 1186600 -524.13712 -524.13712 -0.18139468 -0.18299888 -0.1518161 -0.20936907 -524.13712 0 1186700 -524.13712 -524.13712 -0.053814735 -0.15941951 -0.094130608 0.092105918 -524.13712 0 1186777 -524.13712 -524.13712 0.11541365 0.15396035 0.063605123 0.12867547 -524.13712 0 Loop time of 0.357289 on 1 procs for 393 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 = -524.131085155 -524.137121501 -524.137121501 Force two-norm initial, final = 0.831346 0.000168417 Force max component initial, final = 0.717533 0.000122511 Final line search alpha, max atom move = 1 0.000122511 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29202 | 0.29202 | 0.29202 | 0.0 | 81.73 Neigh | 0.027448 | 0.027448 | 0.027448 | 0.0 | 7.68 Comm | 0.01073 | 0.01073 | 0.01073 | 0.0 | 3.00 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.08 Other | | 0.02676 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1186777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186777 -524.00701 -524.00701 270.44394 -241.6148 148.2228 904.72382 -524.00701 0 1186800 -524.01189 -524.01189 113.80135 176.13335 322.36156 -157.09088 -524.01189 0 1186900 -524.01293 -524.01293 15.427188 0.30973002 43.628566 2.3432665 -524.01293 0 1187000 -524.01295 -524.01295 4.6876605 9.1962152 2.2265234 2.6402429 -524.01295 0 1187100 -524.01295 -524.01295 -1.0237629 0.07631301 -4.3093387 1.161737 -524.01295 0 1187200 -524.01295 -524.01295 0.021660531 -0.16434465 0.099796834 0.12952941 -524.01295 0 1187300 -524.01295 -524.01295 0.0040479271 0.016014463 0.0017923634 -0.0056630451 -524.01295 0 1187400 -524.01295 -524.01295 0.0021241417 0.0032180061 -0.00055315857 0.0037075775 -524.01295 0 1187417 -524.01295 -524.01295 -3.7664547e-05 0.00011797718 -0.00035775603 0.00012678521 -524.01295 0 Loop time of 0.577654 on 1 procs for 640 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.007013748 -524.012948387 -524.012948387 Force two-norm initial, final = 0.827785 4.66596e-07 Force max component initial, final = 0.719785 2.84718e-07 Final line search alpha, max atom move = 1 2.84718e-07 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47737 | 0.47737 | 0.47737 | 0.0 | 82.64 Neigh | 0.038675 | 0.038675 | 0.038675 | 0.0 | 6.70 Comm | 0.017155 | 0.017155 | 0.017155 | 0.0 | 2.97 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.09 Other | | 0.04388 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 98 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1187417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187417 -523.89556 -523.89556 306.70891 -156.63939 210.86365 865.90248 -523.89556 0 1187500 -523.90095 -523.90095 -34.393698 -43.403817 -49.055959 -10.721318 -523.90095 0 1187600 -523.90099 -523.90099 0.66597572 0.75211198 0.66279818 0.583017 -523.90099 0 1187700 -523.90099 -523.90099 0.54607176 -0.33090695 1.4053052 0.56381702 -523.90099 0 1187800 -523.90099 -523.90099 0.00079073156 0.0001450859 0.00042134746 0.0018057613 -523.90099 0 1187900 -523.90099 -523.90099 -3.6990734e-06 -9.6452833e-05 -9.8995083e-05 0.0001843507 -523.90099 0 1187950 -523.90099 -523.90099 -8.0204735e-06 -9.0899773e-06 -1.0596403e-05 -4.3750406e-06 -523.90099 0 Loop time of 0.47658 on 1 procs for 533 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.895561427 -523.90099275 -523.90099275 Force two-norm initial, final = 0.786523 2.46194e-08 Force max component initial, final = 0.68922 8.43731e-09 Final line search alpha, max atom move = 1 8.43731e-09 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39597 | 0.39597 | 0.39597 | 0.0 | 83.09 Neigh | 0.029646 | 0.029646 | 0.029646 | 0.0 | 6.22 Comm | 0.014092 | 0.014092 | 0.014092 | 0.0 | 2.96 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00039649 | 0.00039649 | 0.00039649 | 0.0 | 0.08 Other | | 0.0364 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1187950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187950 -523.80113 -523.80113 329.3245 -23.535326 218.31573 793.19309 -523.80113 0 1188000 -523.80549 -523.80549 -5.9625799 -4.7300863 -10.599903 -2.5577507 -523.80549 0 1188100 -523.80576 -523.80576 -0.71472038 -5.4491714 0.52424149 2.7807687 -523.80576 0 1188200 -523.80576 -523.80576 1.2417809 -1.7226828 2.8644449 2.5835808 -523.80576 0 1188300 -523.80576 -523.80576 0.07890721 1.962245 -0.53330638 -1.192217 -523.80576 0 1188400 -523.80576 -523.80576 0.6371215 -0.071079926 0.62074049 1.3617039 -523.80576 0 1188500 -523.80576 -523.80576 0.097505606 0.15326738 0.2082472 -0.068997764 -523.80576 0 1188600 -523.80576 -523.80576 0.063864139 0.12103292 0.2229727 -0.15241321 -523.80576 0 1188700 -523.80576 -523.80576 0.0002100507 -0.0034070394 0.0051236868 -0.0010864954 -523.80576 0 1188800 -523.80576 -523.80576 2.0121906e-06 3.1938516e-05 -2.5850086e-05 -5.1858841e-08 -523.80576 0 1188816 -523.80576 -523.80576 2.1905539e-06 4.4279647e-06 2.3106155e-06 -1.6691857e-07 -523.80576 0 Loop time of 0.769351 on 1 procs for 866 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.801131447 -523.805758683 -523.805758683 Force two-norm initial, final = 0.713154 5.44953e-09 Force max component initial, final = 0.631666 3.5283e-09 Final line search alpha, max atom move = 1 3.5283e-09 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65832 | 0.65832 | 0.65832 | 0.0 | 85.57 Neigh | 0.028593 | 0.028593 | 0.028593 | 0.0 | 3.72 Comm | 0.021643 | 0.021643 | 0.021643 | 0.0 | 2.81 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.01 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.09 Other | | 0.06002 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 1188816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188816 -523.72695 -523.72695 336.69292 155.30144 155.34177 699.43554 -523.72695 0 1188900 -523.73059 -523.73059 20.754167 7.573912 -0.38613486 55.074725 -523.73059 0 1189000 -523.73063 -523.73063 0.86702061 2.1863142 -0.61740358 1.0321512 -523.73063 0 1189100 -523.73064 -523.73064 -0.38310078 -0.74042049 0.59096074 -0.99984259 -523.73064 0 1189200 -523.73064 -523.73064 -0.036584261 -0.039630219 -0.038239482 -0.031883081 -523.73064 0 1189270 -523.73064 -523.73064 0.00058706797 -0.0036292601 0.0027531883 0.0026372757 -523.73064 0 Loop time of 0.407762 on 1 procs for 454 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.726950744 -523.730636101 -523.730636101 Force two-norm initial, final = 0.631187 4.41459e-06 Force max component initial, final = 0.557294 2.89313e-06 Final line search alpha, max atom move = 1 2.89313e-06 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33744 | 0.33744 | 0.33744 | 0.0 | 82.75 Neigh | 0.026168 | 0.026168 | 0.026168 | 0.0 | 6.42 Comm | 0.012195 | 0.012195 | 0.012195 | 0.0 | 2.99 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.00034952 | 0.00034952 | 0.00034952 | 0.0 | 0.09 Other | | 0.03156 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1189270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189270 -523.67529 -523.67529 332.51455 329.31038 71.752162 596.48112 -523.67529 0 1189300 -523.67762 -523.67762 -40.188977 -51.900308 -33.60363 -35.062992 -523.67762 0 1189400 -523.67803 -523.67803 2.2418223 8.3225787 -2.6900792 1.0929674 -523.67803 0 1189500 -523.67804 -523.67804 0.61373053 1.4648333 0.33994322 0.036415063 -523.67804 0 1189600 -523.67804 -523.67804 0.77097712 0.32329204 1.1130655 0.87657378 -523.67804 0 1189700 -523.67804 -523.67804 0.035907849 0.017122618 0.048043723 0.042557207 -523.67804 0 1189705 -523.67804 -523.67804 -0.0053923782 -0.0066107983 -0.0042160706 -0.0053502656 -523.67804 0 Loop time of 0.399251 on 1 procs for 435 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.675293619 -523.678038677 -523.678038677 Force two-norm initial, final = 0.579302 9.8428e-06 Force max component initial, final = 0.475512 5.27218e-06 Final line search alpha, max atom move = 1 5.27218e-06 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32363 | 0.32363 | 0.32363 | 0.0 | 81.06 Neigh | 0.033023 | 0.033023 | 0.033023 | 0.0 | 8.27 Comm | 0.012197 | 0.012197 | 0.012197 | 0.0 | 3.05 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.02 Modify | 0.00035572 | 0.00035572 | 0.00035572 | 0.0 | 0.09 Other | | 0.02998 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1189705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189705 -523.64541 -523.64541 221.14389 245.45623 -0.68393627 418.65939 -523.64541 0 1189800 -523.64677 -523.64677 -0.86562108 -22.528496 5.0817506 14.849882 -523.64677 0 1189900 -523.64678 -523.64678 -2.0253081 -0.1419346 -4.6585209 -1.275469 -523.64678 0 1190000 -523.64678 -523.64678 -0.051960414 0.0085700435 -0.066050627 -0.098400659 -523.64678 0 1190055 -523.64678 -523.64678 0.0097242566 0.020246087 -0.030689188 0.039615871 -523.64678 0 Loop time of 0.31579 on 1 procs for 350 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.645405306 -523.646775479 -523.646775479 Force two-norm initial, final = 0.40788 5.30167e-05 Force max component initial, final = 0.333923 3.15986e-05 Final line search alpha, max atom move = 1 3.15986e-05 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26014 | 0.26014 | 0.26014 | 0.0 | 82.38 Neigh | 0.021948 | 0.021948 | 0.021948 | 0.0 | 6.95 Comm | 0.0094018 | 0.0094018 | 0.0094018 | 0.0 | 2.98 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.01 Modify | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.09 Other | | 0.02399 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1190055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190055 -523.62996 -523.62996 61.320865 1.4927433 -24.130231 206.60008 -523.62996 0 1190100 -523.63024 -523.63024 -4.3035261 19.142093 -28.193813 -3.858858 -523.63024 0 1190200 -523.6303 -523.6303 4.0933178 21.752002 -7.7588621 -1.7131864 -523.6303 0 1190300 -523.6303 -523.6303 -2.4837991 -0.6482954 -2.1305232 -4.6725787 -523.6303 0 1190400 -523.6303 -523.6303 -0.10575735 0.034515786 -1.7451273 1.3933394 -523.6303 0 1190500 -523.6303 -523.6303 -0.042588875 -0.025733882 -0.025992483 -0.076040259 -523.6303 0 1190574 -523.6303 -523.6303 0.011744079 0.013016629 0.011142213 0.011073397 -523.6303 0 Loop time of 0.471745 on 1 procs for 519 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 = -523.629963306 -523.630303037 -523.630303037 Force two-norm initial, final = 0.176627 1.77382e-05 Force max component initial, final = 0.164844 1.03876e-05 Final line search alpha, max atom move = 1 1.03876e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38809 | 0.38809 | 0.38809 | 0.0 | 82.27 Neigh | 0.033194 | 0.033194 | 0.033194 | 0.0 | 7.04 Comm | 0.014123 | 0.014123 | 0.014123 | 0.0 | 2.99 Output | 6.0558e-05 | 6.0558e-05 | 6.0558e-05 | 0.0 | 0.01 Modify | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.08 Other | | 0.03588 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 84 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1190574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190574 -523.62583 -523.62583 18.032585 18.232513 -27.958119 63.823361 -523.62583 0 1190600 -523.62585 -523.62585 1.3103659 -6.3682208 9.855828 0.4434904 -523.62585 0 1190700 -523.62586 -523.62586 -0.28453304 1.3078477 -2.1443288 -0.017117994 -523.62586 0 1190800 -523.62586 -523.62586 1.1973709 2.4830882 -0.13738478 1.2464094 -523.62586 0 1190900 -523.62586 -523.62586 -0.081445939 0.57511028 -0.2102888 -0.6091593 -523.62586 0 1191000 -523.62586 -523.62586 -0.0031594703 -0.0035151223 -0.020957557 0.014994269 -523.62586 0 1191100 -523.62586 -523.62586 -0.0010372525 0.0050306047 -0.0035344142 -0.0046079479 -523.62586 0 1191200 -523.62586 -523.62586 -9.7831288e-06 -4.1589785e-06 2.5746721e-05 -5.0937129e-05 -523.62586 0 1191216 -523.62586 -523.62586 -0.00022480715 -0.00042999655 -0.00055349806 0.00030907316 -523.62586 0 Loop time of 0.537302 on 1 procs for 642 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.625830309 -523.625859769 -523.625859769 Force two-norm initial, final = 0.0597777 6.1716e-07 Force max component initial, final = 0.0509324 4.41732e-07 Final line search alpha, max atom move = 1 4.41732e-07 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47095 | 0.47095 | 0.47095 | 0.0 | 87.65 Neigh | 0.007221 | 0.007221 | 0.007221 | 0.0 | 1.34 Comm | 0.014845 | 0.014845 | 0.014845 | 0.0 | 2.76 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 0.09 Other | | 0.04369 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1191216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191216 -523.63316 -523.63316 -31.248787 47.232234 -32.021263 -108.95733 -523.63316 0 1191300 -523.63323 -523.63323 -18.485391 -29.650714 -24.292022 -1.5134358 -523.63323 0 1191400 -523.63324 -523.63324 0.76078505 0.14211685 0.69185214 1.4483862 -523.63324 0 1191500 -523.63324 -523.63324 0.049160879 -0.37734334 0.18892603 0.33589995 -523.63324 0 1191600 -523.63324 -523.63324 -0.0083473019 0.042227045 0.040333046 -0.107602 -523.63324 0 1191700 -523.63324 -523.63324 -2.0616745e-05 0.00050030091 -0.00063943094 7.7279796e-05 -523.63324 0 1191727 -523.63324 -523.63324 0.00011204572 0.00019791687 0.00017865648 -4.0436194e-05 -523.63324 0 Loop time of 0.452138 on 1 procs for 511 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.633160808 -523.633242636 -523.633242636 Force two-norm initial, final = 0.101856 2.81231e-07 Force max component initial, final = 0.0869546 1.57932e-07 Final line search alpha, max atom move = 1 1.57932e-07 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37432 | 0.37432 | 0.37432 | 0.0 | 82.79 Neigh | 0.028919 | 0.028919 | 0.028919 | 0.0 | 6.40 Comm | 0.013489 | 0.013489 | 0.013489 | 0.0 | 2.98 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.08 Other | | 0.03497 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1191727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191727 -523.65212 -523.65212 -110.85777 26.572485 -36.0784 -323.06738 -523.65212 0 1191800 -523.6527 -523.6527 -29.15191 17.987264 -37.441921 -68.001072 -523.6527 0 1191900 -523.65275 -523.65275 -5.2524015 -5.4782811 -3.1221306 -7.1567929 -523.65275 0 1192000 -523.65275 -523.65275 1.106332 1.3196596 2.574351 -0.57501471 -523.65275 0 1192100 -523.65275 -523.65275 -0.13752824 0.15438039 -0.25948129 -0.30748383 -523.65275 0 1192200 -523.65275 -523.65275 0.00082221599 -0.016110071 0.011527556 0.0070491632 -523.65275 0 1192275 -523.65275 -523.65275 -8.4278361e-05 -7.9269858e-05 -9.8777948e-05 -7.4787276e-05 -523.65275 0 Loop time of 0.489248 on 1 procs for 548 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 = -523.652118898 -523.652748662 -523.652748662 Force two-norm initial, final = 0.271057 1.55851e-07 Force max component initial, final = 0.257806 7.88064e-08 Final line search alpha, max atom move = 1 7.88064e-08 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40215 | 0.40215 | 0.40215 | 0.0 | 82.20 Neigh | 0.034171 | 0.034171 | 0.034171 | 0.0 | 6.98 Comm | 0.014782 | 0.014782 | 0.014782 | 0.0 | 3.02 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.08 Other | | 0.03769 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 86 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1192275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192275 -523.68662 -523.68662 -317.4186 -253.19761 -61.825683 -637.23252 -523.68662 0 1192300 -523.68833 -523.68833 106.94373 95.105717 128.93362 96.791839 -523.68833 0 1192400 -523.68884 -523.68884 -17.619523 -7.4748615 -6.9516882 -38.432019 -523.68884 0 1192500 -523.68887 -523.68887 -1.1731875 4.1910523 -23.946842 16.236227 -523.68887 0 1192600 -523.68887 -523.68887 -0.74850562 -1.6518781 0.62755178 -1.2211905 -523.68887 0 1192681 -523.68887 -523.68887 -0.091761394 -0.10718067 -0.13612048 -0.031983034 -523.68887 0 Loop time of 0.40709 on 1 procs for 406 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.686618795 -523.688869592 -523.688869592 Force two-norm initial, final = 0.569012 0.000141853 Force max component initial, final = 0.508392 0.000108545 Final line search alpha, max atom move = 1 0.000108545 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29945 | 0.29945 | 0.29945 | 0.0 | 73.56 Neigh | 0.064667 | 0.064667 | 0.064667 | 0.0 | 15.89 Comm | 0.014066 | 0.014066 | 0.014066 | 0.0 | 3.46 Output | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.01 Modify | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.08 Other | | 0.02855 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 Neighbor list builds = 164 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 : 1192681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192681 -523.74413 -523.74413 -435.5086 -301.48095 -132.05797 -872.98688 -523.74413 0 1192700 -523.747 -523.747 -93.899152 -123.33678 176.9807 -335.34137 -523.747 0 1192800 -523.74798 -523.74798 -4.8136303 0.13035623 -11.664129 -2.9071179 -523.74798 0 1192900 -523.74799 -523.74799 3.2289355 4.5551406 0.73641981 4.3952462 -523.74799 0 1193000 -523.74799 -523.74799 -1.1455211 0.54554111 1.0565919 -5.0386963 -523.74799 0 1193100 -523.74799 -523.74799 0.42981902 0.76661305 -0.043215388 0.56605938 -523.74799 0 1193200 -523.74799 -523.74799 0.20380686 0.9329686 0.14249961 -0.46404762 -523.74799 0 1193300 -523.74799 -523.74799 -0.15657611 -0.12714097 -0.1471691 -0.19541827 -523.74799 0 1193400 -523.74799 -523.74799 0.00045287827 -0.030354129 0.020261039 0.011451725 -523.74799 0 1193451 -523.74799 -523.74799 0.00015322057 0.00063738334 -0.00059956712 0.00042184549 -523.74799 0 Loop time of 0.677083 on 1 procs for 770 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.744125903 -523.747993127 -523.747993127 Force two-norm initial, final = 0.773083 1.69163e-06 Force max component initial, final = 0.696154 5.08022e-07 Final line search alpha, max atom move = 1 5.08022e-07 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56561 | 0.56561 | 0.56561 | 0.0 | 83.54 Neigh | 0.037077 | 0.037077 | 0.037077 | 0.0 | 5.48 Comm | 0.020157 | 0.020157 | 0.020157 | 0.0 | 2.98 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.08 Other | | 0.05357 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1193451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193451 -523.82524 -523.82524 -460.54632 -136.67995 -213.49657 -1031.4625 -523.82524 0 1193500 -523.82986 -523.82986 -1.6610187 34.507919 6.0418906 -45.532866 -523.82986 0 1193600 -523.83022 -523.83022 -6.7651625 -16.421 2.3492953 -6.2237832 -523.83022 0 1193700 -523.83023 -523.83023 1.1100629 2.8386469 0.7540437 -0.26250191 -523.83023 0 1193800 -523.83023 -523.83023 0.39478942 0.77503674 -0.33240287 0.7417344 -523.83023 0 1193900 -523.83023 -523.83023 0.016852794 0.125264 -0.019294713 -0.0554109 -523.83023 0 1193952 -523.83023 -523.83023 0.00018820854 0.0012995965 -0.00028825061 -0.00044672029 -523.83023 0 Loop time of 0.461193 on 1 procs for 501 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 = -523.825241427 -523.830226474 -523.830226474 Force two-norm initial, final = 0.884333 1.39541e-06 Force max component initial, final = 0.822063 1.03515e-06 Final line search alpha, max atom move = 1 1.03515e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36879 | 0.36879 | 0.36879 | 0.0 | 79.96 Neigh | 0.043228 | 0.043228 | 0.043228 | 0.0 | 9.37 Comm | 0.014338 | 0.014338 | 0.014338 | 0.0 | 3.11 Output | 6.4373e-05 | 6.4373e-05 | 6.4373e-05 | 0.0 | 0.01 Modify | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.08 Other | | 0.03441 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 110 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1193952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193952 -523.92685 -523.92685 -480.47033 15.763079 -273.88148 -1183.2926 -523.92685 0 1194000 -523.9326 -523.9326 30.731848 0.67225863 17.839961 73.683325 -523.9326 0 1194100 -523.93294 -523.93294 0.71838456 0.73025632 -12.580329 14.005226 -523.93294 0 1194200 -523.93295 -523.93295 2.5599481 0.76053996 3.8288671 3.0904373 -523.93295 0 1194300 -523.93295 -523.93295 -0.48795066 -0.45802307 1.1087252 -2.1145541 -523.93295 0 1194400 -523.93295 -523.93295 -2.385794 -2.7715498 -3.1342634 -1.2515689 -523.93295 0 1194500 -523.93295 -523.93295 -0.077034394 -0.10649226 -0.047789794 -0.076821129 -523.93295 0 1194600 -523.93295 -523.93295 0.0033817156 -0.0068256065 0.0071350861 0.0098356673 -523.93295 0 1194681 -523.93295 -523.93295 6.5846785e-05 -0.0008676391 0.00077701786 0.00028816159 -523.93295 0 Loop time of 0.634471 on 1 procs for 729 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 = -523.926850672 -523.932952279 -523.932952279 Force two-norm initial, final = 1.01245 9.58806e-07 Force max component initial, final = 0.942534 6.90649e-07 Final line search alpha, max atom move = 1 6.90649e-07 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53519 | 0.53519 | 0.53519 | 0.0 | 84.35 Neigh | 0.030625 | 0.030625 | 0.030625 | 0.0 | 4.83 Comm | 0.018364 | 0.018364 | 0.018364 | 0.0 | 2.89 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.08 Other | | 0.0497 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1194681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194681 -524.04537 -524.04537 -487.25353 119.32989 -265.58082 -1315.5096 -524.04537 0 1194700 -524.05122 -524.05122 87.223303 62.957765 188.97072 9.7414207 -524.05122 0 1194800 -524.05236 -524.05236 10.564717 10.793495 -15.275936 36.176593 -524.05236 0 1194900 -524.05242 -524.05242 -1.3743817 0.2584087 -1.5620314 -2.8195222 -524.05242 0 1195000 -524.05242 -524.05242 1.800098 1.0123412 1.5620095 2.8259433 -524.05242 0 1195100 -524.05242 -524.05242 0.064403468 -0.39556994 0.040931198 0.54784915 -524.05242 0 1195200 -524.05242 -524.05242 -0.028073056 -0.02219215 -0.017152631 -0.044874388 -524.05242 0 1195223 -524.05242 -524.05242 0.0012407803 -0.0077390745 0.014165612 -0.002704197 -524.05242 0 Loop time of 0.500157 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 = -524.045372843 -524.052422092 -524.052422092 Force two-norm initial, final = 1.12337 1.6834e-05 Force max component initial, final = 1.04727 1.1273e-05 Final line search alpha, max atom move = 1 1.1273e-05 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39901 | 0.39901 | 0.39901 | 0.0 | 79.78 Neigh | 0.047727 | 0.047727 | 0.047727 | 0.0 | 9.54 Comm | 0.015616 | 0.015616 | 0.015616 | 0.0 | 3.12 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.08 Other | | 0.03732 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 122 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 : 1195223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195223 -524.17587 -524.17587 -482.73839 173.46119 -203.74065 -1417.9357 -524.17587 0 1195300 -524.18355 -524.18355 -35.767455 -76.866181 4.6519752 -35.088159 -524.18355 0 1195400 -524.18366 -524.18366 -4.2709659 -11.658561 5.6277944 -6.7821317 -524.18366 0 1195500 -524.18366 -524.18366 -1.5687001 -3.4275662 -1.7804372 0.50190311 -524.18366 0 1195600 -524.18366 -524.18366 0.093071051 0.30381702 -0.21177407 0.18717021 -524.18366 0 1195700 -524.18366 -524.18366 0.00038904557 0.0010070062 0.00092388094 -0.00076375039 -524.18366 0 1195706 -524.18366 -524.18366 -7.3096621e-05 -0.00055028395 -0.00098016198 0.0013111561 -524.18366 0 Loop time of 0.436406 on 1 procs for 483 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.17586913 -524.183658584 -524.183658584 Force two-norm initial, final = 1.20332 1.73525e-06 Force max component initial, final = 1.12821 1.0433e-06 Final line search alpha, max atom move = 1 1.0433e-06 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35186 | 0.35186 | 0.35186 | 0.0 | 80.63 Neigh | 0.037531 | 0.037531 | 0.037531 | 0.0 | 8.60 Comm | 0.013545 | 0.013545 | 0.013545 | 0.0 | 3.10 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01 Modify | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.07 Other | | 0.03309 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 98 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1195706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195706 -524.31329 -524.31329 -549.59465 137.04083 -117.7401 -1668.0847 -524.31329 0 1195800 -524.32321 -524.32321 -70.937556 -71.3033 -164.07515 22.56578 -524.32321 0 1195900 -524.32336 -524.32336 4.1540124 6.2918266 2.7913139 3.3788966 -524.32336 0 1196000 -524.32337 -524.32337 -3.3117289 -6.4100623 0.11134477 -3.6364691 -524.32337 0 1196018 -524.32337 -524.32337 0.038935268 0.031015991 0.057157979 0.028631833 -524.32337 0 Loop time of 0.29886 on 1 procs for 312 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 = -524.313294736 -524.323365203 -524.323365203 Force two-norm initial, final = 1.38964 9.77593e-05 Force max component initial, final = 1.32659 4.54331e-05 Final line search alpha, max atom move = 1 4.54331e-05 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22678 | 0.22678 | 0.22678 | 0.0 | 75.88 Neigh | 0.040246 | 0.040246 | 0.040246 | 0.0 | 13.47 Comm | 0.01008 | 0.01008 | 0.01008 | 0.0 | 3.37 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.01 Modify | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.08 Other | | 0.02147 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 106 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1196018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196018 -524.45996 -524.45996 -691.48625 -33.544283 -64.152778 -1976.7617 -524.45996 0 1196100 -524.47243 -524.47243 67.75855 29.286625 -59.199181 233.1882 -524.47243 0 1196200 -524.47251 -524.47251 -0.62073528 -9.2536195 3.773086 3.6183276 -524.47251 0 1196300 -524.47251 -524.47251 -0.096951463 0.6082083 -0.63811134 -0.26095135 -524.47251 0 1196400 -524.47251 -524.47251 -0.18121018 -0.15282749 -0.2070289 -0.18377415 -524.47251 0 1196409 -524.47251 -524.47251 0.014977801 -0.015393975 -0.0017884894 0.062115867 -524.47251 0 Loop time of 0.356919 on 1 procs for 391 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.459955599 -524.472514864 -524.472514864 Force two-norm initial, final = 1.62808 5.22757e-05 Force max component initial, final = 1.57112 4.93764e-05 Final line search alpha, max atom move = 1 4.93764e-05 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.285 | 0.285 | 0.285 | 0.0 | 79.85 Neigh | 0.033166 | 0.033166 | 0.033166 | 0.0 | 9.29 Comm | 0.011292 | 0.011292 | 0.011292 | 0.0 | 3.16 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.00030351 | 0.00030351 | 0.00030351 | 0.0 | 0.09 Other | | 0.02711 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 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 : 1196409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196409 -524.6176 -524.6176 -831.6702 -356.28115 -126.06862 -2012.6608 -524.6176 0 1196500 -524.63001 -524.63001 9.3325798 -3.8239911 17.724429 14.097302 -524.63001 0 1196600 -524.63016 -524.63016 -7.1347712 -0.36662166 -12.019898 -9.0177939 -524.63016 0 1196700 -524.63017 -524.63017 0.054762474 0.13295667 0.094596867 -0.063266113 -524.63017 0 1196782 -524.63017 -524.63017 0.00017444344 0.0032542543 -0.0033026454 0.00057172144 -524.63017 0 Loop time of 0.345205 on 1 procs for 373 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.617603107 -524.630167345 -524.630167345 Force two-norm initial, final = 1.68624 1.97847e-05 Force max component initial, final = 1.59859 3.97471e-06 Final line search alpha, max atom move = 1 3.97471e-06 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27042 | 0.27042 | 0.27042 | 0.0 | 78.34 Neigh | 0.037027 | 0.037027 | 0.037027 | 0.0 | 10.73 Comm | 0.011273 | 0.011273 | 0.011273 | 0.0 | 3.27 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.01 Modify | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.08 Other | | 0.02618 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 96 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1196782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196782 -524.77731 -524.77731 -747.88801 -429.28922 -46.070157 -1768.3047 -524.77731 0 1196800 -524.78531 -524.78531 63.993258 173.4858 101.77381 -83.279835 -524.78531 0 1196900 -524.78674 -524.78674 -6.397897 -33.068211 -38.588242 52.462762 -524.78674 0 1197000 -524.78676 -524.78676 -0.54132011 -0.58516668 -2.0151388 0.97634514 -524.78676 0 1197100 -524.78677 -524.78677 -0.18829636 -0.1194211 -0.39767855 -0.047789431 -524.78677 0 1197176 -524.78677 -524.78677 -0.033471031 -0.01941812 -0.043545706 -0.037449266 -524.78677 0 Loop time of 0.365303 on 1 procs for 394 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 = -524.777307261 -524.786766009 -524.786766009 Force two-norm initial, final = 1.50253 7.68328e-05 Force max component initial, final = 1.40354 3.45432e-05 Final line search alpha, max atom move = 1 3.45432e-05 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28608 | 0.28608 | 0.28608 | 0.0 | 78.31 Neigh | 0.039409 | 0.039409 | 0.039409 | 0.0 | 10.79 Comm | 0.01196 | 0.01196 | 0.01196 | 0.0 | 3.27 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.08 Other | | 0.02751 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 102 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 : 1197176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197176 -524.92003 -524.92003 -553.13131 -391.01927 128.73554 -1397.1102 -524.92003 0 1197200 -524.92539 -524.92539 -59.916362 -140.62141 222.85618 -261.98386 -524.92539 0 1197300 -524.92585 -524.92585 0.46844063 3.1713886 7.6577388 -9.4238055 -524.92585 0 1197400 -524.92586 -524.92586 -0.52784763 -0.55133752 -0.49942386 -0.53278151 -524.92586 0 1197500 -524.92586 -524.92586 0.0043758034 0.00065526102 0.038698942 -0.026226793 -524.92586 0 1197600 -524.92586 -524.92586 -0.0018233879 -0.0021604112 -0.0026116294 -0.0006981231 -524.92586 0 1197700 -524.92586 -524.92586 -4.8650266e-09 -8.1655502e-08 5.0637383e-08 1.6423039e-08 -524.92586 0 1197736 -524.92586 -524.92586 -1.3291535e-08 -2.2491177e-09 -2.4275631e-08 -1.3349857e-08 -524.92586 0 Loop time of 0.485996 on 1 procs for 560 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.920031655 -524.925864749 -524.925864749 Force two-norm initial, final = 1.20419 2.43452e-11 Force max component initial, final = 1.10832 1.92487e-11 Final line search alpha, max atom move = 1 1.92487e-11 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40838 | 0.40838 | 0.40838 | 0.0 | 84.03 Neigh | 0.02414 | 0.02414 | 0.02414 | 0.0 | 4.97 Comm | 0.014458 | 0.014458 | 0.014458 | 0.0 | 2.98 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.09 Other | | 0.03853 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1197736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197736 -525.03041 -525.03041 -366.88339 -401.13499 294.31821 -993.83338 -525.03041 0 1197800 -525.03327 -525.03327 18.599981 88.269572 12.585438 -45.055068 -525.03327 0 1197900 -525.03338 -525.03338 0.23192342 -0.18479567 0.73430065 0.14626527 -525.03338 0 1198000 -525.03338 -525.03338 -0.089430063 -0.2454389 -0.10617749 0.083326204 -525.03338 0 1198100 -525.03338 -525.03338 0.021252437 0.028494825 0.024341894 0.010920591 -525.03338 0 1198109 -525.03338 -525.03338 -0.026899431 -0.0525314 -0.011991254 -0.016175639 -525.03338 0 Loop time of 0.342346 on 1 procs for 373 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 = -525.030409066 -525.033378411 -525.033378411 Force two-norm initial, final = 0.915633 5.68655e-05 Force max component initial, final = 0.78812 4.16524e-05 Final line search alpha, max atom move = 1 4.16524e-05 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27025 | 0.27025 | 0.27025 | 0.0 | 78.94 Neigh | 0.035146 | 0.035146 | 0.035146 | 0.0 | 10.27 Comm | 0.011019 | 0.011019 | 0.011019 | 0.0 | 3.22 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.01 Modify | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.08 Other | | 0.02559 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19583 ave 19583 max 19583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19583 Ave neighs/atom = 168.819 Neighbor list builds = 92 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1198109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198109 -525.10009 -525.10009 -211.78209 -459.68545 421.1159 -596.77672 -525.10009 0 1198200 -525.10121 -525.10121 -3.0152502 11.836485 -16.771889 -4.1103465 -525.10121 0 1198300 -525.10122 -525.10122 1.9495698 3.3511408 0.6269337 1.8706348 -525.10122 0 1198400 -525.10122 -525.10122 -0.0012925673 0.061264487 -0.05852405 -0.0066181384 -525.10122 0 1198500 -525.10122 -525.10122 -0.07966075 -0.095475978 -0.11473156 -0.028774709 -525.10122 0 1198502 -525.10122 -525.10122 -0.00153281 0.0024079803 0.0047395136 -0.011745924 -525.10122 0 Loop time of 0.346667 on 1 procs for 393 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 = -525.1000929 -525.101215586 -525.101215586 Force two-norm initial, final = 0.700822 2.00076e-05 Force max component initial, final = 0.473146 9.31322e-06 Final line search alpha, max atom move = 1 9.31322e-06 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28588 | 0.28588 | 0.28588 | 0.0 | 82.46 Neigh | 0.023017 | 0.023017 | 0.023017 | 0.0 | 6.64 Comm | 0.010549 | 0.010549 | 0.010549 | 0.0 | 3.04 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.02 Modify | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.08 Other | | 0.02688 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 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 : 1198502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198502 -525.1274 -525.1274 -81.333777 -522.49704 505.66693 -227.17123 -525.1274 0 1198600 -525.12765 -525.12765 -0.23004822 0.11611815 0.71982256 -1.5260854 -525.12765 0 1198700 -525.12765 -525.12765 0.0024699994 -0.014182489 0.066513217 -0.04492073 -525.12765 0 1198766 -525.12765 -525.12765 0.0028589554 -0.00026511094 0.0044847453 0.0043572319 -525.12765 0 Loop time of 0.231007 on 1 procs for 264 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 = -525.127396941 -525.127648598 -525.127648598 Force two-norm initial, final = 0.606686 5.56252e-06 Force max component initial, final = 0.414205 3.55417e-06 Final line search alpha, max atom move = 1 3.55417e-06 Iterations, force evaluations = 264 528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19254 | 0.19254 | 0.19254 | 0.0 | 83.35 Neigh | 0.013316 | 0.013316 | 0.013316 | 0.0 | 5.76 Comm | 0.0069489 | 0.0069489 | 0.0069489 | 0.0 | 3.01 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.01 Modify | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.08 Other | | 0.018 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1198766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198766 -525.11639 -525.11639 33.978218 -545.20076 550.32259 96.812826 -525.11639 0 1198800 -525.11653 -525.11653 0.68949393 -2.5666468 9.769547 -5.1344184 -525.11653 0 1198900 -525.11653 -525.11653 0.0076480344 -0.44875991 0.14820038 0.32350364 -525.11653 0 1199000 -525.11653 -525.11653 0.00088141133 0.004475765 -0.0047861642 0.0029546332 -525.11653 0 1199018 -525.11653 -525.11653 -0.0071946606 0.013796129 -0.024701717 -0.010678394 -525.11653 0 Loop time of 0.213493 on 1 procs for 252 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.116386913 -525.116527213 -525.116527213 Force two-norm initial, final = 0.619357 2.8313e-05 Force max component initial, final = 0.436244 1.95766e-05 Final line search alpha, max atom move = 1 1.95766e-05 Iterations, force evaluations = 252 504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18379 | 0.18379 | 0.18379 | 0.0 | 86.09 Neigh | 0.0062363 | 0.0062363 | 0.0062363 | 0.0 | 2.92 Comm | 0.0060313 | 0.0060313 | 0.0060313 | 0.0 | 2.83 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.02 Modify | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.09 Other | | 0.0172 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1199018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199018 -525.12332 -525.12332 -19.406889 -4.5979988 4.5872661 -58.209935 -525.12332 0 1199100 -525.12333 -525.12333 0.33133947 -0.21421334 0.85283357 0.35539818 -525.12333 0 1199200 -525.12333 -525.12333 0.0011459383 0.014700296 -0.0095196701 -0.0017428109 -525.12333 0 1199300 -525.12333 -525.12333 0.001134262 0.010380512 -0.012703477 0.0057257506 -525.12333 0 1199400 -525.12333 -525.12333 -1.251192e-07 3.9247704e-06 -3.9156279e-06 -3.8450011e-07 -525.12333 0 1199438 -525.12333 -525.12333 -1.7458575e-07 -6.9853937e-06 -8.0296609e-06 1.4491297e-05 -525.12333 0 Loop time of 0.347423 on 1 procs for 420 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 = -525.123324053 -525.123334131 -525.123334131 Force two-norm initial, final = 0.0487939 1.44662e-08 Force max component initial, final = 0.0461442 1.14876e-08 Final line search alpha, max atom move = 1 1.14876e-08 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30668 | 0.30668 | 0.30668 | 0.0 | 88.27 Neigh | 0.002337 | 0.002337 | 0.002337 | 0.0 | 0.67 Comm | 0.0095127 | 0.0095127 | 0.0095127 | 0.0 | 2.74 Output | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.01 Modify | 0.00032663 | 0.00032663 | 0.00032663 | 0.0 | 0.09 Other | | 0.02852 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1199438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199438 -525.08314 -525.08314 142.89984 -492.65624 566.40546 354.95031 -525.08314 0 1199500 -525.08359 -525.08359 -1.468838 -5.5603899 -5.8580051 7.0118811 -525.08359 0 1199600 -525.0836 -525.0836 -0.24075941 -0.31830755 -0.56365483 0.15968414 -525.0836 0 1199700 -525.0836 -525.0836 0.079445713 0.25566142 0.047075844 -0.06440012 -525.0836 0 1199800 -525.0836 -525.0836 -0.041849341 -0.075798341 -0.012946396 -0.036803285 -525.0836 0 1199900 -525.0836 -525.0836 -0.0010208955 -0.011853933 0.0065713052 0.002219941 -525.0836 0 1200000 -525.0836 -525.0836 -2.4351386e-05 -3.0902842e-05 -2.5268277e-05 -1.6883039e-05 -525.0836 0 1200094 -525.0836 -525.0836 -2.0388752e-07 -2.4472997e-07 1.1090375e-06 -1.4759701e-06 -525.0836 0 Loop time of 0.551183 on 1 procs for 656 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 = -525.083140267 -525.083603313 -525.083603313 Force two-norm initial, final = 0.66443 1.48207e-09 Force max component initial, final = 0.448996 1.16999e-09 Final line search alpha, max atom move = 1 1.16999e-09 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47946 | 0.47946 | 0.47946 | 0.0 | 86.99 Neigh | 0.010897 | 0.010897 | 0.010897 | 0.0 | 1.98 Comm | 0.015403 | 0.015403 | 0.015403 | 0.0 | 2.79 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.09 Other | | 0.04487 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 1200094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200094 -525.02415 -525.02415 261.31586 -327.58782 548.6898 562.8456 -525.02415 0 1200100 -525.0248 -525.0248 141.86569 3.970628 379.60522 42.021218 -525.0248 0 1200200 -525.02511 -525.02511 -5.5053239 -2.8856126 -10.231104 -3.3992553 -525.02511 0 1200300 -525.02511 -525.02511 -3.076397 -3.1640852 -7.1790827 1.1139769 -525.02511 0 1200400 -525.02512 -525.02512 -1.6167978 -2.1388803 0.64557042 -3.3570836 -525.02512 0 1200500 -525.02512 -525.02512 -0.049093249 0.0063076336 -0.031992251 -0.12159513 -525.02512 0 1200574 -525.02512 -525.02512 0.0005455692 -0.008000042 0.0022608875 0.0073758621 -525.02512 0 Loop time of 0.418882 on 1 procs for 480 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 = -525.024152565 -525.025117078 -525.025117078 Force two-norm initial, final = 0.68972 2.11988e-05 Force max component initial, final = 0.44621 6.34436e-06 Final line search alpha, max atom move = 1 6.34436e-06 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3505 | 0.3505 | 0.3505 | 0.0 | 83.68 Neigh | 0.02211 | 0.02211 | 0.02211 | 0.0 | 5.28 Comm | 0.012516 | 0.012516 | 0.012516 | 0.0 | 2.99 Output | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.01 Modify | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.08 Other | | 0.03336 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 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 : 1200574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200574 -524.95908 -524.95908 398.23077 -34.035821 511.93447 716.79367 -524.95908 0 1200600 -524.96044 -524.96044 -13.543649 -10.280918 -14.506392 -15.843637 -524.96044 0 1200700 -524.96055 -524.96055 -1.2258672 -3.4119903 -0.21405743 -0.051553749 -524.96055 0 1200800 -524.96055 -524.96055 -0.97703227 -2.3096239 -1.0011814 0.37970853 -524.96055 0 1200900 -524.96055 -524.96055 -0.86948373 -0.29102449 -2.3875322 0.070105512 -524.96055 0 1201000 -524.96055 -524.96055 1.0926356 0.90219181 1.6408053 0.73490961 -524.96055 0 1201100 -524.96055 -524.96055 0.016972302 0.017855024 0.0069708595 0.026091023 -524.96055 0 1201101 -524.96055 -524.96055 -0.12211655 -0.097147709 -0.16380377 -0.10539819 -524.96055 0 Loop time of 0.458741 on 1 procs for 527 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.959079138 -524.960552693 -524.960552693 Force two-norm initial, final = 0.720629 0.000182426 Force max component initial, final = 0.56834 0.000129897 Final line search alpha, max atom move = 1 0.000129897 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38515 | 0.38515 | 0.38515 | 0.0 | 83.96 Neigh | 0.022927 | 0.022927 | 0.022927 | 0.0 | 5.00 Comm | 0.013618 | 0.013618 | 0.013618 | 0.0 | 2.97 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.09 Other | | 0.03654 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 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 : 1201101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201101 -524.90097 -524.90097 526.90691 316.06302 456.34014 808.31756 -524.90097 0 1201200 -524.90281 -524.90281 -1.5377424 1.320593 -4.2585197 -1.6753006 -524.90281 0 1201300 -524.90281 -524.90281 2.4709925 2.4475004 2.1104864 2.8549908 -524.90281 0 1201400 -524.90281 -524.90281 -1.3302201 -2.5202436 0.73269965 -2.2031163 -524.90281 0 1201500 -524.90281 -524.90281 0.043850077 0.0584293 0.13539937 -0.062278444 -524.90281 0 1201600 -524.90281 -524.90281 0.021350976 0.026379941 0.02463825 0.013034739 -524.90281 0 1201700 -524.90281 -524.90281 0.00097266525 0.00062132623 0.00080432176 0.0014923477 -524.90281 0 Loop time of 0.512213 on 1 procs for 599 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 = -524.900973359 -524.902810962 -524.902810962 Force two-norm initial, final = 0.800608 1.60996e-06 Force max component initial, final = 0.641061 1.18368e-06 Final line search alpha, max atom move = 1 1.18368e-06 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43561 | 0.43561 | 0.43561 | 0.0 | 85.05 Neigh | 0.019756 | 0.019756 | 0.019756 | 0.0 | 3.86 Comm | 0.014945 | 0.014945 | 0.014945 | 0.0 | 2.92 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.09 Other | | 0.0414 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1201700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201700 -524.85853 -524.85853 486.71715 342.71347 356.19814 761.23984 -524.85853 0 1201800 -524.86004 -524.86004 -1.1374203 -0.94730011 -14.542941 12.07798 -524.86004 0 1201900 -524.86004 -524.86004 -1.6472928 -2.1579127 -2.3836823 -0.4002834 -524.86004 0 1202000 -524.86004 -524.86004 -0.84280686 -0.61513803 -1.1047358 -0.80854671 -524.86004 0 1202100 -524.86004 -524.86004 0.26061928 0.29038282 0.2226055 0.26886953 -524.86004 0 1202200 -524.86004 -524.86004 -0.00099001266 0.0002509627 0.0025675308 -0.0057885314 -524.86004 0 1202234 -524.86004 -524.86004 0.0043933292 0.0060242402 0.0032268836 0.0039288639 -524.86004 0 Loop time of 0.474088 on 1 procs for 534 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 = -524.858532476 -524.860044526 -524.860044526 Force two-norm initial, final = 0.738601 7.26794e-06 Force max component initial, final = 0.603919 4.7802e-06 Final line search alpha, max atom move = 1 4.7802e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38911 | 0.38911 | 0.38911 | 0.0 | 82.08 Neigh | 0.033576 | 0.033576 | 0.033576 | 0.0 | 7.08 Comm | 0.014334 | 0.014334 | 0.014334 | 0.0 | 3.02 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.02 Modify | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.09 Other | | 0.03658 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1202234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202234 -524.82779 -524.82779 221.092 -117.42078 211.05156 569.64523 -524.82779 0 1202300 -524.82847 -524.82847 -10.522439 0.18942798 -30.68729 -1.0694559 -524.82847 0 1202400 -524.82848 -524.82848 1.7889986 2.7715897 0.61477958 1.9806264 -524.82848 0 1202500 -524.82848 -524.82848 1.0118168 1.7416943 1.7360139 -0.44225798 -524.82848 0 1202600 -524.82848 -524.82848 -1.0594343 -1.6508017 -0.93313934 -0.59436199 -524.82848 0 1202700 -524.82848 -524.82848 0.014663595 0.021322982 0.010527886 0.012139915 -524.82848 0 1202735 -524.82848 -524.82848 0.020098767 0.016655869 0.029325708 0.014314725 -524.82848 0 Loop time of 0.422855 on 1 procs for 501 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 = -524.827787012 -524.828477626 -524.828477626 Force two-norm initial, final = 0.5007 3.03947e-05 Force max component initial, final = 0.452056 2.32753e-05 Final line search alpha, max atom move = 1 2.32753e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3637 | 0.3637 | 0.3637 | 0.0 | 86.01 Neigh | 0.012533 | 0.012533 | 0.012533 | 0.0 | 2.96 Comm | 0.012027 | 0.012027 | 0.012027 | 0.0 | 2.84 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.01 Modify | 0.00035334 | 0.00035334 | 0.00035334 | 0.0 | 0.08 Other | | 0.03418 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1202735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202735 -524.80394 -524.80394 170.60941 -100.59883 114.85712 497.56993 -524.80394 0 1202800 -524.80436 -524.80436 -2.5584136 -1.9109083 -5.7739138 0.0095814246 -524.80436 0 1202900 -524.80437 -524.80437 -0.40896192 0.21987103 -0.70996583 -0.73679095 -524.80437 0 1203000 -524.80437 -524.80437 0.0031567203 0.010817367 0.0036970846 -0.005044291 -524.80437 0 1203100 -524.80437 -524.80437 1.8633767e-05 -0.00011829945 0.00011530435 5.8896406e-05 -524.80437 0 1203128 -524.80437 -524.80437 2.4092155e-07 -2.6334537e-05 -1.3820906e-05 4.0878207e-05 -524.80437 0 Loop time of 0.341836 on 1 procs for 393 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 = -524.803937172 -524.804370708 -524.804370708 Force two-norm initial, final = 0.418001 4.62713e-08 Force max component initial, final = 0.394917 3.24427e-08 Final line search alpha, max atom move = 1 3.24427e-08 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28647 | 0.28647 | 0.28647 | 0.0 | 83.80 Neigh | 0.017953 | 0.017953 | 0.017953 | 0.0 | 5.25 Comm | 0.010123 | 0.010123 | 0.010123 | 0.0 | 2.96 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.09 Other | | 0.02693 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1203128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203128 -524.78872 -524.78872 175.00892 31.556682 32.104552 461.36552 -524.78872 0 1203200 -524.78903 -524.78903 -6.5508328 -11.392112 -8.3639944 0.10360864 -524.78903 0 1203300 -524.78903 -524.78903 -0.13151731 -0.66895456 -0.87123974 1.1456424 -524.78903 0 1203400 -524.78903 -524.78903 -0.051515088 -0.082151335 -0.040603536 -0.031790393 -524.78903 0 1203500 -524.78903 -524.78903 -0.015084616 -0.1847221 0.079751039 0.059717214 -524.78903 0 1203600 -524.78903 -524.78903 -0.00044031702 0.0010346878 -9.0983139e-05 -0.0022646558 -524.78903 0 1203700 -524.78903 -524.78903 -2.2177599e-06 -2.7046016e-05 2.0873939e-05 -4.8120271e-07 -524.78903 0 1203800 -524.78903 -524.78903 -3.0950122e-08 -1.9880115e-08 -4.6604989e-08 -2.6365261e-08 -524.78903 0 1203803 -524.78903 -524.78903 3.2194488e-08 3.4553381e-08 -6.214495e-08 1.2417504e-07 -524.78903 0 Loop time of 0.578585 on 1 procs for 675 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.788719335 -524.789034352 -524.789034352 Force two-norm initial, final = 0.370439 1.84506e-10 Force max component initial, final = 0.366227 9.85641e-11 Final line search alpha, max atom move = 1 9.85641e-11 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49595 | 0.49595 | 0.49595 | 0.0 | 85.72 Neigh | 0.019597 | 0.019597 | 0.019597 | 0.0 | 3.39 Comm | 0.016401 | 0.016401 | 0.016401 | 0.0 | 2.83 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.08 Other | | 0.04611 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1203803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203803 -524.78261 -524.78261 188.24736 165.24878 -44.808127 444.30142 -524.78261 0 1203900 -524.78289 -524.78289 -2.8107905 -0.57428334 -13.194424 5.3363359 -524.78289 0 1204000 -524.78289 -524.78289 0.077655823 1.3632268 0.067712895 -1.1979722 -524.78289 0 1204100 -524.78289 -524.78289 -0.35407203 -1.4157437 -0.21173247 0.56526006 -524.78289 0 1204200 -524.78289 -524.78289 0.11171717 -0.0010415127 0.16799474 0.16819827 -524.78289 0 1204224 -524.78289 -524.78289 0.04539198 0.029024794 0.077867147 0.029283999 -524.78289 0 Loop time of 0.366176 on 1 procs for 421 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 = -524.782614692 -524.782893797 -524.782893797 Force two-norm initial, final = 0.380182 7.09004e-05 Force max component initial, final = 0.352726 6.18318e-05 Final line search alpha, max atom move = 1 6.18318e-05 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31019 | 0.31019 | 0.31019 | 0.0 | 84.71 Neigh | 0.016391 | 0.016391 | 0.016391 | 0.0 | 4.48 Comm | 0.01057 | 0.01057 | 0.01057 | 0.0 | 2.89 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.01 Modify | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 0.09 Other | | 0.02867 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1204224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204224 -524.78554 -524.78554 134.85348 131.78441 -129.54173 402.31775 -524.78554 0 1204300 -524.78579 -524.78579 3.2516761 6.2944635 0.66666931 2.7938955 -524.78579 0 1204400 -524.7858 -524.7858 -0.30372708 0.9539436 -1.1139385 -0.75118635 -524.7858 0 1204500 -524.7858 -524.7858 0.14020851 0.09884306 0.13746848 0.18431398 -524.7858 0 1204600 -524.7858 -524.7858 -0.00040318628 0.010893565 0.0056787332 -0.017781857 -524.7858 0 1204624 -524.7858 -524.7858 -0.00029789042 -0.00081033462 -0.00079824046 0.00071490383 -524.7858 0 Loop time of 0.349656 on 1 procs for 400 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 = -524.785536428 -524.785798538 -524.785798538 Force two-norm initial, final = 0.356571 1.36586e-06 Force max component initial, final = 0.31944 6.43444e-07 Final line search alpha, max atom move = 1 6.43444e-07 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29368 | 0.29368 | 0.29368 | 0.0 | 83.99 Neigh | 0.018098 | 0.018098 | 0.018098 | 0.0 | 5.18 Comm | 0.010188 | 0.010188 | 0.010188 | 0.0 | 2.91 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.09 Other | | 0.02732 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1204624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204624 -524.80213 -524.80213 -96.334522 -287.99283 -245.77931 244.76858 -524.80213 0 1204700 -524.80248 -524.80248 1.8443135 -7.6959593 -3.2417465 16.470646 -524.80248 0 1204800 -524.80248 -524.80248 -0.2724553 0.94190486 -0.38351083 -1.3757599 -524.80248 0 1204900 -524.80248 -524.80248 -0.26606841 -0.64071011 -0.10884006 -0.04865507 -524.80248 0 1205000 -524.80248 -524.80248 -0.06868076 -0.12219458 0.053426865 -0.13727457 -524.80248 0 1205068 -524.80248 -524.80248 -0.0033996817 0.0068173092 0.00944546 -0.026461814 -524.80248 0 Loop time of 0.384289 on 1 procs for 444 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.802125679 -524.802483933 -524.802483933 Force two-norm initial, final = 0.373655 2.30188e-05 Force max component initial, final = 0.22869 2.10093e-05 Final line search alpha, max atom move = 1 2.10093e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32649 | 0.32649 | 0.32649 | 0.0 | 84.96 Neigh | 0.015469 | 0.015469 | 0.015469 | 0.0 | 4.03 Comm | 0.011148 | 0.011148 | 0.011148 | 0.0 | 2.90 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.09 Other | | 0.0308 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 39 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 : 1205068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205068 -524.83541 -524.83541 -142.28405 -261.64036 -320.88823 155.67646 -524.83541 0 1205100 -524.83588 -524.83588 -7.2563061 -3.4497946 -4.2529873 -14.066136 -524.83588 0 1205200 -524.83588 -524.83588 -0.56432394 -1.8735933 -0.66279154 0.84341304 -524.83588 0 1205300 -524.83588 -524.83588 -0.36789759 -0.46169209 -0.40756221 -0.23443846 -524.83588 0 1205400 -524.83588 -524.83588 -0.27706716 -0.12377321 -0.38187305 -0.32555524 -524.83588 0 1205500 -524.83588 -524.83588 -0.046474085 -0.052024178 -0.033300778 -0.054097299 -524.83588 0 1205585 -524.83588 -524.83588 2.5182758e-05 2.5243639e-05 9.8894109e-06 4.0415223e-05 -524.83588 0 Loop time of 0.434326 on 1 procs for 517 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 = -524.835407035 -524.835876786 -524.835876786 Force two-norm initial, final = 0.373092 6.2163e-08 Force max component initial, final = 0.254798 3.20858e-08 Final line search alpha, max atom move = 1 3.20858e-08 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3819 | 0.3819 | 0.3819 | 0.0 | 87.93 Neigh | 0.0039661 | 0.0039661 | 0.0039661 | 0.0 | 0.91 Comm | 0.011967 | 0.011967 | 0.011967 | 0.0 | 2.76 Output | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.01 Modify | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.09 Other | | 0.03605 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1205585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205585 -524.87821 -524.87821 -83.844058 35.143402 -364.71037 78.034794 -524.87821 0 1205600 -524.8786 -524.8786 -7.4925108 -9.0614987 -15.75461 2.3385766 -524.8786 0 1205700 -524.8786 -524.8786 0.25695126 0.16985183 0.35965839 0.24134357 -524.8786 0 1205800 -524.8786 -524.8786 0.00035491212 0.00041049581 0.00044242224 0.0002118183 -524.8786 0 1205810 -524.8786 -524.8786 0.00082780067 0.0016011542 -0.0011459098 0.0020281576 -524.8786 0 Loop time of 0.189829 on 1 procs for 225 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 = -524.878205894 -524.878600605 -524.878600605 Force two-norm initial, final = 0.318767 2.27751e-06 Force max component initial, final = 0.289568 1.61013e-06 Final line search alpha, max atom move = 1 1.61013e-06 Iterations, force evaluations = 225 450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16518 | 0.16518 | 0.16518 | 0.0 | 87.02 Neigh | 0.003902 | 0.003902 | 0.003902 | 0.0 | 2.06 Comm | 0.0052764 | 0.0052764 | 0.0052764 | 0.0 | 2.78 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.02 Modify | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.10 Other | | 0.01525 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1205810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205810 -524.91848 -524.91848 -71.136956 258.58942 -403.11815 -68.882135 -524.91848 0 1205900 -524.91879 -524.91879 -0.1168808 -0.014302307 -0.7645286 0.4281885 -524.91879 0 1206000 -524.91879 -524.91879 -0.55192972 -0.67825835 0.027760582 -1.0052914 -524.91879 0 1206100 -524.91879 -524.91879 -0.021063509 -0.08872074 -0.16551197 0.19104219 -524.91879 0 1206200 -524.91879 -524.91879 -3.179177e-06 -0.00012710651 -5.9698407e-05 0.00017726738 -524.91879 0 1206204 -524.91879 -524.91879 -0.00063411727 -0.00099689282 -0.00020606824 -0.00069939074 -524.91879 0 Loop time of 0.33205 on 1 procs for 394 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.91847641 -524.918787517 -524.918787517 Force two-norm initial, final = 0.39516 1.29393e-06 Force max component initial, final = 0.320043 7.91306e-07 Final line search alpha, max atom move = 1 7.91306e-07 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28945 | 0.28945 | 0.28945 | 0.0 | 87.17 Neigh | 0.0063035 | 0.0063035 | 0.0063035 | 0.0 | 1.90 Comm | 0.0091884 | 0.0091884 | 0.0091884 | 0.0 | 2.77 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.09 Other | | 0.02676 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1206204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206204 -524.94404 -524.94404 -70.63813 366.12472 -427.57103 -150.46808 -524.94404 0 1206300 -524.94424 -524.94424 0.035039137 -0.1512753 0.030643137 0.22574957 -524.94424 0 1206400 -524.94424 -524.94424 -0.036216316 -0.068301548 -0.027573116 -0.012774285 -524.94424 0 1206414 -524.94424 -524.94424 0.00044966628 0.00085460082 0.0055086257 -0.0050142277 -524.94424 0 Loop time of 0.180475 on 1 procs for 210 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.944040426 -524.94423771 -524.94423771 Force two-norm initial, final = 0.466265 1.70167e-05 Force max component initial, final = 0.33944 4.37381e-06 Final line search alpha, max atom move = 1 4.37381e-06 Iterations, force evaluations = 210 420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15458 | 0.15458 | 0.15458 | 0.0 | 85.65 Neigh | 0.0062709 | 0.0062709 | 0.0062709 | 0.0 | 3.47 Comm | 0.0051074 | 0.0051074 | 0.0051074 | 0.0 | 2.83 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.01 Modify | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.09 Other | | 0.01433 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1206414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206414 -524.9448 -524.9448 -2.2789303 415.73467 -418.33129 -4.2401716 -524.9448 0 1206500 -524.94487 -524.94487 -0.0017770146 -0.00058729314 -0.0011702862 -0.0035734645 -524.94487 0 1206521 -524.94487 -524.94487 0.013965772 0.022297078 0.022182263 -0.0025820261 -524.94487 0 Loop time of 0.0892329 on 1 procs for 107 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 = -524.944802636 -524.944868863 -524.944868863 Force two-norm initial, final = 0.468205 2.59699e-05 Force max component initial, final = 0.33209 1.76968e-05 Final line search alpha, max atom move = 1 1.76968e-05 Iterations, force evaluations = 107 214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079473 | 0.079473 | 0.079473 | 0.0 | 89.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023966 | 0.0023966 | 0.0023966 | 0.0 | 2.69 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.01 Modify | 6.3419e-05 | 6.3419e-05 | 6.3419e-05 | 0.0 | 0.07 Other | | 0.007288 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1206521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206521 -524.91432 -524.91432 67.979061 399.32056 -381.80665 186.42327 -524.91432 0 1206600 -524.91457 -524.91457 0.50441212 -0.03957363 1.4508762 0.10193379 -524.91457 0 1206700 -524.91457 -524.91457 -0.21439928 -0.054982002 -0.27016481 -0.31805102 -524.91457 0 1206800 -524.91457 -524.91457 0.11341196 0.17465506 -0.053898757 0.21947958 -524.91457 0 1206900 -524.91457 -524.91457 -0.048714219 -0.0052841245 -0.24072219 0.099863661 -524.91457 0 1206978 -524.91457 -524.91457 0.00031348178 -0.00029958912 0.002660278 -0.0014202436 -524.91457 0 Loop time of 0.389162 on 1 procs for 457 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.914316272 -524.914570348 -524.914570348 Force two-norm initial, final = 0.46793 2.92156e-06 Force max component initial, final = 0.316998 2.11235e-06 Final line search alpha, max atom move = 1 2.11235e-06 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33955 | 0.33955 | 0.33955 | 0.0 | 87.25 Neigh | 0.0072155 | 0.0072155 | 0.0072155 | 0.0 | 1.85 Comm | 0.010698 | 0.010698 | 0.010698 | 0.0 | 2.75 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.09 Other | | 0.03131 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1206978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206978 -524.85133 -524.85133 80.136877 320.46631 -326.37853 246.32285 -524.85133 0 1207000 -524.85203 -524.85203 36.108812 38.818433 6.2043457 63.303658 -524.85203 0 1207100 -524.85208 -524.85208 -0.48052802 15.221806 -11.049989 -5.6134007 -524.85208 0 1207200 -524.85208 -524.85208 -1.0114224 -0.96457361 -1.2263832 -0.84331026 -524.85208 0 1207282 -524.85208 -524.85208 0.0044055958 -0.012105498 0.020047891 0.0052743944 -524.85208 0 Loop time of 0.28931 on 1 procs for 304 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 = -524.851331558 -524.852083713 -524.852083713 Force two-norm initial, final = 0.434897 4.51679e-05 Force max component initial, final = 0.259106 1.59194e-05 Final line search alpha, max atom move = 1 1.59194e-05 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22556 | 0.22556 | 0.22556 | 0.0 | 77.96 Neigh | 0.033306 | 0.033306 | 0.033306 | 0.0 | 11.51 Comm | 0.0092881 | 0.0092881 | 0.0092881 | 0.0 | 3.21 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.01 Modify | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.08 Other | | 0.02089 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 86 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 : 1207282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207282 -524.75894 -524.75894 121.01503 262.66075 -234.79078 335.17512 -524.75894 0 1207300 -524.7605 -524.7605 30.562023 55.406827 100.27667 -63.997433 -524.7605 0 1207400 -524.76065 -524.76065 1.4225547 -8.4864526 7.3993694 5.3547472 -524.76065 0 1207500 -524.76065 -524.76065 3.8144077 1.7014843 5.0505764 4.6911625 -524.76065 0 1207600 -524.76065 -524.76065 0.040720343 0.2724103 -0.21765429 0.067405019 -524.76065 0 1207700 -524.76065 -524.76065 0.020092843 0.022253085 0.017638229 0.020387213 -524.76065 0 1207800 -524.76065 -524.76065 1.3625711e-07 9.4088126e-08 1.2074352e-07 1.9393968e-07 -524.76065 0 1207834 -524.76065 -524.76065 3.0398898e-06 3.2612683e-06 2.6814303e-06 3.1769707e-06 -524.76065 0 Loop time of 0.485895 on 1 procs for 552 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 = -524.758942176 -524.760648253 -524.760648253 Force two-norm initial, final = 0.440442 4.22088e-09 Force max component initial, final = 0.266111 2.58944e-09 Final line search alpha, max atom move = 1 2.58944e-09 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40983 | 0.40983 | 0.40983 | 0.0 | 84.34 Neigh | 0.022777 | 0.022777 | 0.022777 | 0.0 | 4.69 Comm | 0.014208 | 0.014208 | 0.014208 | 0.0 | 2.92 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.09 Other | | 0.03859 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1207834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207834 -524.64403 -524.64403 233.76964 268.59706 -100.96481 533.67668 -524.64403 0 1207900 -524.64733 -524.64733 16.663467 6.4662394 29.233216 14.290945 -524.64733 0 1208000 -524.6474 -524.6474 -1.0188839 -1.7398441 -2.1104686 0.79366093 -524.6474 0 1208100 -524.6474 -524.6474 1.0115397 1.2861863 0.71463194 1.0338008 -524.6474 0 1208200 -524.6474 -524.6474 7.6899429e-06 -0.00051077185 0.0005255712 8.2704836e-06 -524.6474 0 1208300 -524.6474 -524.6474 -2.1075579e-06 -4.1839191e-06 -6.6987585e-07 -1.4688787e-06 -524.6474 0 1208329 -524.6474 -524.6474 5.5030752e-09 1.0327465e-08 5.7083023e-10 5.6109304e-09 -524.6474 0 Loop time of 0.435369 on 1 procs for 495 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.644033432 -524.647396292 -524.647396292 Force two-norm initial, final = 0.560959 3.10231e-11 Force max component initial, final = 0.423774 8.20252e-12 Final line search alpha, max atom move = 1 8.20252e-12 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36729 | 0.36729 | 0.36729 | 0.0 | 84.36 Neigh | 0.02052 | 0.02052 | 0.02052 | 0.0 | 4.71 Comm | 0.012724 | 0.012724 | 0.012724 | 0.0 | 2.92 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.02 Modify | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.09 Other | | 0.0344 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1208329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208329 -524.51712 -524.51712 364.08033 291.37177 35.720526 765.14868 -524.51712 0 1208400 -524.52247 -524.52247 -108.57768 -44.836506 -168.90906 -111.98749 -524.52247 0 1208500 -524.52254 -524.52254 7.3375455 10.401441 7.2930017 4.3181939 -524.52254 0 1208600 -524.52254 -524.52254 -0.5063844 5.2647457 1.9839398 -8.7678386 -524.52254 0 1208700 -524.52254 -524.52254 0.34160034 3.6283883 -0.49803874 -2.1055485 -524.52254 0 1208800 -524.52254 -524.52254 0.19609931 0.092514496 0.45575615 0.040027297 -524.52254 0 1208900 -524.52254 -524.52254 0.083166652 -0.022574537 0.081597573 0.19047692 -524.52254 0 1209000 -524.52254 -524.52254 0.081446886 0.062660671 0.10235005 0.079329935 -524.52254 0 1209063 -524.52254 -524.52254 -0.00033994852 0.00074955768 -0.00097823699 -0.00079116626 -524.52254 0 Loop time of 0.647414 on 1 procs for 734 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.51711888 -524.522542107 -524.522542107 Force two-norm initial, final = 0.739975 9.53076e-06 Force max component initial, final = 0.607745 2.03361e-06 Final line search alpha, max atom move = 1 2.03361e-06 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54622 | 0.54622 | 0.54622 | 0.0 | 84.37 Neigh | 0.031523 | 0.031523 | 0.031523 | 0.0 | 4.87 Comm | 0.018695 | 0.018695 | 0.018695 | 0.0 | 2.89 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.01 Modify | 0.00052094 | 0.00052094 | 0.00052094 | 0.0 | 0.08 Other | | 0.05036 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 81 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 : 1209063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209063 -524.38795 -524.38795 366.19317 134.86326 71.908734 891.80753 -524.38795 0 1209100 -524.39378 -524.39378 17.630613 69.51472 -86.72698 70.104098 -524.39378 0 1209200 -524.39419 -524.39419 -0.86561638 -1.0448374 -0.52629771 -1.025714 -524.39419 0 1209300 -524.39419 -524.39419 0.11246859 -0.28842417 0.65621767 -0.030387743 -524.39419 0 1209400 -524.39419 -524.39419 0.027202032 0.056210737 0.0021298961 0.023265462 -524.39419 0 1209500 -524.39419 -524.39419 0.0010420697 0.0011109702 0.00093688768 0.0010783512 -524.39419 0 1209506 -524.39419 -524.39419 2.7779759e-06 8.4131922e-06 2.2475618e-06 -2.3268261e-06 -524.39419 0 Loop time of 0.407083 on 1 procs for 443 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.387947032 -524.394188034 -524.394188034 Force two-norm initial, final = 0.810266 1.2806e-07 Force max component initial, final = 0.708644 2.60221e-08 Final line search alpha, max atom move = 1 2.60221e-08 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32883 | 0.32883 | 0.32883 | 0.0 | 80.78 Neigh | 0.035074 | 0.035074 | 0.035074 | 0.0 | 8.62 Comm | 0.012491 | 0.012491 | 0.012491 | 0.0 | 3.07 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.08 Other | | 0.03031 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 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 : 1209506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209506 -524.25702 -524.25702 176.50376 -262.0685 -40.650817 832.23061 -524.25702 0 1209600 -524.26279 -524.26279 -8.8668481 -17.149472 -13.436875 3.985803 -524.26279 0 1209700 -524.26288 -524.26288 -0.69349256 -0.30659681 -1.4896763 -0.28420458 -524.26288 0 1209800 -524.26288 -524.26288 0.13908028 0.79592713 -0.34895072 -0.029735561 -524.26288 0 1209869 -524.26288 -524.26288 0.00028194512 0.0011891047 -0.00062400108 0.00028073171 -524.26288 0 Loop time of 0.339805 on 1 procs for 363 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.257024952 -524.262875751 -524.262875751 Force two-norm initial, final = 0.779787 1.06604e-05 Force max component initial, final = 0.661596 2.22824e-06 Final line search alpha, max atom move = 1 2.22824e-06 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27042 | 0.27042 | 0.27042 | 0.0 | 79.58 Neigh | 0.033651 | 0.033651 | 0.033651 | 0.0 | 9.90 Comm | 0.010574 | 0.010574 | 0.010574 | 0.0 | 3.11 Output | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.01 Modify | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.07 Other | | 0.02488 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1209869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209869 -524.12556 -524.12556 227.82289 -278.87954 62.052522 900.2957 -524.12556 0 1209900 -524.13104 -524.13104 -77.806578 -152.15654 202.40439 -283.66758 -524.13104 0 1210000 -524.13162 -524.13162 9.228046 35.632056 0.33277195 -8.2806903 -524.13162 0 1210100 -524.13163 -524.13163 0.01322016 -0.60690355 0.1604149 0.48614912 -524.13163 0 1210200 -524.13163 -524.13163 -0.10830011 -0.18044129 -0.12766471 -0.016794342 -524.13163 0 1210277 -524.13163 -524.13163 0.00091831027 -0.022607058 0.02817146 -0.0028094714 -524.13163 0 Loop time of 0.375939 on 1 procs for 408 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.125562095 -524.131626501 -524.131626501 Force two-norm initial, final = 0.830507 2.91192e-05 Force max component initial, final = 0.715969 2.24104e-05 Final line search alpha, max atom move = 1 2.24104e-05 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30408 | 0.30408 | 0.30408 | 0.0 | 80.88 Neigh | 0.031745 | 0.031745 | 0.031745 | 0.0 | 8.44 Comm | 0.011564 | 0.011564 | 0.011564 | 0.0 | 3.08 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.01 Modify | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.09 Other | | 0.02818 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 81 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 : 1210277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210277 -524.00118 -524.00118 272.21759 -240.47296 153.24672 903.87901 -524.00118 0 1210300 -524.00618 -524.00618 -125.31788 -372.95046 -88.049009 85.045817 -524.00618 0 1210400 -524.00713 -524.00713 15.838008 12.669924 20.454097 14.390003 -524.00713 0 1210500 -524.00715 -524.00715 0.60406642 0.060695661 1.1757478 0.57575581 -524.00715 0 1210600 -524.00715 -524.00715 -2.1462022 0.11200774 -1.2134555 -5.3371587 -524.00715 0 1210700 -524.00715 -524.00715 0.0018614168 0.0036294061 -0.0010363365 0.0029911807 -524.00715 0 1210756 -524.00715 -524.00715 0.00011272303 0.00021787948 9.1579167e-05 2.8710447e-05 -524.00715 0 Loop time of 0.439029 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 = -524.001177113 -524.007154032 -524.007154032 Force two-norm initial, final = 0.827885 5.72179e-07 Force max component initial, final = 0.719116 1.73453e-07 Final line search alpha, max atom move = 1 1.73453e-07 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35562 | 0.35562 | 0.35562 | 0.0 | 81.00 Neigh | 0.036886 | 0.036886 | 0.036886 | 0.0 | 8.40 Comm | 0.013313 | 0.013313 | 0.013313 | 0.0 | 3.03 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.01 Modify | 0.00033355 | 0.00033355 | 0.00033355 | 0.0 | 0.08 Other | | 0.03282 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 94 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1210756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210756 -523.88978 -523.88978 314.87147 -151.60272 228.0983 868.11884 -523.88978 0 1210800 -523.8948 -523.8948 -258.25679 -161.78303 -273.34102 -339.64632 -523.8948 0 1210900 -523.8953 -523.8953 -2.6622253 -7.4390512 -6.0997826 5.552158 -523.8953 0 1211000 -523.8953 -523.8953 -0.48349359 -1.8401241 -0.62802792 1.0176712 -523.8953 0 1211100 -523.8953 -523.8953 -0.0016220227 0.14955052 0.22993938 -0.38435596 -523.8953 0 1211200 -523.8953 -523.8953 -0.0007261267 -0.00053151435 -0.0011848581 -0.00046200766 -523.8953 0 1211245 -523.8953 -523.8953 0.00032243991 0.00035869246 0.00036341071 0.00024521655 -523.8953 0 Loop time of 0.445013 on 1 procs for 489 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.889781948 -523.8953014 -523.8953014 Force two-norm initial, final = 0.79102 4.55788e-07 Force max component initial, final = 0.690992 2.89368e-07 Final line search alpha, max atom move = 1 2.89368e-07 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36407 | 0.36407 | 0.36407 | 0.0 | 81.81 Neigh | 0.033629 | 0.033629 | 0.033629 | 0.0 | 7.56 Comm | 0.013326 | 0.013326 | 0.013326 | 0.0 | 2.99 Output | 6.5565e-05 | 6.5565e-05 | 6.5565e-05 | 0.0 | 0.01 Modify | 0.00035763 | 0.00035763 | 0.00035763 | 0.0 | 0.08 Other | | 0.03357 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 86 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1211245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211245 -523.79602 -523.79602 345.49747 -13.021731 249.99285 799.5213 -523.79602 0 1211300 -523.80055 -523.80055 -127.22548 -169.02553 -72.044255 -140.60667 -523.80055 0 1211400 -523.80078 -523.80078 -1.8260901 -0.28907871 -0.6644927 -4.5246988 -523.80078 0 1211500 -523.80078 -523.80078 -2.0916202 -1.0462928 -1.1197685 -4.1087994 -523.80078 0 1211600 -523.80078 -523.80078 -0.17778256 -0.18877002 -0.20072436 -0.14385329 -523.80078 0 1211700 -523.80078 -523.80078 -0.00016046713 0.0057248759 -0.0077047651 0.0014984878 -523.80078 0 1211746 -523.80078 -523.80078 -3.5665425e-06 0.00015495171 -0.00011276279 -5.2888539e-05 -523.80078 0 Loop time of 0.453015 on 1 procs for 501 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.796018772 -523.800781467 -523.800781467 Force two-norm initial, final = 0.724796 1.62647e-07 Force max component initial, final = 0.636723 1.23475e-07 Final line search alpha, max atom move = 1 1.23475e-07 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37224 | 0.37224 | 0.37224 | 0.0 | 82.17 Neigh | 0.031818 | 0.031818 | 0.031818 | 0.0 | 7.02 Comm | 0.013683 | 0.013683 | 0.013683 | 0.0 | 3.02 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.01 Modify | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.09 Other | | 0.03482 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1211746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211746 -523.72319 -523.72319 346.53473 165.90878 173.38965 700.30576 -523.72319 0 1211800 -523.72678 -523.72678 38.642217 70.457118 30.698743 14.770791 -523.72678 0 1211900 -523.72692 -523.72692 12.737005 -4.762468 17.978883 24.994599 -523.72692 0 1212000 -523.72693 -523.72693 -0.58822891 -0.13470241 -0.71698653 -0.9129978 -523.72693 0 1212100 -523.72693 -523.72693 -0.0064373123 -0.008230109 -0.0075619707 -0.0035198573 -523.72693 0 1212200 -523.72693 -523.72693 9.6547848e-06 4.9117803e-06 1.2778337e-05 1.1274237e-05 -523.72693 0 1212300 -523.72693 -523.72693 -1.0836071e-07 -1.0418689e-07 -6.2095326e-08 -1.587999e-07 -523.72693 0 1212305 -523.72693 -523.72693 -1.7559146e-08 5.2674096e-10 -3.4280114e-08 -1.8924066e-08 -523.72693 0 Loop time of 0.502489 on 1 procs for 559 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 = -523.723193679 -523.726929923 -523.726929923 Force two-norm initial, final = 0.636609 6.50691e-11 Force max component initial, final = 0.558016 2.73284e-11 Final line search alpha, max atom move = 1 2.73284e-11 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4164 | 0.4164 | 0.4164 | 0.0 | 82.87 Neigh | 0.031802 | 0.031802 | 0.031802 | 0.0 | 6.33 Comm | 0.014973 | 0.014973 | 0.014973 | 0.0 | 2.98 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00041842 | 0.00041842 | 0.00041842 | 0.0 | 0.08 Other | | 0.0388 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 80 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1212305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212305 -523.67278 -523.67278 309.9831 323.67905 31.210256 575.05999 -523.67278 0 1212400 -523.67534 -523.67534 17.384591 -0.82384651 29.237952 23.739666 -523.67534 0 1212500 -523.67537 -523.67537 -1.7094102 -2.2238681 -8.5813711 5.6770086 -523.67537 0 1212600 -523.67537 -523.67537 -0.30003226 -0.25857895 -0.44658707 -0.19493075 -523.67537 0 1212700 -523.67537 -523.67537 0.0018831202 0.010378618 -0.022029452 0.017300195 -523.67537 0 1212778 -523.67537 -523.67537 0.00075235271 0.0013706443 -0.0014151643 0.0023015781 -523.67537 0 Loop time of 0.427402 on 1 procs for 473 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.67277756 -523.675371244 -523.675371244 Force two-norm initial, final = 0.559138 2.42376e-06 Force max component initial, final = 0.458464 1.83505e-06 Final line search alpha, max atom move = 1 1.83505e-06 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35028 | 0.35028 | 0.35028 | 0.0 | 81.95 Neigh | 0.031539 | 0.031539 | 0.031539 | 0.0 | 7.38 Comm | 0.012902 | 0.012902 | 0.012902 | 0.0 | 3.02 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.08 Other | | 0.0323 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 80 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 : 1212778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212778 -523.64322 -523.64322 204.42436 233.85034 -23.232211 402.65495 -523.64322 0 1212800 -523.64418 -523.64418 -123.33371 -268.57218 -70.566903 -30.862062 -523.64418 0 1212900 -523.6445 -523.6445 -3.974575 2.7353886 -4.6763476 -9.9827659 -523.6445 0 1213000 -523.64451 -523.64451 0.76823923 0.90903887 3.4508243 -2.0551455 -523.64451 0 1213100 -523.64451 -523.64451 -0.40244121 -0.61237034 -0.38728057 -0.20767273 -523.64451 0 1213200 -523.64451 -523.64451 -0.031159846 0.12469085 -0.31690581 0.098735428 -523.64451 0 1213239 -523.64451 -523.64451 -0.0051388392 -0.0073289166 -0.0036291848 -0.0044584162 -523.64451 0 Loop time of 0.414248 on 1 procs for 461 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 = -523.643215626 -523.644511453 -523.644511453 Force two-norm initial, final = 0.392243 8.23761e-06 Force max component initial, final = 0.321171 5.84739e-06 Final line search alpha, max atom move = 1 5.84739e-06 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34298 | 0.34298 | 0.34298 | 0.0 | 82.80 Neigh | 0.026743 | 0.026743 | 0.026743 | 0.0 | 6.46 Comm | 0.012265 | 0.012265 | 0.012265 | 0.0 | 2.96 Output | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.01 Modify | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.09 Other | | 0.03185 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213239 -523.62791 -523.62791 58.603433 0.19472459 -25.04424 200.65982 -523.62791 0 1213300 -523.62822 -523.62822 -5.1800855 34.848237 -39.603606 -10.784888 -523.62822 0 1213400 -523.62824 -523.62824 1.0651748 -0.37107202 1.2199119 2.3466844 -523.62824 0 1213500 -523.62824 -523.62824 -0.45837335 -0.45539214 0.51349374 -1.4332217 -523.62824 0 1213600 -523.62824 -523.62824 -2.9965156 -3.1543891 -2.6584517 -3.1767058 -523.62824 0 1213700 -523.62824 -523.62824 -0.093039805 -0.044512521 -0.14230858 -0.092298314 -523.62824 0 1213723 -523.62824 -523.62824 0.098974908 0.08848407 0.094109856 0.1143308 -523.62824 0 Loop time of 0.42682 on 1 procs for 484 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 = -523.627911215 -523.628239362 -523.628239362 Force two-norm initial, final = 0.171907 0.000138733 Force max component initial, final = 0.160109 9.12236e-05 Final line search alpha, max atom move = 1 9.12236e-05 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35888 | 0.35888 | 0.35888 | 0.0 | 84.08 Neigh | 0.022094 | 0.022094 | 0.022094 | 0.0 | 5.18 Comm | 0.012383 | 0.012383 | 0.012383 | 0.0 | 2.90 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.01 Modify | 0.00035667 | 0.00035667 | 0.00035667 | 0.0 | 0.08 Other | | 0.03305 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213723 -523.62395 -523.62395 16.003053 18.69284 -28.322634 57.638953 -523.62395 0 1213800 -523.62397 -523.62397 2.4142744 -3.0491437 0.82501773 9.4669491 -523.62397 0 1213900 -523.62397 -523.62397 -0.72058136 0.55670511 -2.0390772 -0.67937201 -523.62397 0 1214000 -523.62397 -523.62397 -0.035787103 -0.68978806 1.1037223 -0.52129555 -523.62397 0 1214100 -523.62397 -523.62397 -0.18194379 0.5380682 -2.0123986 0.92849903 -523.62397 0 1214200 -523.62397 -523.62397 -0.0050385169 0.010131913 -0.020217127 -0.005030337 -523.62397 0 1214266 -523.62397 -523.62397 -0.0007717261 0.0017983702 -4.8996015e-05 -0.0040645525 -523.62397 0 Loop time of 0.449586 on 1 procs for 543 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 = -523.623946338 -523.62397183 -523.62397183 Force two-norm initial, final = 0.0555823 3.60434e-06 Force max component initial, final = 0.0459982 3.24365e-06 Final line search alpha, max atom move = 1 3.24365e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39593 | 0.39593 | 0.39593 | 0.0 | 88.07 Neigh | 0.0039308 | 0.0039308 | 0.0039308 | 0.0 | 0.87 Comm | 0.012406 | 0.012406 | 0.012406 | 0.0 | 2.76 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.01 Modify | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.09 Other | | 0.03686 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1214266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214266 -523.63143 -523.63143 -33.977435 47.182377 -32.330618 -116.78406 -523.63143 0 1214300 -523.63149 -523.63149 -17.608308 -11.904107 -4.3808349 -36.539983 -523.63149 0 1214400 -523.63152 -523.63152 2.2757714 2.6032248 1.8839749 2.3401145 -523.63152 0 1214500 -523.63152 -523.63152 -0.76690341 -0.60887335 -2.0723747 0.38053784 -523.63152 0 1214600 -523.63152 -523.63152 -0.20049691 0.081810334 -0.75364749 0.070346408 -523.63152 0 1214700 -523.63152 -523.63152 0.0057599805 0.020675452 0.0034700108 -0.0068655217 -523.63152 0 1214761 -523.63152 -523.63152 0.0043626427 0.0035188528 0.00617993 0.0033891452 -523.63152 0 Loop time of 0.440275 on 1 procs for 495 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.631425529 -523.631516699 -523.631516699 Force two-norm initial, final = 0.107534 6.66669e-06 Force max component initial, final = 0.0932027 4.93169e-06 Final line search alpha, max atom move = 1 4.93169e-06 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36289 | 0.36289 | 0.36289 | 0.0 | 82.42 Neigh | 0.029527 | 0.029527 | 0.029527 | 0.0 | 6.71 Comm | 0.013251 | 0.013251 | 0.013251 | 0.0 | 3.01 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01 Modify | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.09 Other | | 0.03416 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 74 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1214761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214761 -523.65054 -523.65054 -114.26555 24.257443 -35.312408 -331.74169 -523.65054 0 1214800 -523.65108 -523.65108 10.872676 -0.83955517 5.0082433 28.449339 -523.65108 0 1214900 -523.6512 -523.6512 3.3010584 3.3331276 5.6465824 0.92346519 -523.6512 0 1215000 -523.6512 -523.6512 -1.0935472 -3.8113831 -2.6487158 3.1794572 -523.6512 0 1215100 -523.6512 -523.6512 -0.34522813 -1.3259534 -1.3902064 1.6804754 -523.6512 0 1215200 -523.6512 -523.6512 -0.080865259 0.010185423 -0.18561861 -0.067162589 -523.6512 0 1215300 -523.6512 -523.6512 -0.006283726 0.0083531644 0.0095378149 -0.036742157 -523.6512 0 1215354 -523.6512 -523.6512 -0.00024916986 -0.003058341 0.00092456611 0.0013862653 -523.6512 0 Loop time of 0.51547 on 1 procs for 593 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 = -523.650544916 -523.65120221 -523.65120221 Force two-norm initial, final = 0.277751 4.85113e-06 Force max component initial, final = 0.264732 2.43994e-06 Final line search alpha, max atom move = 1 2.43994e-06 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43348 | 0.43348 | 0.43348 | 0.0 | 84.09 Neigh | 0.02579 | 0.02579 | 0.02579 | 0.0 | 5.00 Comm | 0.015052 | 0.015052 | 0.015052 | 0.0 | 2.92 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00042772 | 0.00042772 | 0.00042772 | 0.0 | 0.08 Other | | 0.04064 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1215354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215354 -523.68522 -523.68522 -308.07686 -250.92644 -37.483536 -635.82061 -523.68522 0 1215400 -523.68719 -523.68719 -34.319075 5.6103886 -107.86972 -0.69789416 -523.68719 0 1215500 -523.68743 -523.68743 13.045633 -9.8466649 39.277846 9.7057169 -523.68743 0 1215600 -523.68743 -523.68743 0.46137366 -0.44601976 1.1788947 0.651246 -523.68743 0 1215700 -523.68743 -523.68743 0.64590584 0.15065216 2.4304284 -0.64336303 -523.68743 0 1215764 -523.68743 -523.68743 -0.026443419 -0.0049203966 -0.0069941417 -0.06741572 -523.68743 0 Loop time of 0.373772 on 1 procs for 410 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.685217327 -523.687430482 -523.687430482 Force two-norm initial, final = 0.565723 6.3662e-05 Force max component initial, final = 0.50727 5.37837e-05 Final line search alpha, max atom move = 1 5.37837e-05 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30056 | 0.30056 | 0.30056 | 0.0 | 80.41 Neigh | 0.03241 | 0.03241 | 0.03241 | 0.0 | 8.67 Comm | 0.01176 | 0.01176 | 0.01176 | 0.0 | 3.15 Output | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.01 Modify | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.08 Other | | 0.02871 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 82 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1215764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215764 -523.74231 -523.74231 -419.51288 -293.94332 -98.323197 -866.27214 -523.74231 0 1215800 -523.74566 -523.74566 -205.05286 -400.12302 -70.738343 -144.29723 -523.74566 0 1215900 -523.74609 -523.74609 -5.7788334 7.1559297 -15.190602 -9.3018279 -523.74609 0 1216000 -523.7461 -523.7461 5.2995126 9.4582716 7.5589041 -1.1186379 -523.7461 0 1216100 -523.7461 -523.7461 -0.69537216 -1.9783247 2.3732091 -2.4810009 -523.7461 0 1216200 -523.7461 -523.7461 0.012222043 0.40336596 -0.23878866 -0.12791116 -523.7461 0 1216263 -523.7461 -523.7461 0.00016860314 -0.0018305093 -0.00040555038 0.0027418692 -523.7461 0 Loop time of 0.466076 on 1 procs for 499 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 = -523.7423115 -523.74609992 -523.74609992 Force two-norm initial, final = 0.762473 1.22904e-05 Force max component initial, final = 0.690814 3.03703e-06 Final line search alpha, max atom move = 1 3.03703e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36662 | 0.36662 | 0.36662 | 0.0 | 78.66 Neigh | 0.048975 | 0.048975 | 0.048975 | 0.0 | 10.51 Comm | 0.014966 | 0.014966 | 0.014966 | 0.0 | 3.21 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00037956 | 0.00037956 | 0.00037956 | 0.0 | 0.08 Other | | 0.03506 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 124 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 : 1216263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216263 -523.82277 -523.82277 -475.84922 -143.15146 -236.87916 -1047.517 -523.82277 0 1216300 -523.82739 -523.82739 163.85913 53.951943 323.74888 113.87657 -523.82739 0 1216400 -523.82791 -523.82791 -3.8845736 -6.2285987 -13.654529 8.2294068 -523.82791 0 1216500 -523.82791 -523.82791 -0.063259773 0.35034927 0.16966171 -0.7097903 -523.82791 0 1216600 -523.82791 -523.82791 -0.086096027 -0.16714922 0.099678938 -0.1908178 -523.82791 0 1216623 -523.82791 -523.82791 0.009922478 0.0069914234 0.0092964691 0.013479541 -523.82791 0 Loop time of 0.335243 on 1 procs for 360 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.822768892 -523.827914659 -523.827914659 Force two-norm initial, final = 0.901369 3.86063e-05 Force max component initial, final = 0.834886 1.07426e-05 Final line search alpha, max atom move = 1 1.07426e-05 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26562 | 0.26562 | 0.26562 | 0.0 | 79.23 Neigh | 0.033657 | 0.033657 | 0.033657 | 0.0 | 10.04 Comm | 0.010669 | 0.010669 | 0.010669 | 0.0 | 3.18 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.02 Modify | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.07 Other | | 0.02499 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 86 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1216623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216623 -523.92449 -523.92449 -499.54679 8.9476017 -306.01156 -1201.5764 -523.92449 0 1216700 -523.93069 -523.93069 -12.638508 -1.563873 -12.607185 -23.744466 -523.93069 0 1216800 -523.93078 -523.93078 5.0092634 0.54574612 2.2526209 12.229423 -523.93078 0 1216900 -523.93078 -523.93078 -1.3723034 -3.5516711 0.51464538 -1.0798846 -523.93078 0 1217000 -523.93078 -523.93078 -4.1159154 -5.5902908 -3.7096817 -3.0477737 -523.93078 0 1217100 -523.93078 -523.93078 -0.015228749 0.0093365287 -0.0154858 -0.039536975 -523.93078 0 1217125 -523.93078 -523.93078 -0.00010333846 0.00036156495 -0.00024333125 -0.00042824909 -523.93078 0 Loop time of 0.460212 on 1 procs for 502 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.924490129 -523.930783432 -523.930783432 Force two-norm initial, final = 1.03282 1.2973e-06 Force max component initial, final = 0.957111 3.41102e-07 Final line search alpha, max atom move = 1 3.41102e-07 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36786 | 0.36786 | 0.36786 | 0.0 | 79.93 Neigh | 0.04322 | 0.04322 | 0.04322 | 0.0 | 9.39 Comm | 0.014386 | 0.014386 | 0.014386 | 0.0 | 3.13 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.01 Modify | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.07 Other | | 0.03435 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19559 ave 19559 max 19559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19559 Ave neighs/atom = 168.612 Neighbor list builds = 110 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1217125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217125 -524.04363 -524.04363 -497.17582 116.78503 -281.07062 -1327.2419 -524.04363 0 1217200 -524.05063 -524.05063 89.095858 154.36671 68.955409 43.965461 -524.05063 0 1217300 -524.05079 -524.05079 3.4326574 8.2790874 3.1098789 -1.090994 -524.05079 0 1217400 -524.0508 -524.0508 -1.6435776 -0.45675297 -1.1587441 -3.3152357 -524.0508 0 1217500 -524.0508 -524.0508 -0.024277912 -0.86583965 0.091038821 0.70196709 -524.0508 0 1217600 -524.0508 -524.0508 -0.0040142722 -0.013867435 -0.0049991072 0.0068237253 -524.0508 0 1217691 -524.0508 -524.0508 0.00010029926 0.00093201282 0.00023839658 -0.00086951162 -524.0508 0 Loop time of 0.500828 on 1 procs for 566 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.043629914 -524.05079722 -524.05079722 Force two-norm initial, final = 1.13507 1.03446e-06 Force max component initial, final = 1.0566 7.41448e-07 Final line search alpha, max atom move = 1 7.41448e-07 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41419 | 0.41419 | 0.41419 | 0.0 | 82.70 Neigh | 0.032591 | 0.032591 | 0.032591 | 0.0 | 6.51 Comm | 0.015051 | 0.015051 | 0.015051 | 0.0 | 3.01 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.01 Modify | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.08 Other | | 0.03853 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 83 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 : 1217691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217691 -524.17488 -524.17488 -486.30797 173.05323 -206.32073 -1425.6564 -524.17488 0 1217700 -524.18098 -524.18098 149.41319 167.26928 62.209755 218.76052 -524.18098 0 1217800 -524.18273 -524.18273 14.387316 -11.150411 30.869693 23.442666 -524.18273 0 1217900 -524.18274 -524.18274 -2.7975562 3.7750404 -7.4107153 -4.7569938 -524.18274 0 1218000 -524.18274 -524.18274 0.062229481 0.3616161 0.11894368 -0.29387133 -524.18274 0 1218100 -524.18274 -524.18274 -0.047034016 0.1164442 -0.075424967 -0.18212128 -524.18274 0 1218156 -524.18274 -524.18274 -0.00014417249 -0.0010879497 0.001044882 -0.00038944976 -524.18274 0 Loop time of 0.406111 on 1 procs for 465 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 = -524.17488057 -524.182743281 -524.182743281 Force two-norm initial, final = 1.20985 5.55004e-06 Force max component initial, final = 1.13434 1.22973e-06 Final line search alpha, max atom move = 1 1.22973e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33847 | 0.33847 | 0.33847 | 0.0 | 83.34 Neigh | 0.023318 | 0.023318 | 0.023318 | 0.0 | 5.74 Comm | 0.012131 | 0.012131 | 0.012131 | 0.0 | 2.99 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.09 Other | | 0.03178 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1218156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218156 -524.31312 -524.31312 -552.33172 136.39868 -113.82003 -1679.5738 -524.31312 0 1218200 -524.3223 -524.3223 129.86391 24.627028 152.56803 212.39667 -524.3223 0 1218300 -524.32325 -524.32325 27.488367 16.995311 70.438327 -4.9685376 -524.32325 0 1218400 -524.32329 -524.32329 4.807669 10.107509 6.6653541 -2.3498563 -524.32329 0 1218500 -524.3233 -524.3233 0.81660735 -0.46378515 -1.0614346 3.9750418 -524.3233 0 1218551 -524.3233 -524.3233 -0.07899782 -0.099894911 -0.069126266 -0.067972283 -524.3233 0 Loop time of 0.386184 on 1 procs for 395 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 = -524.313124328 -524.32329513 -524.32329513 Force two-norm initial, final = 1.3986 0.000146858 Force max component initial, final = 1.33571 7.93795e-05 Final line search alpha, max atom move = 1 7.93795e-05 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28667 | 0.28667 | 0.28667 | 0.0 | 74.23 Neigh | 0.058583 | 0.058583 | 0.058583 | 0.0 | 15.17 Comm | 0.013288 | 0.013288 | 0.013288 | 0.0 | 3.44 Output | 5.6505e-05 | 5.6505e-05 | 5.6505e-05 | 0.0 | 0.01 Modify | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.08 Other | | 0.02729 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 154 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 : 1218551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218551 -524.46039 -524.46039 -679.96666 -13.524743 -49.957173 -1976.4181 -524.46039 0 1218600 -524.47222 -524.47222 -24.806738 -159.96756 106.80067 -21.253327 -524.47222 0 1218700 -524.47287 -524.47287 14.468083 3.6978095 33.547366 6.1590739 -524.47287 0 1218800 -524.47289 -524.47289 2.385811 0.93145595 2.9456699 3.2803072 -524.47289 0 1218900 -524.47289 -524.47289 -0.19978585 0.20244293 -0.17524306 -0.62655742 -524.47289 0 1219000 -524.47289 -524.47289 -0.029445953 -0.034002049 -0.027200813 -0.027134998 -524.47289 0 1219058 -524.47289 -524.47289 0.0056378125 0.014821887 0.0061066891 -0.0040151384 -524.47289 0 Loop time of 0.447706 on 1 procs for 507 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.460390881 -524.472891958 -524.472891958 Force two-norm initial, final = 1.6271 1.32202e-05 Force max component initial, final = 1.57083 1.17705e-05 Final line search alpha, max atom move = 1 1.17705e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36774 | 0.36774 | 0.36774 | 0.0 | 82.14 Neigh | 0.031174 | 0.031174 | 0.031174 | 0.0 | 6.96 Comm | 0.013596 | 0.013596 | 0.013596 | 0.0 | 3.04 Output | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.01 Modify | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.09 Other | | 0.03474 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 82 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 : 1219058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219058 -524.61853 -524.61853 -848.7599 -383.80971 -135.7615 -2026.7085 -524.61853 0 1219100 -524.62988 -524.62988 -3.1244989 26.39727 -37.524895 1.7541282 -524.62988 0 1219200 -524.63128 -524.63128 -27.534938 -36.694856 -28.666823 -17.243135 -524.63128 0 1219300 -524.63129 -524.63129 0.77523847 3.589549 2.7347808 -3.9986144 -524.63129 0 1219400 -524.63129 -524.63129 -0.18001409 0.89332197 -1.1092353 -0.32412897 -524.63129 0 1219500 -524.63129 -524.63129 0.12750849 0.13008753 0.0020461618 0.25039176 -524.63129 0 1219555 -524.63129 -524.63129 0.014451496 0.014268557 0.017548432 0.011537498 -524.63129 0 Loop time of 0.44036 on 1 procs for 497 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.618533719 -524.631286873 -524.631286873 Force two-norm initial, final = 1.70211 2.55004e-05 Force max component initial, final = 1.60974 1.39284e-05 Final line search alpha, max atom move = 1 1.39284e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36018 | 0.36018 | 0.36018 | 0.0 | 81.79 Neigh | 0.03148 | 0.03148 | 0.03148 | 0.0 | 7.15 Comm | 0.013652 | 0.013652 | 0.013652 | 0.0 | 3.10 Output | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.01 Modify | 0.00038362 | 0.00038362 | 0.00038362 | 0.0 | 0.09 Other | | 0.03461 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 82 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1219555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219555 -524.77955 -524.77955 -751.4876 -437.14938 -42.753237 -1774.5602 -524.77955 0 1219600 -524.7885 -524.7885 -203.19966 -66.08556 -350.29652 -193.21689 -524.7885 0 1219700 -524.78907 -524.78907 -16.27018 -17.848539 -23.167879 -7.7941222 -524.78907 0 1219800 -524.78908 -524.78908 4.0039606 5.9670162 5.7805217 0.26434396 -524.78908 0 1219900 -524.78908 -524.78908 1.0421839 2.5796236 1.5992235 -1.0522955 -524.78908 0 1220000 -524.78908 -524.78908 0.028573196 -0.01492411 -0.3089791 0.4096228 -524.78908 0 1220055 -524.78908 -524.78908 -0.00028276121 -0.025198922 0.01146339 0.012887248 -524.78908 0 Loop time of 0.452007 on 1 procs for 500 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.779550818 -524.789075542 -524.789075542 Force two-norm initial, final = 1.50911 2.52947e-05 Force max component initial, final = 1.40848 1.99897e-05 Final line search alpha, max atom move = 1 1.99897e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36595 | 0.36595 | 0.36595 | 0.0 | 80.96 Neigh | 0.03632 | 0.03632 | 0.03632 | 0.0 | 8.04 Comm | 0.014132 | 0.014132 | 0.014132 | 0.0 | 3.13 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.01 Modify | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.08 Other | | 0.03518 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19559 ave 19559 max 19559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19559 Ave neighs/atom = 168.612 Neighbor list builds = 94 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1220055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220055 -524.92344 -524.92344 -550.12775 -389.34947 138.67164 -1399.7054 -524.92344 0 1220100 -524.92901 -524.92901 -27.602876 -42.316309 -15.348957 -25.143362 -524.92901 0 1220200 -524.92929 -524.92929 2.3694215 17.795317 16.719315 -27.406367 -524.92929 0 1220300 -524.9293 -524.9293 0.44743236 3.6899956 0.12856715 -2.4762657 -524.9293 0 1220400 -524.9293 -524.9293 -0.12892129 0.5207281 -0.50619153 -0.40130045 -524.9293 0 1220500 -524.9293 -524.9293 -0.0027013203 0.0041646074 -0.0094864514 -0.0027821169 -524.9293 0 1220600 -524.9293 -524.9293 -0.00025889548 0.0012743742 -0.00057499287 -0.0014760677 -524.9293 0 1220694 -524.9293 -524.9293 -2.1046994e-06 -9.5088838e-06 -4.85631e-06 8.0510957e-06 -524.9293 0 Loop time of 0.557785 on 1 procs for 639 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.923444382 -524.929300419 -524.929300419 Force two-norm initial, final = 1.20674 1.24301e-08 Force max component initial, final = 1.11036 7.54071e-09 Final line search alpha, max atom move = 1 7.54071e-09 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46218 | 0.46218 | 0.46218 | 0.0 | 82.86 Neigh | 0.034511 | 0.034511 | 0.034511 | 0.0 | 6.19 Comm | 0.016786 | 0.016786 | 0.016786 | 0.0 | 3.01 Output | 7.3433e-05 | 7.3433e-05 | 7.3433e-05 | 0.0 | 0.01 Modify | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.08 Other | | 0.04379 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 90 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1220694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220694 -525.03478 -525.03478 -363.65014 -399.23884 304.71305 -996.42464 -525.03478 0 1220700 -525.03681 -525.03681 -12.227163 -19.55357 -24.655982 7.5280621 -525.03681 0 1220800 -525.03776 -525.03776 -3.0084545 -3.747391 -6.246555 0.96858268 -525.03776 0 1220900 -525.03776 -525.03776 0.33102448 -0.55628449 1.214071 0.33528694 -525.03776 0 1221000 -525.03776 -525.03776 0.1209269 -0.078664866 0.21279932 0.22864624 -525.03776 0 1221096 -525.03776 -525.03776 0.015811375 0.017046985 0.005955288 0.024431852 -525.03776 0 Loop time of 0.347978 on 1 procs for 402 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.034776015 -525.037763149 -525.037763149 Force two-norm initial, final = 0.91927 4.13184e-05 Force max component initial, final = 0.790163 1.93763e-05 Final line search alpha, max atom move = 1 1.93763e-05 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29129 | 0.29129 | 0.29129 | 0.0 | 83.71 Neigh | 0.01837 | 0.01837 | 0.01837 | 0.0 | 5.28 Comm | 0.010356 | 0.010356 | 0.010356 | 0.0 | 2.98 Output | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.01 Modify | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.09 Other | | 0.02758 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19599 ave 19599 max 19599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19599 Ave neighs/atom = 168.957 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1221096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221096 -525.10525 -525.10525 -209.52437 -459.17428 430.5737 -599.97253 -525.10525 0 1221100 -525.10599 -525.10599 -375.35729 -471.58402 -148.33937 -506.14849 -525.10599 0 1221200 -525.10639 -525.10639 2.3967516 2.2880961 1.9118639 2.990295 -525.10639 0 1221300 -525.10639 -525.10639 -0.36043067 -0.92808013 0.25674028 -0.40995217 -525.10639 0 1221400 -525.10639 -525.10639 0.087543525 0.15215749 0.029994889 0.080478194 -525.10639 0 1221421 -525.10639 -525.10639 -0.00043700203 -4.297518e-05 -0.0010687449 -0.000199286 -525.10639 0 Loop time of 0.286685 on 1 procs for 325 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 = -525.105252866 -525.106390284 -525.106390284 Force two-norm initial, final = 0.706143 3.82013e-06 Force max component initial, final = 0.475674 8.47029e-07 Final line search alpha, max atom move = 1 8.47029e-07 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23538 | 0.23538 | 0.23538 | 0.0 | 82.10 Neigh | 0.019978 | 0.019978 | 0.019978 | 0.0 | 6.97 Comm | 0.0087619 | 0.0087619 | 0.0087619 | 0.0 | 3.06 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.02 Modify | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.08 Other | | 0.02227 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1221421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221421 -525.13322 -525.13322 -80.101238 -523.22979 513.94482 -231.01874 -525.13322 0 1221500 -525.13348 -525.13348 2.1675163 -3.8488569 3.7094682 6.6419376 -525.13348 0 1221600 -525.13348 -525.13348 0.18841614 1.2041616 -0.71741339 0.078500219 -525.13348 0 1221700 -525.13348 -525.13348 0.19174387 1.2340077 -1.2185819 0.5598058 -525.13348 0 1221800 -525.13348 -525.13348 0.003139608 0.0034023148 -0.0074291203 0.01344563 -525.13348 0 1221829 -525.13348 -525.13348 -0.0093557477 -9.0283091e-05 -0.0064956022 -0.021481358 -525.13348 0 Loop time of 0.346877 on 1 procs for 408 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 = -525.133224867 -525.13348414 -525.13348414 Force two-norm initial, final = 0.612444 2.32887e-05 Force max component initial, final = 0.414781 1.70295e-05 Final line search alpha, max atom move = 1 1.70295e-05 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29798 | 0.29798 | 0.29798 | 0.0 | 85.90 Neigh | 0.010945 | 0.010945 | 0.010945 | 0.0 | 3.16 Comm | 0.009846 | 0.009846 | 0.009846 | 0.0 | 2.84 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.08 Other | | 0.02776 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1221829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221829 -525.12278 -525.12278 34.445607 -546.54733 557.43509 92.449055 -525.12278 0 1221900 -525.12292 -525.12292 0.45935573 1.7875185 -0.62641382 0.21696245 -525.12292 0 1222000 -525.12292 -525.12292 0.0022391373 0.0045194025 0.0010378363 0.001160173 -525.12292 0 1222100 -525.12292 -525.12292 9.2048837e-05 -5.7030249e-06 6.4945316e-05 0.00021690422 -525.12292 0 1222200 -525.12292 -525.12292 4.7341583e-09 -5.6901705e-08 -6.8463836e-08 1.3956802e-07 -525.12292 0 1222300 -525.12292 -525.12292 2.3716963e-08 2.8593812e-08 1.5251197e-08 2.7305879e-08 -525.12292 0 1222313 -525.12292 -525.12292 -1.2637328e-08 -1.2308197e-08 -5.2129376e-09 -2.0390851e-08 -525.12292 0 Loop time of 0.399567 on 1 procs for 484 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.122775883 -525.122915382 -525.122915382 Force two-norm initial, final = 0.623613 1.96154e-11 Force max component initial, final = 0.441878 1.61636e-11 Final line search alpha, max atom move = 1 1.61636e-11 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35385 | 0.35385 | 0.35385 | 0.0 | 88.56 Neigh | 0.001559 | 0.001559 | 0.001559 | 0.0 | 0.39 Comm | 0.010908 | 0.010908 | 0.010908 | 0.0 | 2.73 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.08 Other | | 0.03284 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 4 Dangerous builds = 2 All done Total wall time: 0:24:59 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.52401 3.52401 3.52401 Created orthogonal box = (0 0 0) to (4.31601 2.49185 118.006) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.75469 4.9837 6.10377 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 2 1 31 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.376 | 4.376 | 4.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -523.78397 -523.78397 4118.43 -238.18608 -238.18608 12831.662 -523.78397 0 100 -524.46936 -524.46936 -41.193102 -60.314928 79.63843 -142.90281 -524.46936 0 200 -524.47785 -524.47785 -63.134269 18.278135 -322.93745 115.25651 -524.47785 0 300 -524.48018 -524.48018 7.7414745 -8.6186416 3.6075335 28.235532 -524.48018 0 400 -524.48033 -524.48033 1.8838059 -17.573668 3.0867195 20.138366 -524.48033 0 500 -524.48043 -524.48043 33.916588 40.317949 12.962505 48.469312 -524.48043 0 600 -524.57899 -524.57899 -697.81371 -1366.2663 -452.69086 -274.48399 -524.57899 0 700 -524.94846 -524.94846 233.16954 -358.15217 31.435219 1026.2256 -524.94846 0 800 -525.03845 -525.03845 13.666153 -354.13079 605.00802 -209.87877 -525.03845 0 900 -525.06395 -525.06395 -582.75895 -826.17819 97.844466 -1019.9431 -525.06395 0 1000 -525.08548 -525.08548 -16.502142 25.075383 51.822689 -126.4045 -525.08548 0 1100 -525.09041 -525.09041 -57.01062 56.568773 -181.46387 -46.136761 -525.09041 0 1200 -525.10271 -525.10271 7.4557128 -107.98184 139.43544 -9.086459 -525.10271 0 1300 -525.10464 -525.10464 3.4689583 -30.848905 28.722106 12.533674 -525.10464 0 1400 -525.10472 -525.10472 10.341481 9.3200161 8.5815239 13.122905 -525.10472 0 1500 -525.10477 -525.10477 0.048236273 -0.034958986 0.6240997 -0.44443189 -525.10477 0 1600 -525.1048 -525.1048 1.576771 5.9724074 0.37138849 -1.613483 -525.1048 0 1700 -525.1048 -525.1048 1.8879934 1.6439009 1.5750917 2.4449874 -525.1048 0 1800 -525.1048 -525.1048 -0.035680912 -0.088943742 -0.089098409 0.070999416 -525.1048 0 1900 -525.1048 -525.1048 0.0038293562 0.05533864 0.0066526585 -0.05050323 -525.1048 0 2000 -525.1048 -525.1048 -0.12337936 0.003957638 -0.13560312 -0.23849261 -525.1048 0 2100 -525.1048 -525.1048 0.0023923691 -0.018504025 -0.026456 0.052137132 -525.1048 0 2200 -525.1048 -525.1048 0.0063294004 0.008712856 0.0056226496 0.0046526956 -525.1048 0 2300 -525.1048 -525.1048 1.6306959e-05 0.00052554123 3.3538486e-05 -0.00051015884 -525.1048 0 2307 -525.1048 -525.1048 3.5974975e-05 -0.00079689051 -0.00025866187 0.0011634773 -525.1048 0 Loop time of 2.19705 on 1 procs for 2307 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.783969739 -525.104799138 -525.104799138 Force two-norm initial, final = 11.3142 2.75528e-06 Force max component initial, final = 10.1644 9.21364e-07 Final line search alpha, max atom move = 1 9.21364e-07 Iterations, force evaluations = 2307 4612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.628 | 1.628 | 1.628 | 0.0 | 74.10 Neigh | 0.32879 | 0.32879 | 0.32879 | 0.0 | 14.96 Comm | 0.077715 | 0.077715 | 0.077715 | 0.0 | 3.54 Output | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1622 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4315 ave 4315 max 4315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19611 ave 19611 max 19611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19611 Ave neighs/atom = 169.06 Neighbor list builds = 845 Dangerous builds = 477 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2307 -523.90941 -523.90941 3391.433 4735.3247 -4586.8129 10025.787 -523.90941 0 2400 -524.37329 -524.37329 -158.47261 31.670888 -221.8994 -285.18931 -524.37329 0 2500 -524.37975 -524.37975 659.94882 1262.2381 352.86908 364.73924 -524.37975 0 2600 -524.89513 -524.89513 1378.0021 -963.83127 4776.4821 321.35558 -524.89513 0 2700 -525.06365 -525.06365 -337.25931 553.91508 118.45801 -1684.151 -525.06365 0 2800 -525.09901 -525.09901 -180.83373 592.42744 -1086.2721 -48.656546 -525.09901 0 2900 -525.11672 -525.11672 -138.65439 -136.90803 -79.99627 -199.05888 -525.11672 0 3000 -525.12679 -525.12679 701.68265 687.80991 388.49733 1028.7407 -525.12679 0 3100 -525.13249 -525.13249 -25.297984 -98.10848 33.199535 -10.985006 -525.13249 0 3200 -525.13341 -525.13341 -14.16602 130.68439 -37.263886 -135.91857 -525.13341 0 3300 -525.13407 -525.13407 -1.9535633 -6.1815719 1.3030079 -0.98212605 -525.13407 0 3400 -525.13412 -525.13412 -44.295753 -45.275935 -56.947631 -30.663694 -525.13412 0 3500 -525.13415 -525.13415 3.5333025 3.1482809 4.1908957 3.2607309 -525.13415 0 3600 -525.13416 -525.13416 0.92858115 0.84711005 0.27898288 1.6596505 -525.13416 0 3700 -525.13417 -525.13417 -0.40636798 0.41167919 -0.89882619 -0.73195693 -525.13417 0 3800 -525.13418 -525.13418 1.9443759 1.0742522 5.7882961 -1.0294206 -525.13418 0 3900 -525.13418 -525.13418 -0.55340464 -0.59572138 -0.36134162 -0.70315092 -525.13418 0 4000 -525.13418 -525.13418 -0.89829734 -0.6398074 -3.7597816 1.7046969 -525.13418 0 4100 -525.13418 -525.13418 -1.1129842 -1.7464818 0.36808432 -1.9605552 -525.13418 0 4200 -525.13418 -525.13418 -0.1237478 -0.068580198 -0.093312738 -0.20935046 -525.13418 0 4300 -525.13418 -525.13418 -0.031292018 -0.047127678 -0.036908294 -0.009840082 -525.13418 0 4400 -525.13418 -525.13418 -0.0074877441 -0.0093314472 -0.0080418285 -0.0050899565 -525.13418 0 4416 -525.13418 -525.13418 6.9601587e-06 7.280782e-05 -2.5120738e-06 -4.9415271e-05 -525.13418 0 Loop time of 2.03998 on 1 procs for 2109 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.909405081 -525.134177713 -525.134177713 Force two-norm initial, final = 10.3309 2.70654e-06 Force max component initial, final = 7.94787 4.88124e-07 Final line search alpha, max atom move = 1 4.88124e-07 Iterations, force evaluations = 2109 4215 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.553 | 1.553 | 1.553 | 0.0 | 76.13 Neigh | 0.27068 | 0.27068 | 0.27068 | 0.0 | 13.27 Comm | 0.068588 | 0.068588 | 0.068588 | 0.0 | 3.36 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1474 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 685 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 : 4416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4416 -525.13369 -525.13369 1.5025136 -89.949082 90.277554 4.1790692 -525.13369 0 4500 -525.13369 -525.13369 -0.22724894 -0.073932267 -0.36319138 -0.24462317 -525.13369 0 4600 -525.13369 -525.13369 -0.027073438 -0.018773359 -0.021406607 -0.041040349 -525.13369 0 4632 -525.13369 -525.13369 -0.024403496 -0.013835064 -0.035724213 -0.023651211 -525.13369 0 Loop time of 0.183818 on 1 procs for 216 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.133690092 -525.133693221 -525.133693221 Force two-norm initial, final = 0.101081 4.33265e-05 Force max component initial, final = 0.0715628 2.83173e-05 Final line search alpha, max atom move = 1 2.83173e-05 Iterations, force evaluations = 216 432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16391 | 0.16391 | 0.16391 | 0.0 | 89.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0049012 | 0.0049012 | 0.0049012 | 0.0 | 2.67 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.01 Modify | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.10 Other | | 0.0148 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4632 -525.13226 -525.13226 4.4327835 -89.88423 90.909552 12.273029 -525.13226 0 4700 -525.13226 -525.13226 0.78244122 1.2525212 0.70775974 0.38704277 -525.13226 0 4800 -525.13226 -525.13226 -0.0063218298 -0.16822878 0.13095253 0.018310755 -525.13226 0 4900 -525.13226 -525.13226 0.0020938108 -0.031793749 -0.014250819 0.052326001 -525.13226 0 5000 -525.13226 -525.13226 0.0027680586 0.0042422598 0.00096892304 0.0030929929 -525.13226 0 5100 -525.13226 -525.13226 6.7536485e-07 1.7675561e-06 1.9700557e-06 -1.7115172e-06 -525.13226 0 5141 -525.13226 -525.13226 2.6794078e-06 5.1713763e-06 -1.3157241e-08 2.8800045e-06 -525.13226 0 Loop time of 0.432329 on 1 procs for 509 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.132258364 -525.132261897 -525.132261897 Force two-norm initial, final = 0.101855 4.72957e-09 Force max component initial, final = 0.0720638 4.09953e-09 Final line search alpha, max atom move = 1 4.09953e-09 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38557 | 0.38557 | 0.38557 | 0.0 | 89.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011436 | 0.011436 | 0.011436 | 0.0 | 2.65 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.01 Modify | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.09 Other | | 0.03489 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5141 -525.12991 -525.12991 7.3928417 -89.449077 91.46668 20.160922 -525.12991 0 5200 -525.12992 -525.12992 0.083111854 0.0086529673 -0.30697901 0.5476616 -525.12992 0 5300 -525.12992 -525.12992 0.0025078502 0.0016190777 -0.0016511536 0.0075556263 -525.12992 0 5326 -525.12992 -525.12992 0.00045526174 7.7879662e-05 -0.00041997374 0.0017078793 -525.12992 0 Loop time of 0.16059 on 1 procs for 185 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.129914652 -525.129918925 -525.129918925 Force two-norm initial, final = 0.102796 2.16993e-06 Force max component initial, final = 0.0725056 1.35383e-06 Final line search alpha, max atom move = 1 1.35383e-06 Iterations, force evaluations = 185 370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14235 | 0.14235 | 0.14235 | 0.0 | 88.64 Neigh | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.51 Comm | 0.0042589 | 0.0042589 | 0.0042589 | 0.0 | 2.65 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.02 Modify | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.10 Other | | 0.01297 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5326 -525.1267 -525.1267 10.316329 -88.662166 91.8452 27.765954 -525.1267 0 5400 -525.1267 -525.1267 1.0836525 1.0660389 0.98215904 1.2027594 -525.1267 0 5500 -525.1267 -525.1267 0.38159504 0.1560535 0.51995242 0.4687792 -525.1267 0 5600 -525.1267 -525.1267 0.24601137 0.40665393 0.11922762 0.21215255 -525.1267 0 5700 -525.1267 -525.1267 -0.02495522 -0.026431634 -0.026430161 -0.022003866 -525.1267 0 5747 -525.1267 -525.1267 0.0010150068 0.004382771 0.0029869482 -0.0043246989 -525.1267 0 Loop time of 0.358284 on 1 procs for 421 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 = -525.126696659 -525.126701966 -525.126701966 Force two-norm initial, final = 0.103805 5.46625e-06 Force max component initial, final = 0.0728059 3.47441e-06 Final line search alpha, max atom move = 1 3.47441e-06 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31964 | 0.31964 | 0.31964 | 0.0 | 89.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094769 | 0.0094769 | 0.0094769 | 0.0 | 2.65 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.09 Other | | 0.0288 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5747 -525.12264 -525.12264 13.236171 -87.480936 92.090013 35.099435 -525.12264 0 5800 -525.12265 -525.12265 -1.9627921 -2.4822005 -3.7531279 0.34695212 -525.12265 0 5900 -525.12265 -525.12265 -0.15647753 -0.33916493 0.012707812 -0.14297546 -525.12265 0 6000 -525.12265 -525.12265 -0.015336459 -0.0042171082 -0.016224876 -0.025567393 -525.12265 0 6100 -525.12265 -525.12265 -0.0011993184 0.037230684 -0.085216955 0.044388317 -525.12265 0 6145 -525.12265 -525.12265 0.00048380842 0.0017409821 -0.00090991326 0.00062035641 -525.12265 0 Loop time of 0.338756 on 1 procs for 398 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 = -525.12264439 -525.122650987 -525.122650987 Force two-norm initial, final = 0.104847 1.96361e-06 Force max component initial, final = 0.0730004 1.38016e-06 Final line search alpha, max atom move = 1 1.38016e-06 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30214 | 0.30214 | 0.30214 | 0.0 | 89.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0088737 | 0.0088737 | 0.0088737 | 0.0 | 2.62 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.09 Other | | 0.02738 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6145 -525.1178 -525.1178 16.160409 -85.894961 92.197015 42.179172 -525.1178 0 6200 -525.11781 -525.11781 -0.43670473 -0.61616965 -0.30373069 -0.39021385 -525.11781 0 6300 -525.11781 -525.11781 -0.00028043182 0.0024321939 -0.00050319826 -0.0027702911 -525.11781 0 6364 -525.11781 -525.11781 -0.00025242531 -0.0049913133 0.0011722713 0.0030617661 -525.11781 0 Loop time of 0.187371 on 1 procs for 219 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 = -525.117799988 -525.117808099 -525.117808099 Force two-norm initial, final = 0.105886 4.85753e-06 Force max component initial, final = 0.0730858 3.95689e-06 Final line search alpha, max atom move = 1 3.95689e-06 Iterations, force evaluations = 219 438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16634 | 0.16634 | 0.16634 | 0.0 | 88.78 Neigh | 0.0008111 | 0.0008111 | 0.0008111 | 0.0 | 0.43 Comm | 0.0049727 | 0.0049727 | 0.0049727 | 0.0 | 2.65 Output | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.01 Modify | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.09 Other | | 0.01505 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 6364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6364 -525.11221 -525.11221 19.09997 -83.877287 92.184214 48.992982 -525.11221 0 6400 -525.11222 -525.11222 -0.72678164 0.26063679 -1.2095302 -1.2314515 -525.11222 0 6500 -525.11222 -525.11222 0.035798027 0.35193094 -0.07159226 -0.17294459 -525.11222 0 6600 -525.11222 -525.11222 0.033772277 0.043590426 0.068679509 -0.010953103 -525.11222 0 6700 -525.11222 -525.11222 0.00091769273 -0.0036810207 -0.00069516558 0.0071292645 -525.11222 0 6800 -525.11222 -525.11222 -2.7688041e-08 4.7316368e-07 -1.6254112e-07 -3.9368668e-07 -525.11222 0 6836 -525.11222 -525.11222 9.8771802e-08 3.9893677e-08 1.2572442e-07 1.3069731e-07 -525.11222 0 Loop time of 0.402253 on 1 procs for 472 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 = -525.112207591 -525.112217403 -525.112217403 Force two-norm initial, final = 0.106891 1.4943e-10 Force max component initial, final = 0.0730763 1.03606e-10 Final line search alpha, max atom move = 1 1.03606e-10 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35885 | 0.35885 | 0.35885 | 0.0 | 89.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010609 | 0.010609 | 0.010609 | 0.0 | 2.64 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00037861 | 0.00037861 | 0.00037861 | 0.0 | 0.09 Other | | 0.03235 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6836 -525.10591 -525.10591 22.064314 -81.390005 92.048172 55.534774 -525.10591 0 6900 -525.10592 -525.10592 -1.19629 -6.0481136 -0.64492571 3.1041693 -525.10592 0 7000 -525.10592 -525.10592 7.7881142e-05 -0.00077779965 -0.0014374513 0.0024488943 -525.10592 0 7100 -525.10592 -525.10592 -0.00018561396 -0.00019484145 -0.00016997728 -0.00019202315 -525.10592 0 7112 -525.10592 -525.10592 -9.111904e-05 -0.00027281346 0.0001373426 -0.00013788626 -525.10592 0 Loop time of 0.235901 on 1 procs for 276 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.105913169 -525.105924838 -525.105924838 Force two-norm initial, final = 0.107821 2.85095e-07 Force max component initial, final = 0.0729692 2.16279e-07 Final line search alpha, max atom move = 1 2.16279e-07 Iterations, force evaluations = 276 552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20965 | 0.20965 | 0.20965 | 0.0 | 88.87 Neigh | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.35 Comm | 0.0062826 | 0.0062826 | 0.0062826 | 0.0 | 2.66 Output | 3.767e-05 | 3.767e-05 | 3.767e-05 | 0.0 | 0.02 Modify | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.10 Other | | 0.01889 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 7112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7112 -525.09896 -525.09896 25.064658 -78.428182 91.801251 61.820906 -525.09896 0 7200 -525.09898 -525.09898 -1.4418709 -2.4134123 -1.8172067 -0.094993823 -525.09898 0 7300 -525.09898 -525.09898 -0.14864475 -0.15753881 0.11409149 -0.40248692 -525.09898 0 7400 -525.09898 -525.09898 -0.070936536 -0.015666321 -0.068636546 -0.12850674 -525.09898 0 7500 -525.09898 -525.09898 -8.0869698e-05 -0.00023509853 0.0012058249 -0.0012133355 -525.09898 0 7590 -525.09898 -525.09898 -1.7146257e-06 -6.4141479e-06 -8.7224965e-06 9.9927672e-06 -525.09898 0 Loop time of 0.40937 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 = -525.098964392 -525.098978047 -525.098978047 Force two-norm initial, final = 0.108674 1.23129e-08 Force max component initial, final = 0.0727743 7.92161e-09 Final line search alpha, max atom move = 1 7.92161e-09 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36271 | 0.36271 | 0.36271 | 0.0 | 88.60 Neigh | 0.002372 | 0.002372 | 0.002372 | 0.0 | 0.58 Comm | 0.010956 | 0.010956 | 0.010956 | 0.0 | 2.68 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Modify | 0.00039339 | 0.00039339 | 0.00039339 | 0.0 | 0.10 Other | | 0.03289 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 7590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7590 -525.09141 -525.09141 28.110627 -74.963525 91.446986 67.848421 -525.09141 0 7600 -525.09142 -525.09142 14.310819 30.76739 31.877332 -19.712264 -525.09142 0 7700 -525.09143 -525.09143 0.3447567 -1.0630628 1.0438181 1.0535148 -525.09143 0 7800 -525.09143 -525.09143 -0.12748404 1.0660946 -0.46405768 -0.984489 -525.09143 0 7900 -525.09143 -525.09143 -0.014271503 -0.17612819 0.0075618458 0.12575184 -525.09143 0 7951 -525.09143 -525.09143 -0.013095703 0.058211038 -0.053952071 -0.043546075 -525.09143 0 Loop time of 0.309575 on 1 procs for 361 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 = -525.091410497 -525.091426238 -525.091426238 Force two-norm initial, final = 0.109434 0.00010251 Force max component initial, final = 0.0724945 4.61493e-05 Final line search alpha, max atom move = 1 4.61493e-05 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27386 | 0.27386 | 0.27386 | 0.0 | 88.46 Neigh | 0.0023882 | 0.0023882 | 0.0023882 | 0.0 | 0.77 Comm | 0.0082335 | 0.0082335 | 0.0082335 | 0.0 | 2.66 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.02 Modify | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.09 Other | | 0.02476 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 7951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7951 -525.0833 -525.0833 31.198749 -70.918841 90.937591 73.577499 -525.0833 0 8000 -525.08332 -525.08332 -1.1746826 0.71305541 -0.43541647 -3.8016867 -525.08332 0 8100 -525.08332 -525.08332 -0.32587984 1.2391708 -1.2863453 -0.93046509 -525.08332 0 8200 -525.08332 -525.08332 1.0878443 1.323522 0.59265478 1.3473561 -525.08332 0 8300 -525.08332 -525.08332 -0.094482678 -0.39765107 -0.003613383 0.11781642 -525.08332 0 8363 -525.08332 -525.08332 0.03821006 0.015782268 0.039143925 0.059703986 -525.08332 0 Loop time of 0.350752 on 1 procs for 412 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 = -525.083302173 -525.08332007 -525.08332007 Force two-norm initial, final = 0.110031 5.8939e-05 Force max component initial, final = 0.0720918 4.73308e-05 Final line search alpha, max atom move = 1 4.73308e-05 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31048 | 0.31048 | 0.31048 | 0.0 | 88.52 Neigh | 0.002389 | 0.002389 | 0.002389 | 0.0 | 0.68 Comm | 0.0094147 | 0.0094147 | 0.0094147 | 0.0 | 2.68 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.09 Other | | 0.0281 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 8363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8363 -525.07469 -525.07469 34.41913 -66.433156 90.482216 79.208329 -525.07469 0 8400 -525.07471 -525.07471 0.37897629 0.95297355 -1.3652047 1.5491601 -525.07471 0 8500 -525.07471 -525.07471 -0.41909755 -0.72113943 -0.38608034 -0.15007288 -525.07471 0 8600 -525.07471 -525.07471 -0.12152453 -0.74295318 -0.20091062 0.5792902 -525.07471 0 8700 -525.07471 -525.07471 0.086160656 0.016872352 0.11904823 0.12256138 -525.07471 0 8748 -525.07471 -525.07471 0.00080628438 -0.00061371086 0.0034252532 -0.00039268917 -525.07471 0 Loop time of 0.327129 on 1 procs for 385 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 = -525.07469141 -525.074711529 -525.074711529 Force two-norm initial, final = 0.110727 1.26262e-05 Force max component initial, final = 0.071732 2.71542e-06 Final line search alpha, max atom move = 1 2.71542e-06 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28938 | 0.28938 | 0.28938 | 0.0 | 88.46 Neigh | 0.0023508 | 0.0023508 | 0.0023508 | 0.0 | 0.72 Comm | 0.0087993 | 0.0087993 | 0.0087993 | 0.0 | 2.69 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Modify | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.08 Other | | 0.02629 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8748 -525.06563 -525.06563 37.626134 -61.362149 89.80929 84.431259 -525.06563 0 8800 -525.06565 -525.06565 2.8579008 0.97449841 4.4533604 3.1458435 -525.06565 0 8900 -525.06565 -525.06565 0.44634757 -0.026311679 0.94201524 0.42333916 -525.06565 0 9000 -525.06565 -525.06565 0.04352558 0.048952296 0.030433344 0.0511911 -525.06565 0 9004 -525.06565 -525.06565 0.021097669 0.022553757 0.0069445269 0.033794724 -525.06565 0 Loop time of 0.224706 on 1 procs for 256 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.065631451 -525.065653825 -525.065653825 Force two-norm initial, final = 0.111206 6.83405e-05 Force max component initial, final = 0.0711999 2.6792e-05 Final line search alpha, max atom move = 1 2.6792e-05 Iterations, force evaluations = 256 512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19387 | 0.19387 | 0.19387 | 0.0 | 86.28 Neigh | 0.0066555 | 0.0066555 | 0.0066555 | 0.0 | 2.96 Comm | 0.0062423 | 0.0062423 | 0.0062423 | 0.0 | 2.78 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.02 Modify | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.09 Other | | 0.01771 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9004 -525.05618 -525.05618 40.979057 -55.673656 89.094504 89.516323 -525.05618 0 9100 -525.0562 -525.0562 0.12654281 0.65600412 -0.63270707 0.35633138 -525.0562 0 9200 -525.0562 -525.0562 0.015668594 -0.016641329 0.022009347 0.041637765 -525.0562 0 9300 -525.0562 -525.0562 0.008906376 0.010292982 0.0036390732 0.012787073 -525.0562 0 9375 -525.0562 -525.0562 0.00065426899 0.00086653914 0.00028734963 0.00080891821 -525.0562 0 Loop time of 0.31696 on 1 procs for 371 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.056176729 -525.056201292 -525.056201292 Force two-norm initial, final = 0.111694 1.01646e-06 Force max component initial, final = 0.0709691 6.87036e-07 Final line search alpha, max atom move = 1 6.87036e-07 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27862 | 0.27862 | 0.27862 | 0.0 | 87.90 Neigh | 0.0038877 | 0.0038877 | 0.0038877 | 0.0 | 1.23 Comm | 0.0085669 | 0.0085669 | 0.0085669 | 0.0 | 2.70 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.02 Modify | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.09 Other | | 0.02556 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 9375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9375 -525.04638 -525.04638 44.383359 -49.448299 88.294769 94.303608 -525.04638 0 9400 -525.04641 -525.04641 4.1541293 -4.9965254 3.8713155 13.587598 -525.04641 0 9500 -525.04641 -525.04641 -0.048337491 0.13712744 -0.23663419 -0.045505722 -525.04641 0 9600 -525.04641 -525.04641 -0.027333613 -0.029546691 -0.03174234 -0.020711807 -525.04641 0 9631 -525.04641 -525.04641 0.0007531047 0.003255525 0.0042878913 -0.0052841022 -525.04641 0 Loop time of 0.221781 on 1 procs for 256 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.046382314 -525.046409269 -525.046409269 Force two-norm initial, final = 0.112168 6.15826e-06 Force max component initial, final = 0.0747663 4.18936e-06 Final line search alpha, max atom move = 1 4.18936e-06 Iterations, force evaluations = 256 512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19231 | 0.19231 | 0.19231 | 0.0 | 86.71 Neigh | 0.0055764 | 0.0055764 | 0.0055764 | 0.0 | 2.51 Comm | 0.0061524 | 0.0061524 | 0.0061524 | 0.0 | 2.77 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.02 Modify | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.09 Other | | 0.01751 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 9631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9631 -525.0363 -525.0363 47.907943 -42.605643 87.433822 98.89565 -525.0363 0 9700 -525.03633 -525.03633 0.84828834 0.83050485 0.31061404 1.4037461 -525.03633 0 9800 -525.03633 -525.03633 -0.48499942 -0.71973224 -0.0084227681 -0.72684324 -525.03633 0 9900 -525.03633 -525.03633 -0.038834334 -0.10535766 0.02800136 -0.0391467 -525.03633 0 10000 -525.03633 -525.03633 0.0052899008 0.016774383 -0.0078929577 0.0069882766 -525.03633 0 10100 -525.03633 -525.03633 -1.7187713e-06 -3.3721123e-06 -2.4275215e-06 6.4331977e-07 -525.03633 0 10169 -525.03633 -525.03633 2.4359687e-07 5.6298472e-07 2.7655034e-07 -1.0874446e-07 -525.03633 0 Loop time of 0.459437 on 1 procs for 538 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.036304767 -525.036334011 -525.036334011 Force two-norm initial, final = 0.112693 1.41603e-09 Force max component initial, final = 0.0784089 4.46384e-10 Final line search alpha, max atom move = 1 4.46384e-10 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40557 | 0.40557 | 0.40557 | 0.0 | 88.27 Neigh | 0.003979 | 0.003979 | 0.003979 | 0.0 | 0.87 Comm | 0.012268 | 0.012268 | 0.012268 | 0.0 | 2.67 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.01 Modify | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 0.09 Other | | 0.03715 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 10169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10169 -525.026 -525.026 51.534786 -35.178827 86.499304 103.28388 -525.026 0 10200 -525.02603 -525.02603 26.331022 19.408251 27.800955 31.78386 -525.02603 0 10300 -525.02603 -525.02603 -0.52682542 -0.9391693 -0.84412214 0.20281519 -525.02603 0 10400 -525.02603 -525.02603 -0.1830179 -0.2802339 -0.69615885 0.42733906 -525.02603 0 10500 -525.02603 -525.02603 -0.07861343 -0.10979009 0.22866518 -0.35471537 -525.02603 0 10569 -525.02603 -525.02603 -0.0032187059 -0.0041327066 -0.0046209328 -0.0009024784 -525.02603 0 Loop time of 0.343877 on 1 procs for 400 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.026001041 -525.026032562 -525.026032562 Force two-norm initial, final = 0.113325 2.0247e-05 Force max component initial, final = 0.0818904 4.55611e-06 Final line search alpha, max atom move = 1 4.55611e-06 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30061 | 0.30061 | 0.30061 | 0.0 | 87.42 Neigh | 0.0056105 | 0.0056105 | 0.0056105 | 0.0 | 1.63 Comm | 0.009557 | 0.009557 | 0.009557 | 0.0 | 2.78 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Modify | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.08 Other | | 0.02777 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 10569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10569 -525.01553 -525.01553 55.260773 -27.173535 85.502721 107.45313 -525.01553 0 10600 -525.01556 -525.01556 -12.58857 -19.567381 -6.02923 -12.1691 -525.01556 0 10700 -525.01556 -525.01556 0.33122219 -0.39280572 -1.9103951 3.2968674 -525.01556 0 10800 -525.01556 -525.01556 -0.9510101 -0.67892718 -0.37124101 -1.8028621 -525.01556 0 10900 -525.01556 -525.01556 -0.472688 -0.40361128 -0.8153762 -0.19907653 -525.01556 0 11000 -525.01556 -525.01556 0.014737242 -0.010573701 0.0047888157 0.049996611 -525.01556 0 11026 -525.01556 -525.01556 0.016030996 -0.01632636 0.022621306 0.041798043 -525.01556 0 Loop time of 0.39088 on 1 procs for 457 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 = -525.015528831 -525.015562625 -525.015562625 Force two-norm initial, final = 0.114115 4.01309e-05 Force max component initial, final = 0.0851986 3.31413e-05 Final line search alpha, max atom move = 1 3.31413e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3433 | 0.3433 | 0.3433 | 0.0 | 87.83 Neigh | 0.0047946 | 0.0047946 | 0.0047946 | 0.0 | 1.23 Comm | 0.010682 | 0.010682 | 0.010682 | 0.0 | 2.73 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.02 Modify | 0.00033951 | 0.00033951 | 0.00033951 | 0.0 | 0.09 Other | | 0.0317 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 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 : 11026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11026 -525.00495 -525.00495 59.101548 -18.623803 84.47736 111.45109 -525.00495 0 11100 -525.00498 -525.00498 -0.73247158 -0.43692394 -1.1925192 -0.5679716 -525.00498 0 11200 -525.00498 -525.00498 0.18373114 -0.26867749 0.70795493 0.11191599 -525.00498 0 11296 -525.00498 -525.00498 -0.0056333128 0.018527134 -0.023751114 -0.011675958 -525.00498 0 Loop time of 0.235427 on 1 procs for 270 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.004946367 -525.004982391 -525.004982391 Force two-norm initial, final = 0.115166 3.51049e-05 Force max component initial, final = 0.0883713 1.88329e-05 Final line search alpha, max atom move = 1 1.88329e-05 Iterations, force evaluations = 270 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20337 | 0.20337 | 0.20337 | 0.0 | 86.38 Neigh | 0.0063846 | 0.0063846 | 0.0063846 | 0.0 | 2.71 Comm | 0.006639 | 0.006639 | 0.006639 | 0.0 | 2.82 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.01 Modify | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.09 Other | | 0.0188 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19566 ave 19566 max 19566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19566 Ave neighs/atom = 168.672 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11296 -524.99431 -524.99431 62.979476 -9.5177624 83.319504 115.13669 -524.99431 0 11300 -524.99432 -524.99432 -59.646266 -130.22916 -114.86003 66.150385 -524.99432 0 11400 -524.99435 -524.99435 -0.23331929 -0.3302379 -0.19719759 -0.17252239 -524.99435 0 11500 -524.99435 -524.99435 -0.023193465 -0.043012514 0.01138412 -0.037952 -524.99435 0 11600 -524.99435 -524.99435 -0.047410783 0.059168246 -0.18292241 -0.018478184 -524.99435 0 11700 -524.99435 -524.99435 -0.0059273991 -0.0059891636 -0.0057157702 -0.0060772636 -524.99435 0 11702 -524.99435 -524.99435 -0.0017977996 -0.0035739695 -0.0033138368 0.0014944075 -524.99435 0 Loop time of 0.347553 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 = -524.994312154 -524.994350344 -524.994350344 Force two-norm initial, final = 0.116401 7.83628e-06 Force max component initial, final = 0.0912968 2.83409e-06 Final line search alpha, max atom move = 1 2.83409e-06 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30475 | 0.30475 | 0.30475 | 0.0 | 87.69 Neigh | 0.0047846 | 0.0047846 | 0.0047846 | 0.0 | 1.38 Comm | 0.0094323 | 0.0094323 | 0.0094323 | 0.0 | 2.71 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.09 Other | | 0.0282 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19566 ave 19566 max 19566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19566 Ave neighs/atom = 168.672 Neighbor list builds = 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 : 11702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11702 -524.98368 -524.98368 66.935838 -0.027733401 82.168444 118.6668 -524.98368 0 11800 -524.98372 -524.98372 1.3365404 0.73988601 -0.30079249 3.5705278 -524.98372 0 11900 -524.98372 -524.98372 0.18496766 1.0235052 0.30134702 -0.76994925 -524.98372 0 12000 -524.98372 -524.98372 0.030532874 -0.021649963 0.2098189 -0.096570316 -524.98372 0 12100 -524.98372 -524.98372 -0.0070315986 -0.0090292804 -0.020930614 0.0088650989 -524.98372 0 12200 -524.98372 -524.98372 -3.0343546e-05 -4.3681738e-05 -2.3235151e-05 -2.4113749e-05 -524.98372 0 12296 -524.98372 -524.98372 -7.5504683e-09 -1.1828547e-08 5.2836735e-08 -6.3659593e-08 -524.98372 0 Loop time of 0.506949 on 1 procs for 594 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.983684648 -524.983724987 -524.983724987 Force two-norm initial, final = 0.118038 6.80786e-11 Force max component initial, final = 0.0940995 5.04806e-11 Final line search alpha, max atom move = 1 5.04806e-11 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44565 | 0.44565 | 0.44565 | 0.0 | 87.91 Neigh | 0.0056043 | 0.0056043 | 0.0056043 | 0.0 | 1.11 Comm | 0.013904 | 0.013904 | 0.013904 | 0.0 | 2.74 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.09 Other | | 0.04129 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19566 ave 19566 max 19566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19566 Ave neighs/atom = 168.672 Neighbor list builds = 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 : 12296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12296 -524.97312 -524.97312 70.903658 9.8317084 80.935764 121.9435 -524.97312 0 12300 -524.97314 -524.97314 -63.855894 -127.43425 -145.7387 81.605269 -524.97314 0 12400 -524.97316 -524.97316 -1.3868439 3.204348 0.34591807 -7.7107977 -524.97316 0 12500 -524.97316 -524.97316 0.76487588 -0.29515399 0.93962594 1.6501557 -524.97316 0 12600 -524.97316 -524.97316 0.094158839 0.63644837 -0.50334539 0.14937354 -524.97316 0 12700 -524.97316 -524.97316 -0.084482462 -0.075794309 -0.076920421 -0.10073265 -524.97316 0 12800 -524.97316 -524.97316 -0.022418592 -0.026657374 -0.030916282 -0.0096821207 -524.97316 0 12900 -524.97316 -524.97316 -0.0027937087 -0.0039835747 -0.0015776407 -0.0028199108 -524.97316 0 12955 -524.97316 -524.97316 0.0034106926 0.0025450735 0.0025905887 0.0050964156 -524.97316 0 Loop time of 0.562441 on 1 procs for 659 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 = -524.973122094 -524.973164503 -524.973164503 Force two-norm initial, final = 0.120005 6.66925e-06 Force max component initial, final = 0.0967016 4.04151e-06 Final line search alpha, max atom move = 1 4.04151e-06 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49442 | 0.49442 | 0.49442 | 0.0 | 87.91 Neigh | 0.0064087 | 0.0064087 | 0.0064087 | 0.0 | 1.14 Comm | 0.015215 | 0.015215 | 0.015215 | 0.0 | 2.71 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.09 Other | | 0.0458 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19566 ave 19566 max 19566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19566 Ave neighs/atom = 168.672 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12955 -524.96268 -524.96268 74.829821 19.896634 79.629762 124.96307 -524.96268 0 13000 -524.96272 -524.96272 1.8343557 7.1614054 3.1820985 -4.8404366 -524.96272 0 13100 -524.96273 -524.96273 1.4139188 1.853372 1.9878953 0.40048923 -524.96273 0 13200 -524.96273 -524.96273 0.03133794 -0.93880457 1.3949537 -0.36213529 -524.96273 0 13300 -524.96273 -524.96273 0.081773523 0.058684266 -0.35171283 0.53834913 -524.96273 0 13350 -524.96273 -524.96273 0.01016397 -0.0092307254 -0.0042125634 0.043935198 -524.96273 0 Loop time of 0.339786 on 1 procs for 395 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.962681925 -524.962726293 -524.962726293 Force two-norm initial, final = 0.122313 4.07709e-05 Force max component initial, final = 0.0991003 3.48426e-05 Final line search alpha, max atom move = 1 3.48426e-05 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29628 | 0.29628 | 0.29628 | 0.0 | 87.20 Neigh | 0.0064127 | 0.0064127 | 0.0064127 | 0.0 | 1.89 Comm | 0.0093858 | 0.0093858 | 0.0093858 | 0.0 | 2.76 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.01 Modify | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.09 Other | | 0.02736 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19566 ave 19566 max 19566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19566 Ave neighs/atom = 168.672 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13350 -524.95242 -524.95242 78.63841 29.968614 78.22969 127.71693 -524.95242 0 13400 -524.95247 -524.95247 -2.5010943 -3.7799269 0.20652045 -3.9298765 -524.95247 0 13500 -524.95247 -524.95247 -0.53204186 -1.5284351 0.55399307 -0.62168356 -524.95247 0 13600 -524.95247 -524.95247 -0.13249295 -1.0670053 -0.55272591 1.2222523 -524.95247 0 13700 -524.95247 -524.95247 -0.069562916 0.54651603 -0.30195552 -0.45324926 -524.95247 0 13800 -524.95247 -524.95247 -0.038445325 -0.028555599 -0.043211373 -0.043569003 -524.95247 0 13856 -524.95247 -524.95247 -0.0062421326 -0.0034933788 -0.010719766 -0.004513253 -524.95247 0 Loop time of 0.430362 on 1 procs for 506 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 = -524.952420185 -524.952466396 -524.952466396 Force two-norm initial, final = 0.124916 9.8542e-06 Force max component initial, final = 0.101289 8.50188e-06 Final line search alpha, max atom move = 1 8.50188e-06 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.379 | 0.379 | 0.379 | 0.0 | 88.07 Neigh | 0.004014 | 0.004014 | 0.004014 | 0.0 | 0.93 Comm | 0.01167 | 0.01167 | 0.01167 | 0.0 | 2.71 Output | 6.3419e-05 | 6.3419e-05 | 6.3419e-05 | 0.0 | 0.01 Modify | 0.0003705 | 0.0003705 | 0.0003705 | 0.0 | 0.09 Other | | 0.03524 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 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 : 13856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13856 -524.94239 -524.94239 82.198975 39.835345 76.728014 130.03357 -524.94239 0 13900 -524.94244 -524.94244 2.3904787 -0.25263893 6.1104158 1.3136593 -524.94244 0 14000 -524.94244 -524.94244 0.44012783 -1.8185471 1.0139787 2.1249518 -524.94244 0 14100 -524.94244 -524.94244 0.26437139 -0.30991412 1.0838156 0.019212668 -524.94244 0 14200 -524.94244 -524.94244 0.0867526 0.29264883 0.15550321 -0.18789424 -524.94244 0 14223 -524.94244 -524.94244 -0.00054833331 -0.0065028075 -0.0061448716 0.011002679 -524.94244 0 Loop time of 0.315257 on 1 procs for 367 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.942390921 -524.942438721 -524.942438721 Force two-norm initial, final = 0.127628 2.52315e-05 Force max component initial, final = 0.103131 8.72646e-06 Final line search alpha, max atom move = 1 8.72646e-06 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27435 | 0.27435 | 0.27435 | 0.0 | 87.02 Neigh | 0.0063787 | 0.0063787 | 0.0063787 | 0.0 | 2.02 Comm | 0.0087211 | 0.0087211 | 0.0087211 | 0.0 | 2.77 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.02 Modify | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.09 Other | | 0.02547 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 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 : 14223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14223 -524.93264 -524.93264 85.423144 49.158093 75.11278 131.99856 -524.93264 0 14300 -524.93269 -524.93269 4.6158262 4.529329 6.2773717 3.0407778 -524.93269 0 14400 -524.93269 -524.93269 1.8429109 1.5423126 1.0071309 2.9792891 -524.93269 0 14500 -524.93269 -524.93269 0.11954457 0.68655213 0.26942365 -0.59734207 -524.93269 0 14600 -524.93269 -524.93269 -0.0033095799 0.26031598 -0.14055372 -0.129691 -524.93269 0 14700 -524.93269 -524.93269 9.7867154e-05 0.00014115894 1.2781708e-05 0.00013966081 -524.93269 0 14721 -524.93269 -524.93269 -6.0383167e-06 -1.0741866e-05 -1.0976852e-05 3.6037679e-06 -524.93269 0 Loop time of 0.427255 on 1 procs for 498 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.932644985 -524.932694088 -524.932694088 Force two-norm initial, final = 0.130369 1.57461e-07 Force max component initial, final = 0.104695 4.12266e-08 Final line search alpha, max atom move = 1 4.12266e-08 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37277 | 0.37277 | 0.37277 | 0.0 | 87.25 Neigh | 0.0071847 | 0.0071847 | 0.0071847 | 0.0 | 1.68 Comm | 0.011755 | 0.011755 | 0.011755 | 0.0 | 2.75 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.02 Modify | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.09 Other | | 0.03508 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 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 : 14721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14721 -524.92323 -524.92323 88.116004 57.56491 73.345454 133.43765 -524.92323 0 14800 -524.92328 -524.92328 0.19721417 -0.821458 0.51275385 0.90034667 -524.92328 0 14900 -524.92328 -524.92328 -0.0033963515 -0.0089349221 -0.0028141795 0.0015600472 -524.92328 0 14908 -524.92328 -524.92328 -0.005268308 -0.0036870892 -0.0050776102 -0.0070402246 -524.92328 0 Loop time of 0.162211 on 1 procs for 187 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 = -524.923228955 -524.923279028 -524.923279028 Force two-norm initial, final = 0.132822 1.50223e-05 Force max component initial, final = 0.105841 5.58434e-06 Final line search alpha, max atom move = 1 5.58434e-06 Iterations, force evaluations = 187 374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13972 | 0.13972 | 0.13972 | 0.0 | 86.13 Neigh | 0.0047553 | 0.0047553 | 0.0047553 | 0.0 | 2.93 Comm | 0.0045838 | 0.0045838 | 0.0045838 | 0.0 | 2.83 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.01 Modify | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.09 Other | | 0.01298 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 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 : 14908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14908 -524.91418 -524.91418 90.070732 64.558505 71.377111 134.27658 -524.91418 0 15000 -524.91423 -524.91423 -1.3318301 -4.3863915 -0.45091098 0.84181226 -524.91423 0 15100 -524.91423 -524.91423 -0.92483116 -1.2565561 -0.29963845 -1.218299 -524.91423 0 15200 -524.91423 -524.91423 -0.14486647 -0.13400576 -0.10289721 -0.19769646 -524.91423 0 15300 -524.91423 -524.91423 -0.0098858814 -0.0015911033 -0.017985832 -0.010080708 -524.91423 0 15400 -524.91423 -524.91423 -2.3780173e-05 -0.00036397645 0.00024459534 4.8040593e-05 -524.91423 0 15436 -524.91423 -524.91423 -3.2581978e-06 -2.6179069e-06 -3.1101027e-06 -4.0465837e-06 -524.91423 0 Loop time of 0.453071 on 1 procs for 528 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.914183811 -524.914234339 -524.914234339 Force two-norm initial, final = 0.134673 5.83144e-09 Force max component initial, final = 0.106513 3.20995e-09 Final line search alpha, max atom move = 1 3.20995e-09 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39438 | 0.39438 | 0.39438 | 0.0 | 87.05 Neigh | 0.0087802 | 0.0087802 | 0.0087802 | 0.0 | 1.94 Comm | 0.01263 | 0.01263 | 0.01263 | 0.0 | 2.79 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.09 Other | | 0.03681 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15436 -524.90554 -524.90554 91.068618 69.612892 69.187205 134.40576 -524.90554 0 15500 -524.90559 -524.90559 -3.5080733 -5.3641541 -3.8898042 -1.2702616 -524.90559 0 15600 -524.90559 -524.90559 1.9489976 1.8565051 1.3931279 2.5973599 -524.90559 0 15700 -524.90559 -524.90559 0.59709978 -0.16371248 1.1080508 0.84696102 -524.90559 0 15800 -524.90559 -524.90559 -1.4026238 -1.4131198 0.12654053 -2.9212922 -524.90559 0 15900 -524.90559 -524.90559 0.0031329437 0.00039493767 -0.0072844346 0.016288328 -524.90559 0 16000 -524.90559 -524.90559 -0.00099334527 0.0067630294 -0.0006600529 -0.0090830123 -524.90559 0 16026 -524.90559 -524.90559 -0.00063115961 0.00018850083 -0.0046509874 0.0025690077 -524.90559 0 Loop time of 0.500926 on 1 procs for 590 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 = -524.905543092 -524.905593416 -524.905593416 Force two-norm initial, final = 0.135551 4.26444e-06 Force max component initial, final = 0.106621 3.68973e-06 Final line search alpha, max atom move = 1 3.68973e-06 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44108 | 0.44108 | 0.44108 | 0.0 | 88.05 Neigh | 0.0047147 | 0.0047147 | 0.0047147 | 0.0 | 0.94 Comm | 0.013617 | 0.013617 | 0.013617 | 0.0 | 2.72 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.09 Other | | 0.04099 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16026 -524.89733 -524.89733 90.833934 72.115031 66.71107 133.6757 -524.89733 0 16100 -524.89738 -524.89738 1.2861066 1.7590759 -0.50891664 2.6081606 -524.89738 0 16200 -524.89738 -524.89738 -0.36220141 -0.62502821 -0.26805461 -0.19352142 -524.89738 0 16282 -524.89738 -524.89738 -0.00362241 -0.036147451 0.059405572 -0.034125351 -524.89738 0 Loop time of 0.223336 on 1 procs for 256 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 = -524.897331049 -524.89738041 -524.89738041 Force two-norm initial, final = 0.13502 6.52782e-05 Force max component initial, final = 0.106048 4.71305e-05 Final line search alpha, max atom move = 1 4.71305e-05 Iterations, force evaluations = 256 512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19185 | 0.19185 | 0.19185 | 0.0 | 85.90 Neigh | 0.0071657 | 0.0071657 | 0.0071657 | 0.0 | 3.21 Comm | 0.006377 | 0.006377 | 0.006377 | 0.0 | 2.86 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.01 Modify | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.08 Other | | 0.01773 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16282 -524.88956 -524.88956 89.106021 71.415105 63.982329 131.92063 -524.88956 0 16300 -524.8896 -524.8896 2.956648 3.0632189 12.534712 -6.7279871 -524.8896 0 16400 -524.88961 -524.88961 0.08456833 0.24294588 -0.072336458 0.083095571 -524.88961 0 16500 -524.88961 -524.88961 -0.13409902 -0.014552082 0.0251901 -0.41293508 -524.88961 0 16522 -524.88961 -524.88961 -0.019410633 -0.013233485 -0.096363617 0.051365204 -524.88961 0 Loop time of 0.209007 on 1 procs for 240 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 = -524.889560861 -524.889608377 -524.889608377 Force two-norm initial, final = 0.132672 8.78126e-05 Force max component initial, final = 0.104661 7.64561e-05 Final line search alpha, max atom move = 1 7.64561e-05 Iterations, force evaluations = 240 480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17928 | 0.17928 | 0.17928 | 0.0 | 85.78 Neigh | 0.0071571 | 0.0071571 | 0.0071571 | 0.0 | 3.42 Comm | 0.0058892 | 0.0058892 | 0.0058892 | 0.0 | 2.82 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.02 Modify | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.09 Other | | 0.01645 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16522 -524.88223 -524.88223 85.659525 67.09826 60.679024 129.20129 -524.88223 0 16600 -524.88228 -524.88228 -1.2295694 0.22735492 -1.9528838 -1.9631793 -524.88228 0 16700 -524.88228 -524.88228 -0.16987955 -0.28060695 -0.30871078 0.079679074 -524.88228 0 16800 -524.88228 -524.88228 -0.027854405 0.060003524 -0.070184834 -0.073381905 -524.88228 0 16872 -524.88228 -524.88228 0.001727662 0.010318787 -0.022649103 0.017513302 -524.88228 0 Loop time of 0.298417 on 1 procs for 350 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 = -524.88223294 -524.882277674 -524.882277674 Force two-norm initial, final = 0.12828 2.64438e-05 Force max component initial, final = 0.10251 1.79711e-05 Final line search alpha, max atom move = 1 1.79711e-05 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26133 | 0.26133 | 0.26133 | 0.0 | 87.57 Neigh | 0.0047779 | 0.0047779 | 0.0047779 | 0.0 | 1.60 Comm | 0.0080955 | 0.0080955 | 0.0080955 | 0.0 | 2.71 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.01 Modify | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.10 Other | | 0.02389 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16872 -524.87533 -524.87533 80.420559 58.795034 57.237154 125.22949 -524.87533 0 16900 -524.87537 -524.87537 -0.88957828 1.5525789 -6.7943822 2.5730685 -524.87537 0 17000 -524.87537 -524.87537 -0.1007593 -0.32125615 0.037171156 -0.018192914 -524.87537 0 17100 -524.87537 -524.87537 -0.010216265 -0.05295305 0.018035368 0.0042688862 -524.87537 0 17200 -524.87537 -524.87537 -0.0032204951 -0.004720023 -0.012716885 0.0077754223 -524.87537 0 17300 -524.87537 -524.87537 5.550976e-07 1.9247585e-06 -6.4270363e-06 6.1675706e-06 -524.87537 0 17329 -524.87537 -524.87537 -1.4386372e-05 -1.2266161e-05 -1.1135178e-05 -1.9757778e-05 -524.87537 0 Loop time of 0.38674 on 1 procs for 457 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 = -524.875333854 -524.875374983 -524.875374983 Force two-norm initial, final = 0.121772 3.48865e-08 Force max component initial, final = 0.0993636 1.56771e-08 Final line search alpha, max atom move = 1 1.56771e-08 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34145 | 0.34145 | 0.34145 | 0.0 | 88.29 Neigh | 0.0031769 | 0.0031769 | 0.0031769 | 0.0 | 0.82 Comm | 0.010413 | 0.010413 | 0.010413 | 0.0 | 2.69 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.09 Other | | 0.03128 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17329 -524.86884 -524.86884 73.381613 46.549585 53.398349 120.19691 -524.86884 0 17400 -524.86887 -524.86887 0.6673943 1.0970153 -0.078399611 0.98356717 -524.86887 0 17500 -524.86887 -524.86887 -0.15407625 -0.079683901 -0.21838266 -0.1641622 -524.86887 0 17590 -524.86887 -524.86887 -0.010800173 -0.028598097 0.016787786 -0.020590208 -524.86887 0 Loop time of 0.225423 on 1 procs for 261 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 = -524.868836677 -524.868873462 -524.868873462 Force two-norm initial, final = 0.113501 3.11019e-05 Force max component initial, final = 0.0953753 2.26931e-05 Final line search alpha, max atom move = 1 2.26931e-05 Iterations, force evaluations = 261 522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19477 | 0.19477 | 0.19477 | 0.0 | 86.40 Neigh | 0.0062847 | 0.0062847 | 0.0062847 | 0.0 | 2.79 Comm | 0.0063028 | 0.0063028 | 0.0063028 | 0.0 | 2.80 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.01 Modify | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.09 Other | | 0.01784 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17590 -524.8627 -524.8627 64.878398 31.06318 49.28087 114.29114 -524.8627 0 17600 -524.86273 -524.86273 -0.54292985 3.8742249 -5.1283013 -0.37471316 -524.86273 0 17700 -524.86273 -524.86273 -1.2381246 -0.16311773 -1.551258 -1.9999981 -524.86273 0 17800 -524.86273 -524.86273 -0.89598211 -1.334473 -0.34039205 -1.0130813 -524.86273 0 17900 -524.86273 -524.86273 -0.27127325 -0.27923719 -0.38748886 -0.14709372 -524.86273 0 18000 -524.86273 -524.86273 -0.01910319 -0.14523033 0.097569679 -0.009648921 -524.86273 0 18100 -524.86273 -524.86273 -0.00030761616 0.0012947901 -0.0018790023 -0.00033863621 -524.86273 0 18135 -524.86273 -524.86273 0.0017865306 0.0019015796 0.0019662337 0.0014917786 -524.86273 0 Loop time of 0.464742 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 = -524.86270245 -524.862734565 -524.862734565 Force two-norm initial, final = 0.104373 2.63775e-06 Force max component initial, final = 0.0906933 1.56033e-06 Final line search alpha, max atom move = 1 1.56033e-06 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40729 | 0.40729 | 0.40729 | 0.0 | 87.64 Neigh | 0.0071361 | 0.0071361 | 0.0071361 | 0.0 | 1.54 Comm | 0.012621 | 0.012621 | 0.012621 | 0.0 | 2.72 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.02 Modify | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.09 Other | | 0.0372 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18135 -524.85688 -524.85688 55.601785 13.834881 45.010288 107.96018 -524.85688 0 18200 -524.85691 -524.85691 7.825972 8.8728908 10.721779 3.8832464 -524.85691 0 18300 -524.85691 -524.85691 -0.13366747 -0.12694813 -0.11140321 -0.16265109 -524.85691 0 18400 -524.85691 -524.85691 0.014784429 0.048761487 -0.023031361 0.018623162 -524.85691 0 18500 -524.85691 -524.85691 -1.4201384e-05 -0.00020535148 -0.00017308033 0.00033582766 -524.85691 0 18504 -524.85691 -524.85691 0.00032742447 0.00050091597 0.00045462133 2.6736099e-05 -524.85691 0 Loop time of 0.315961 on 1 procs for 369 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.856884382 -524.856911909 -524.856911909 Force two-norm initial, final = 0.0957885 6.7123e-07 Force max component initial, final = 0.0856731 3.97521e-07 Final line search alpha, max atom move = 1 3.97521e-07 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27548 | 0.27548 | 0.27548 | 0.0 | 87.19 Neigh | 0.0062561 | 0.0062561 | 0.0062561 | 0.0 | 1.98 Comm | 0.0086687 | 0.0086687 | 0.0086687 | 0.0 | 2.74 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.02 Modify | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.09 Other | | 0.02523 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18504 -524.85133 -524.85133 46.470384 -3.1056091 40.823079 101.69368 -524.85133 0 18600 -524.85136 -524.85136 0.045881365 0.035007726 0.036367164 0.066269205 -524.85136 0 18680 -524.85136 -524.85136 0.0098636039 -0.0083455004 0.025175549 0.012760763 -524.85136 0 Loop time of 0.153769 on 1 procs for 176 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 = -524.851333778 -524.851357211 -524.851357211 Force two-norm initial, final = 0.0890248 2.51707e-05 Force max component initial, final = 0.0807031 1.99796e-05 Final line search alpha, max atom move = 1 1.99796e-05 Iterations, force evaluations = 176 352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13163 | 0.13163 | 0.13163 | 0.0 | 85.61 Neigh | 0.0055382 | 0.0055382 | 0.0055382 | 0.0 | 3.60 Comm | 0.0043538 | 0.0043538 | 0.0043538 | 0.0 | 2.83 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.01 Modify | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.08 Other | | 0.01211 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18680 -524.84601 -524.84601 38.628743 -17.240214 36.956228 96.170215 -524.84601 0 18700 -524.84602 -524.84602 -8.7796861 -12.589392 -10.909692 -2.8399745 -524.84602 0 18800 -524.84603 -524.84603 0.57996188 -0.50118754 0.14862984 2.0924433 -524.84603 0 18900 -524.84603 -524.84603 -0.29186555 -0.010589725 -0.60704464 -0.2579623 -524.84603 0 19000 -524.84603 -524.84603 -0.37812317 -0.17881128 -0.71870315 -0.23685507 -524.84603 0 19096 -524.84603 -524.84603 0.0088280831 0.0082129799 0.0088957788 0.0093754905 -524.84603 0 Loop time of 0.354216 on 1 procs for 416 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 = -524.846007364 -524.846027508 -524.846027508 Force two-norm initial, final = 0.0846291 1.5783e-05 Force max component initial, final = 0.076322 7.44046e-06 Final line search alpha, max atom move = 1 7.44046e-06 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31024 | 0.31024 | 0.31024 | 0.0 | 87.58 Neigh | 0.0054872 | 0.0054872 | 0.0054872 | 0.0 | 1.55 Comm | 0.0096271 | 0.0096271 | 0.0096271 | 0.0 | 2.72 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.01 Modify | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.09 Other | | 0.02849 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19096 -524.84087 -524.84087 32.979612 -26.460879 33.520834 91.878882 -524.84087 0 19100 -524.84088 -524.84088 -41.15839 -64.369977 -77.776583 18.67139 -524.84088 0 19200 -524.84089 -524.84089 0.41692631 1.0186 -0.18343951 0.41561846 -524.84089 0 19300 -524.84089 -524.84089 0.11946539 0.24330687 -0.0078581363 0.12294743 -524.84089 0 19400 -524.84089 -524.84089 0.00080903443 0.00072649194 0.00047645557 0.0012241558 -524.84089 0 19500 -524.84089 -524.84089 1.644089e-06 -6.4233716e-07 4.6577045e-06 9.1689954e-07 -524.84089 0 19527 -524.84089 -524.84089 6.0735016e-07 -4.5105804e-08 1.2004208e-06 6.6673544e-07 -524.84089 0 Loop time of 0.367529 on 1 procs for 431 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 = -524.840874167 -524.840891888 -524.840891888 Force two-norm initial, final = 0.0818884 1.22666e-09 Force max component initial, final = 0.0729182 9.52713e-10 Final line search alpha, max atom move = 1 9.52713e-10 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32221 | 0.32221 | 0.32221 | 0.0 | 87.67 Neigh | 0.0055046 | 0.0055046 | 0.0055046 | 0.0 | 1.50 Comm | 0.0099833 | 0.0099833 | 0.0099833 | 0.0 | 2.72 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.00032949 | 0.00032949 | 0.00032949 | 0.0 | 0.09 Other | | 0.02944 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19527 -524.83592 -524.83592 29.824732 -30.127196 30.613808 88.987584 -524.83592 0 19600 -524.83593 -524.83593 -1.0352389 -0.11142306 -2.6646041 -0.32968965 -524.83593 0 19700 -524.83594 -524.83594 -0.084293406 -0.10251734 0.024117743 -0.17448062 -524.83594 0 19800 -524.83594 -524.83594 -0.18775158 -0.37561056 -0.10441425 -0.083229916 -524.83594 0 19802 -524.83594 -524.83594 -0.034985287 -0.017169357 -0.047672427 -0.040114076 -524.83594 0 Loop time of 0.233106 on 1 procs for 275 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 = -524.835919105 -524.83593519 -524.83593519 Force two-norm initial, final = 0.0797204 7.12413e-05 Force max component initial, final = 0.0706251 3.78359e-05 Final line search alpha, max atom move = 1 3.78359e-05 Iterations, force evaluations = 275 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20541 | 0.20541 | 0.20541 | 0.0 | 88.12 Neigh | 0.0023618 | 0.0023618 | 0.0023618 | 0.0 | 1.01 Comm | 0.006289 | 0.006289 | 0.006289 | 0.0 | 2.70 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.02 Modify | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.08 Other | | 0.01881 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19802 -524.83114 -524.83114 28.582538 -29.460711 28.065031 87.143293 -524.83114 0 19900 -524.83116 -524.83116 -0.10166041 -0.61777513 -0.020597469 0.33339137 -524.83116 0 20000 -524.83116 -524.83116 -0.018213758 0.031417659 -0.1110226 0.024963666 -524.83116 0 20041 -524.83116 -524.83116 0.0007869491 -0.002470793 0.0008747409 0.0039568994 -524.83116 0 Loop time of 0.205366 on 1 procs for 239 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 = -524.831141565 -524.831156531 -524.831156531 Force two-norm initial, final = 0.0775067 6.12348e-06 Force max component initial, final = 0.0691628 3.14043e-06 Final line search alpha, max atom move = 1 3.14043e-06 Iterations, force evaluations = 239 478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17846 | 0.17846 | 0.17846 | 0.0 | 86.90 Neigh | 0.0047219 | 0.0047219 | 0.0047219 | 0.0 | 2.30 Comm | 0.0057616 | 0.0057616 | 0.0057616 | 0.0 | 2.81 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.01 Modify | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.08 Other | | 0.01623 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 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 : 20041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20041 -524.82655 -524.82655 28.343603 -26.663813 25.802309 85.892312 -524.82655 0 20100 -524.82656 -524.82656 0.47494754 1.812095 -0.5562275 0.16897508 -524.82656 0 20200 -524.82656 -524.82656 0.13429757 0.32292486 -0.2789335 0.35890136 -524.82656 0 20300 -524.82656 -524.82656 0.17399557 -0.18158871 0.12536721 0.5782082 -524.82656 0 20400 -524.82656 -524.82656 0.061431059 0.25668889 0.076678165 -0.14907387 -524.82656 0 20454 -524.82656 -524.82656 0.004635855 -0.0043822283 0.0049659436 0.01332385 -524.82656 0 Loop time of 0.348897 on 1 procs for 413 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.826549355 -524.826563442 -524.826563442 Force two-norm initial, final = 0.0753401 1.96007e-05 Force max component initial, final = 0.0681713 1.05748e-05 Final line search alpha, max atom move = 1 1.05748e-05 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30924 | 0.30924 | 0.30924 | 0.0 | 88.63 Neigh | 0.0015709 | 0.0015709 | 0.0015709 | 0.0 | 0.45 Comm | 0.0094185 | 0.0094185 | 0.0094185 | 0.0 | 2.70 Output | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.01 Modify | 0.00030255 | 0.00030255 | 0.00030255 | 0.0 | 0.09 Other | | 0.02832 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20454 -524.82215 -524.82215 28.304168 -23.359439 23.543993 84.727949 -524.82215 0 20500 -524.82216 -524.82216 4.2865536 8.8969634 -1.1697889 5.1324863 -524.82216 0 20600 -524.82217 -524.82217 0.19162318 -0.400382 0.86412238 0.11112917 -524.82217 0 20700 -524.82217 -524.82217 0.074306326 0.042170622 0.083504665 0.097243692 -524.82217 0 20800 -524.82217 -524.82217 0.078064644 0.12679558 0.031353547 0.0760448 -524.82217 0 20821 -524.82217 -524.82217 -0.0038672574 -0.0022047299 -0.0031732481 -0.0062237941 -524.82217 0 Loop time of 0.312356 on 1 procs for 367 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.822152529 -524.822165836 -524.822165836 Force two-norm initial, final = 0.073207 8.01708e-06 Force max component initial, final = 0.0672485 4.93976e-06 Final line search alpha, max atom move = 1 4.93976e-06 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27474 | 0.27474 | 0.27474 | 0.0 | 87.96 Neigh | 0.0034759 | 0.0034759 | 0.0034759 | 0.0 | 1.11 Comm | 0.0085633 | 0.0085633 | 0.0085633 | 0.0 | 2.74 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.02 Modify | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.09 Other | | 0.02526 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20821 -524.81796 -524.81796 28.287942 -19.976686 21.284273 83.55624 -524.81796 0 20900 -524.81797 -524.81797 -0.81864195 -0.072818465 -1.7184196 -0.66468775 -524.81797 0 21000 -524.81797 -524.81797 -0.42970099 -0.15335978 -0.42430426 -0.71143893 -524.81797 0 21100 -524.81797 -524.81797 0.011164238 -0.069809993 -0.0071116125 0.11041432 -524.81797 0 21200 -524.81797 -524.81797 0.00028594309 0.0069508562 -0.0049528447 -0.0011401823 -524.81797 0 21268 -524.81797 -524.81797 3.4393056e-05 -4.0402269e-06 -6.6826173e-06 0.00011390201 -524.81797 0 Loop time of 0.378578 on 1 procs for 447 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 = -524.817960655 -524.817973191 -524.817973191 Force two-norm initial, final = 0.0711518 3.9188e-07 Force max component initial, final = 0.0663198 1.07349e-07 Final line search alpha, max atom move = 1 1.07349e-07 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33345 | 0.33345 | 0.33345 | 0.0 | 88.08 Neigh | 0.0039434 | 0.0039434 | 0.0039434 | 0.0 | 1.04 Comm | 0.010222 | 0.010222 | 0.010222 | 0.0 | 2.70 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.01 Modify | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.09 Other | | 0.03059 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 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 : 21268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21268 -524.81398 -524.81398 28.30535 -16.561678 19.045458 82.43227 -524.81398 0 21300 -524.81399 -524.81399 -0.99137201 -3.3912546 -0.10321501 0.52035363 -524.81399 0 21400 -524.81399 -524.81399 -0.15809964 -0.8184557 0.81285311 -0.46869633 -524.81399 0 21500 -524.81399 -524.81399 0.39027103 0.36858472 0.30279773 0.49943064 -524.81399 0 21600 -524.81399 -524.81399 -0.029645596 -0.050945634 -0.018443238 -0.019547917 -524.81399 0 21658 -524.81399 -524.81399 -9.0665412e-05 0.001000216 0.0018507217 -0.003122934 -524.81399 0 Loop time of 0.428926 on 1 procs for 390 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.813982217 -524.813994035 -524.813994035 Force two-norm initial, final = 0.0692432 3.96294e-06 Force max component initial, final = 0.065429 2.47874e-06 Final line search alpha, max atom move = 1 2.47874e-06 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38889 | 0.38889 | 0.38889 | 0.0 | 90.67 Neigh | 0.0039685 | 0.0039685 | 0.0039685 | 0.0 | 0.93 Comm | 0.0090244 | 0.0090244 | 0.0090244 | 0.0 | 2.10 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.01 Modify | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.07 Other | | 0.02668 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 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 : 21658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21658 -524.81022 -524.81022 28.342122 -13.119745 16.81617 81.32994 -524.81022 0 21700 -524.81023 -524.81023 -1.9597305 -2.6749242 -3.9265613 0.7222939 -524.81023 0 21800 -524.81024 -524.81024 0.35344709 0.96759731 0.6229431 -0.53019912 -524.81024 0 21900 -524.81024 -524.81024 -0.56683051 0.06408777 -0.75031866 -1.0142606 -524.81024 0 22000 -524.81024 -524.81024 -0.19695061 -0.30363239 -0.31369019 0.026470759 -524.81024 0 22069 -524.81024 -524.81024 0.012151641 0.0078479662 0.0044113727 0.024195583 -524.81024 0 Loop time of 0.345382 on 1 procs for 411 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 = -524.810224783 -524.810235935 -524.810235935 Force two-norm initial, final = 0.0674723 2.79054e-05 Force max component initial, final = 0.0645553 1.9205e-05 Final line search alpha, max atom move = 1 1.9205e-05 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3063 | 0.3063 | 0.3063 | 0.0 | 88.68 Neigh | 0.0015831 | 0.0015831 | 0.0015831 | 0.0 | 0.46 Comm | 0.0092096 | 0.0092096 | 0.0092096 | 0.0 | 2.67 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.00032568 | 0.00032568 | 0.00032568 | 0.0 | 0.09 Other | | 0.02792 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22069 -524.80669 -524.80669 28.418631 -9.6462465 14.601308 80.300833 -524.80669 0 22100 -524.8067 -524.8067 0.75784274 -0.79015881 6.5417779 -3.4780909 -524.8067 0 22200 -524.80671 -524.80671 -0.25158704 -0.95182952 0.2733728 -0.076304416 -524.80671 0 22300 -524.80671 -524.80671 -0.053782711 -0.1515986 0.0061382098 -0.015887739 -524.80671 0 22400 -524.80671 -524.80671 -0.011724521 -0.040384502 0.020380343 -0.015169405 -524.80671 0 22500 -524.80671 -524.80671 4.8344437e-05 0.00011144606 8.0368686e-05 -4.6781433e-05 -524.80671 0 22600 -524.80671 -524.80671 2.3908821e-09 -9.6164674e-10 -1.8569814e-08 2.6704107e-08 -524.80671 0 22606 -524.80671 -524.80671 3.0205307e-08 -2.2342255e-08 -1.3601417e-09 1.1431832e-07 -524.80671 0 Loop time of 0.453274 on 1 procs for 537 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 = -524.806694985 -524.80670551 -524.80670551 Force two-norm initial, final = 0.065892 3.29588e-10 Force max component initial, final = 0.0637397 9.07407e-11 Final line search alpha, max atom move = 1 9.07407e-11 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40072 | 0.40072 | 0.40072 | 0.0 | 88.41 Neigh | 0.003159 | 0.003159 | 0.003159 | 0.0 | 0.70 Comm | 0.012232 | 0.012232 | 0.012232 | 0.0 | 2.70 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.02 Modify | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.09 Other | | 0.03663 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22606 -524.8034 -524.8034 28.501924 -6.163571 12.396156 79.273186 -524.8034 0 22700 -524.80341 -524.80341 -0.96654792 -1.6998003 -0.92791185 -0.27193161 -524.80341 0 22800 -524.80341 -524.80341 -0.43973111 -0.24566575 0.066976673 -1.1405042 -524.80341 0 22900 -524.80341 -524.80341 -0.047341943 -0.042885076 -0.048811383 -0.05032937 -524.80341 0 23000 -524.80341 -524.80341 9.9246108e-05 0.001663855 -0.0015514319 0.00018531522 -524.80341 0 23100 -524.80341 -524.80341 -6.4714597e-06 -4.075851e-06 -1.452611e-05 -8.1241815e-07 -524.80341 0 23200 -524.80341 -524.80341 -1.2853229e-06 -8.382389e-07 -1.4736913e-06 -1.5440386e-06 -524.80341 0 23250 -524.80341 -524.80341 5.7295416e-09 2.010092e-08 1.3476996e-08 -1.6389291e-08 -524.80341 0 Loop time of 0.540906 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 = -524.803398472 -524.803408442 -524.803408442 Force two-norm initial, final = 0.0644632 3.78323e-11 Force max component initial, final = 0.0629253 1.59561e-11 Final line search alpha, max atom move = 1 1.59561e-11 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47979 | 0.47979 | 0.47979 | 0.0 | 88.70 Neigh | 0.0023601 | 0.0023601 | 0.0023601 | 0.0 | 0.44 Comm | 0.014408 | 0.014408 | 0.014408 | 0.0 | 2.66 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 0.09 Other | | 0.04377 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23250 -524.80034 -524.80034 28.631056 -2.6520348 10.213778 78.331426 -524.80034 0 23300 -524.80035 -524.80035 0.9585684 1.6575963 0.95958105 0.25852786 -524.80035 0 23400 -524.80035 -524.80035 -0.12444508 -0.17309213 -0.092589314 -0.10765379 -524.80035 0 23500 -524.80035 -524.80035 0.014699487 -0.18334574 0.14917475 0.078269453 -524.80035 0 23526 -524.80035 -524.80035 0.011440469 0.041853807 -0.0017786645 -0.0057537351 -524.80035 0 Loop time of 0.23747 on 1 procs for 276 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 = -524.800340024 -524.800349489 -524.800349489 Force two-norm initial, final = 0.0632625 3.717e-05 Force max component initial, final = 0.062179 3.32241e-05 Final line search alpha, max atom move = 1 3.32241e-05 Iterations, force evaluations = 276 552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20884 | 0.20884 | 0.20884 | 0.0 | 87.94 Neigh | 0.0031686 | 0.0031686 | 0.0031686 | 0.0 | 1.33 Comm | 0.0064356 | 0.0064356 | 0.0064356 | 0.0 | 2.71 Output | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.02 Modify | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.09 Other | | 0.01877 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23526 -524.79752 -524.79752 28.807483 0.91917767 8.0498275 77.453445 -524.79752 0 23600 -524.79753 -524.79753 -0.14944175 -0.14230248 -0.18956426 -0.11645851 -524.79753 0 23700 -524.79753 -524.79753 -0.025312276 -0.031565342 -0.024980356 -0.019391131 -524.79753 0 23730 -524.79753 -524.79753 -0.0024540214 -0.0023025938 -0.0045788898 -0.00048058054 -524.79753 0 Loop time of 0.175607 on 1 procs for 204 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.797523499 -524.797532496 -524.797532496 Force two-norm initial, final = 0.0622852 4.44055e-06 Force max component initial, final = 0.0614833 3.63487e-06 Final line search alpha, max atom move = 1 3.63487e-06 Iterations, force evaluations = 204 408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15439 | 0.15439 | 0.15439 | 0.0 | 87.92 Neigh | 0.0023673 | 0.0023673 | 0.0023673 | 0.0 | 1.35 Comm | 0.00477 | 0.00477 | 0.00477 | 0.0 | 2.72 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.01 Modify | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.09 Other | | 0.0139 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23730 -524.79495 -524.79495 28.995729 4.4187064 5.9066485 76.661833 -524.79495 0 23800 -524.79496 -524.79496 -1.4416041 -1.5819843 -0.72589229 -2.0169356 -524.79496 0 23900 -524.79496 -524.79496 0.46614652 0.51216733 0.65700171 0.22927053 -524.79496 0 24000 -524.79496 -524.79496 -0.080158746 -0.0050135345 -0.1547149 -0.080747798 -524.79496 0 24042 -524.79496 -524.79496 -0.0095752024 -0.0185734 -0.035188598 0.025036392 -524.79496 0 Loop time of 0.266986 on 1 procs for 312 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 = -524.794951776 -524.794960407 -524.794960407 Force two-norm initial, final = 0.0615573 4.86655e-05 Force max component initial, final = 0.0608562 2.79344e-05 Final line search alpha, max atom move = 1 2.79344e-05 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23663 | 0.23663 | 0.23663 | 0.0 | 88.63 Neigh | 0.0015779 | 0.0015779 | 0.0015779 | 0.0 | 0.59 Comm | 0.007087 | 0.007087 | 0.007087 | 0.0 | 2.65 Output | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.02 Modify | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.09 Other | | 0.02142 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24042 -524.79263 -524.79263 29.230573 7.9580017 3.7592991 75.974419 -524.79263 0 24100 -524.79264 -524.79264 1.2143282 -2.353479 1.9398279 4.0566356 -524.79264 0 24200 -524.79264 -524.79264 -0.0021498259 0.00033438805 -0.0017421383 -0.0050417273 -524.79264 0 24300 -524.79264 -524.79264 -4.7283023e-06 -3.0103888e-05 3.6605374e-06 1.2258444e-05 -524.79264 0 24400 -524.79264 -524.79264 -2.6817432e-07 -1.0406245e-07 5.5164391e-06 -6.2168996e-06 -524.79264 0 24443 -524.79264 -524.79264 2.316129e-08 -1.9755403e-09 3.293503e-08 3.8524381e-08 -524.79264 0 Loop time of 0.342902 on 1 procs for 401 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 = -524.792626978 -524.792635272 -524.792635272 Force two-norm initial, final = 0.0610989 1.77989e-10 Force max component initial, final = 0.0603117 5.2485e-11 Final line search alpha, max atom move = 1 5.2485e-11 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30364 | 0.30364 | 0.30364 | 0.0 | 88.55 Neigh | 0.0024135 | 0.0024135 | 0.0024135 | 0.0 | 0.70 Comm | 0.0091031 | 0.0091031 | 0.0091031 | 0.0 | 2.65 Output | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.02 Modify | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.09 Other | | 0.02739 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24443 -524.79055 -524.79055 29.522154 11.540229 1.7026445 75.323588 -524.79055 0 24500 -524.79056 -524.79056 1.469157 1.4669388 1.1412057 1.7993266 -524.79056 0 24583 -524.79056 -524.79056 0.0074407584 -0.0067567014 -0.015600606 0.044679582 -524.79056 0 Loop time of 0.123214 on 1 procs for 140 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 = -524.790550214 -524.790558255 -524.790558255 Force two-norm initial, final = 0.0608669 6.5376e-05 Force max component initial, final = 0.0597963 3.54691e-05 Final line search alpha, max atom move = 1 3.54691e-05 Iterations, force evaluations = 140 280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10615 | 0.10615 | 0.10615 | 0.0 | 86.15 Neigh | 0.0039468 | 0.0039468 | 0.0039468 | 0.0 | 3.20 Comm | 0.0034122 | 0.0034122 | 0.0034122 | 0.0 | 2.77 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.01 Modify | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.09 Other | | 0.009579 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 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 : 24583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24583 -524.78872 -524.78872 29.852045 15.10131 -0.37829638 74.833121 -524.78872 0 24600 -524.78873 -524.78873 3.8194411 -4.2358352 12.08234 3.611818 -524.78873 0 24700 -524.78873 -524.78873 -0.48523551 -0.35474287 -0.083807322 -1.0171563 -524.78873 0 24800 -524.78873 -524.78873 -0.38010068 -0.85193114 0.51269242 -0.80106332 -524.78873 0 24900 -524.78873 -524.78873 -0.047081682 -0.015733896 -0.055869905 -0.069641245 -524.78873 0 25000 -524.78873 -524.78873 0.0066911864 0.0016427357 -0.010287998 0.028718821 -524.78873 0 25066 -524.78873 -524.78873 -1.6475783e-05 -0.00015369734 0.00014253021 -3.8260211e-05 -524.78873 0 Loop time of 0.425209 on 1 procs for 483 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.788721794 -524.788729646 -524.788729646 Force two-norm initial, final = 0.0609486 4.34172e-07 Force max component initial, final = 0.0594082 1.22019e-07 Final line search alpha, max atom move = 1 1.22019e-07 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37904 | 0.37904 | 0.37904 | 0.0 | 89.14 Neigh | 0.0015838 | 0.0015838 | 0.0015838 | 0.0 | 0.37 Comm | 0.010875 | 0.010875 | 0.010875 | 0.0 | 2.56 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.01 Modify | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.09 Other | | 0.03329 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25066 -524.78714 -524.78714 30.207918 18.676736 -2.4000393 74.347059 -524.78714 0 25100 -524.78715 -524.78715 0.37919067 1.8416938 1.0672634 -1.7713851 -524.78715 0 25200 -524.78715 -524.78715 0.77738658 1.4546754 1.2433569 -0.36587255 -524.78715 0 25300 -524.78715 -524.78715 0.91895171 0.25291053 1.2641272 1.2398174 -524.78715 0 25400 -524.78715 -524.78715 0.16486819 0.66424498 -0.43803813 0.26839773 -524.78715 0 25500 -524.78715 -524.78715 0.037121866 0.033065145 0.034635142 0.04366531 -524.78715 0 25586 -524.78715 -524.78715 0.00054730944 0.00014147584 0.00070572212 0.00079473037 -524.78715 0 Loop time of 0.442702 on 1 procs for 520 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 = -524.787141161 -524.787148853 -524.787148853 Force two-norm initial, final = 0.0612233 9.03438e-07 Force max component initial, final = 0.0590236 6.30927e-07 Final line search alpha, max atom move = 1 6.30927e-07 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39265 | 0.39265 | 0.39265 | 0.0 | 88.69 Neigh | 0.0023544 | 0.0023544 | 0.0023544 | 0.0 | 0.53 Comm | 0.01176 | 0.01176 | 0.01176 | 0.0 | 2.66 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.01 Modify | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.09 Other | | 0.03546 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25586 -524.78581 -524.78581 30.611344 22.242595 -4.408235 73.999671 -524.78581 0 25600 -524.78581 -524.78581 3.0959366 3.7341503 3.2127862 2.3408734 -524.78581 0 25700 -524.78581 -524.78581 -0.39331975 -0.37813386 -0.29835142 -0.50347397 -524.78581 0 25800 -524.78581 -524.78581 -0.20757278 -0.19164152 -0.29731838 -0.13375844 -524.78581 0 25900 -524.78581 -524.78581 -0.051258803 0.14201713 -0.11714946 -0.17864409 -524.78581 0 25998 -524.78581 -524.78581 -0.0071208729 0.0095823804 0.00094726553 -0.031892265 -524.78581 0 Loop time of 0.350034 on 1 procs for 412 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 = -524.785806814 -524.785814418 -524.785814418 Force two-norm initial, final = 0.0617846 2.86778e-05 Force max component initial, final = 0.0587491 2.53194e-05 Final line search alpha, max atom move = 1 2.53194e-05 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31158 | 0.31158 | 0.31158 | 0.0 | 89.01 Neigh | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 0.23 Comm | 0.0091672 | 0.0091672 | 0.0091672 | 0.0 | 2.62 Output | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.01 Modify | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.10 Other | | 0.02809 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25998 -524.78472 -524.78472 31.04156 25.806649 -6.3895238 73.707555 -524.78472 0 26000 -524.78472 -524.78472 -2.1575788 0.5670336 -1.5886569 -5.451113 -524.78472 0 26100 -524.78472 -524.78472 0.75869672 0.9828593 1.0188875 0.27434331 -524.78472 0 26200 -524.78472 -524.78472 -0.31830221 -0.39092603 -0.087083794 -0.4768968 -524.78472 0 26300 -524.78472 -524.78472 0.012438151 0.013535697 0.0082089578 0.015569799 -524.78472 0 26400 -524.78472 -524.78472 0.0015851406 0.0014379431 0.0017927387 0.0015247399 -524.78472 0 26491 -524.78472 -524.78472 -2.3053349e-08 -1.2799906e-07 5.59519e-07 -5.0067998e-07 -524.78472 0 Loop time of 0.423223 on 1 procs for 493 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.784716431 -524.784724 -524.784724 Force two-norm initial, final = 0.0625598 6.15932e-10 Force max component initial, final = 0.0585185 4.44234e-10 Final line search alpha, max atom move = 1 4.44234e-10 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37367 | 0.37367 | 0.37367 | 0.0 | 88.29 Neigh | 0.0039186 | 0.0039186 | 0.0039186 | 0.0 | 0.93 Comm | 0.011395 | 0.011395 | 0.011395 | 0.0 | 2.69 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.09 Other | | 0.03377 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 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 : 26491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26491 -524.78387 -524.78387 31.512158 29.32926 -8.3509916 73.558205 -524.78387 0 26500 -524.78387 -524.78387 12.837874 18.207446 20.204124 0.10205317 -524.78387 0 26600 -524.78387 -524.78387 0.024618761 0.04969376 0.016013754 0.0081487687 -524.78387 0 26700 -524.78387 -524.78387 0.0066347638 0.0100294 -0.0089955954 0.018870487 -524.78387 0 26777 -524.78387 -524.78387 -0.0007172731 -0.00064939019 -0.00081064511 -0.00069178398 -524.78387 0 Loop time of 0.24432 on 1 procs for 286 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.783866802 -524.783874378 -524.783874378 Force two-norm initial, final = 0.0635904 1.15283e-06 Force max component initial, final = 0.0584012 6.43632e-07 Final line search alpha, max atom move = 1 6.43632e-07 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21643 | 0.21643 | 0.21643 | 0.0 | 88.59 Neigh | 0.0016041 | 0.0016041 | 0.0016041 | 0.0 | 0.66 Comm | 0.0064955 | 0.0064955 | 0.0064955 | 0.0 | 2.66 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.02 Modify | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.09 Other | | 0.01954 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26777 -524.78325 -524.78325 32.014092 32.844982 -10.269646 73.466939 -524.78325 0 26800 -524.78326 -524.78326 -10.529615 -0.72073839 -4.5231273 -26.34498 -524.78326 0 26900 -524.78326 -524.78326 0.66935892 0.67753667 0.23997844 1.0905616 -524.78326 0 27000 -524.78326 -524.78326 -0.58066982 -0.63041091 -0.038917644 -1.0726809 -524.78326 0 27100 -524.78326 -524.78326 0.45888393 0.40489473 0.43915961 0.53259746 -524.78326 0 27200 -524.78326 -524.78326 -4.8085413e-05 -0.00048936806 -8.8845552e-05 0.00043395738 -524.78326 0 27300 -524.78326 -524.78326 -3.983133e-06 -7.5803463e-06 9.1887731e-06 -1.3557826e-05 -524.78326 0 27373 -524.78326 -524.78326 -3.2760847e-09 -7.1726758e-09 -6.6072494e-08 6.3416916e-08 -524.78326 0 Loop time of 0.506901 on 1 procs for 596 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 = -524.783253834 -524.783261474 -524.783261474 Force two-norm initial, final = 0.064806 2.18236e-10 Force max component initial, final = 0.0583301 5.24612e-11 Final line search alpha, max atom move = 1 5.24612e-11 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45066 | 0.45066 | 0.45066 | 0.0 | 88.90 Neigh | 0.0015869 | 0.0015869 | 0.0015869 | 0.0 | 0.31 Comm | 0.013344 | 0.013344 | 0.013344 | 0.0 | 2.63 Output | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.01 Modify | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.09 Other | | 0.04078 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27373 -524.78287 -524.78287 32.466384 36.164945 -12.170046 73.404252 -524.78287 0 27400 -524.78288 -524.78288 -0.80134414 0.74228476 -3.0289457 -0.1173715 -524.78288 0 27500 -524.78288 -524.78288 -1.2748989 -1.7534208 -0.29380746 -1.7774684 -524.78288 0 27600 -524.78288 -524.78288 0.10660601 0.13476751 -0.31394188 0.49899241 -524.78288 0 27700 -524.78288 -524.78288 -0.028019943 -0.034829448 -0.045700589 -0.0035297931 -524.78288 0 27721 -524.78288 -524.78288 0.0042015776 0.0071147314 0.0098182463 -0.0043282449 -524.78288 0 Loop time of 0.297114 on 1 procs for 348 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.782872735 -524.78288047 -524.78288047 Force two-norm initial, final = 0.0661096 1.41734e-05 Force max component initial, final = 0.0582816 7.79582e-06 Final line search alpha, max atom move = 1 7.79582e-06 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26285 | 0.26285 | 0.26285 | 0.0 | 88.47 Neigh | 0.0023689 | 0.0023689 | 0.0023689 | 0.0 | 0.80 Comm | 0.0078924 | 0.0078924 | 0.0078924 | 0.0 | 2.66 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.02 Modify | 0.00026846 | 0.00026846 | 0.00026846 | 0.0 | 0.09 Other | | 0.02368 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27721 -524.78272 -524.78272 32.482324 38.439219 -14.121723 73.129475 -524.78272 0 27800 -524.78273 -524.78273 -0.15841283 -0.22768722 0.038987352 -0.28653862 -524.78273 0 27887 -524.78273 -524.78273 -0.0013551407 -0.0035276932 0.010726528 -0.011264257 -524.78273 0 Loop time of 0.14347 on 1 procs for 166 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 = -524.78271915 -524.782726974 -524.782726974 Force two-norm initial, final = 0.0670125 1.93388e-05 Force max component initial, final = 0.0580648 8.94378e-06 Final line search alpha, max atom move = 1 8.94378e-06 Iterations, force evaluations = 166 332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1257 | 0.1257 | 0.1257 | 0.0 | 87.61 Neigh | 0.0023749 | 0.0023749 | 0.0023749 | 0.0 | 1.66 Comm | 0.0038521 | 0.0038521 | 0.0038521 | 0.0 | 2.68 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.01 Modify | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.09 Other | | 0.0114 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27887 -524.78279 -524.78279 31.255094 37.897612 -16.302534 72.170203 -524.78279 0 27900 -524.7828 -524.7828 -5.8365764 -33.414979 13.498075 2.4071744 -524.7828 0 28000 -524.7828 -524.7828 -0.81166342 1.1703379 -2.7661272 -0.839201 -524.7828 0 28100 -524.7828 -524.7828 0.80525336 0.17098223 1.0875172 1.1572607 -524.7828 0 28200 -524.7828 -524.7828 0.17012144 0.40204696 0.28263589 -0.17431852 -524.7828 0 28300 -524.7828 -524.7828 0.0015319789 -0.045034129 0.038385533 0.011244533 -524.7828 0 28400 -524.7828 -524.7828 1.5403497e-05 1.2600361e-05 1.6853002e-05 1.6757129e-05 -524.7828 0 28412 -524.7828 -524.7828 1.5795322e-07 -6.2716147e-05 0.00014390798 -8.0717976e-05 -524.7828 0 Loop time of 0.446901 on 1 procs for 525 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.782792743 -524.782800512 -524.782800512 Force two-norm initial, final = 0.0665341 1.40807e-07 Force max component initial, final = 0.0573045 1.1427e-07 Final line search alpha, max atom move = 1 1.1427e-07 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39652 | 0.39652 | 0.39652 | 0.0 | 88.73 Neigh | 0.0023603 | 0.0023603 | 0.0023603 | 0.0 | 0.53 Comm | 0.011751 | 0.011751 | 0.011751 | 0.0 | 2.63 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.09 Other | | 0.03579 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28412 -524.7831 -524.7831 28.040358 32.924083 -18.873392 70.070384 -524.7831 0 28500 -524.78311 -524.78311 -0.046725643 0.25195878 -0.2783588 -0.11377691 -524.78311 0 28600 -524.78311 -524.78311 0.1144104 0.062286347 0.18863298 0.092311867 -524.78311 0 28662 -524.78311 -524.78311 0.024206743 0.022653872 0.010565643 0.039400713 -524.78311 0 Loop time of 0.215349 on 1 procs for 250 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 = -524.783101918 -524.783109448 -524.783109448 Force two-norm initial, final = 0.0639191 3.72037e-05 Force max component initial, final = 0.0556385 3.12854e-05 Final line search alpha, max atom move = 1 3.12854e-05 Iterations, force evaluations = 250 500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18982 | 0.18982 | 0.18982 | 0.0 | 88.14 Neigh | 0.0023806 | 0.0023806 | 0.0023806 | 0.0 | 1.11 Comm | 0.0057528 | 0.0057528 | 0.0057528 | 0.0 | 2.67 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.01 Modify | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.08 Other | | 0.01719 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28662 -524.78367 -524.78367 22.645169 23.121317 -21.853513 66.667702 -524.78367 0 28700 -524.78367 -524.78367 0.64671834 0.86715682 0.5052285 0.5677697 -524.78367 0 28800 -524.78367 -524.78367 -0.083290283 -0.083735799 -0.023723561 -0.14241149 -524.78367 0 28900 -524.78367 -524.78367 0.042015976 -0.002398147 0.05015194 0.078294134 -524.78367 0 28987 -524.78367 -524.78367 -0.0054120552 -0.005580887 -0.0047805087 -0.00587477 -524.78367 0 Loop time of 0.278941 on 1 procs for 325 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 = -524.78366699 -524.783674199 -524.783674199 Force two-norm initial, final = 0.0595049 9.26877e-06 Force max component initial, final = 0.0529377 4.66484e-06 Final line search alpha, max atom move = 1 4.66484e-06 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24574 | 0.24574 | 0.24574 | 0.0 | 88.10 Neigh | 0.0032005 | 0.0032005 | 0.0032005 | 0.0 | 1.15 Comm | 0.0074804 | 0.0074804 | 0.0074804 | 0.0 | 2.68 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.01 Modify | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.10 Other | | 0.02221 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 28987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28987 -524.78452 -524.78452 15.424387 9.4380995 -25.21315 62.048213 -524.78452 0 29000 -524.78453 -524.78453 -4.7729153 -11.262166 4.1383797 -7.1949591 -524.78453 0 29100 -524.78453 -524.78453 -0.25868928 -0.33557511 0.057688418 -0.49818114 -524.78453 0 29200 -524.78453 -524.78453 -0.12832537 -0.018064582 -0.1086656 -0.25824592 -524.78453 0 29300 -524.78453 -524.78453 -0.043408561 -0.022079592 -0.029987171 -0.078158921 -524.78453 0 29400 -524.78453 -524.78453 -0.0001913646 0.0038668491 0.0056082528 -0.010049196 -524.78453 0 29500 -524.78453 -524.78453 -2.3391029e-08 1.8644947e-07 4.5808704e-07 -7.1470959e-07 -524.78453 0 29559 -524.78453 -524.78453 -1.2947684e-06 3.5653866e-07 -2.9602413e-06 -1.2806027e-06 -524.78453 0 Loop time of 0.48658 on 1 procs for 572 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 = -524.784519832 -524.784526801 -524.784526801 Force two-norm initial, final = 0.0548742 2.61795e-09 Force max component initial, final = 0.0492704 2.3507e-09 Final line search alpha, max atom move = 1 2.3507e-09 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4317 | 0.4317 | 0.4317 | 0.0 | 88.72 Neigh | 0.0023627 | 0.0023627 | 0.0023627 | 0.0 | 0.49 Comm | 0.012861 | 0.012861 | 0.012861 | 0.0 | 2.64 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.10 Other | | 0.0391 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29559 -524.7857 -524.7857 7.2860755 -6.178638 -28.748348 56.785212 -524.7857 0 29600 -524.78571 -524.78571 2.381891 2.4235644 1.6917694 3.0303392 -524.78571 0 29700 -524.78571 -524.78571 0.26953124 -0.9592842 0.6830725 1.0848054 -524.78571 0 29800 -524.78571 -524.78571 0.03868094 -0.17613189 0.91019446 -0.61801974 -524.78571 0 29900 -524.78571 -524.78571 -0.21029411 0.080934657 -0.2295386 -0.48227839 -524.78571 0 30000 -524.78571 -524.78571 0.01162063 0.043533999 0.098577302 -0.10724941 -524.78571 0 30039 -524.78571 -524.78571 -0.0096751105 -0.024491707 -0.095457848 0.090924224 -524.78571 0 Loop time of 0.409359 on 1 procs for 480 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.785700232 -524.785707267 -524.785707267 Force two-norm initial, final = 0.052344 0.000126291 Force max component initial, final = 0.0450918 7.58025e-05 Final line search alpha, max atom move = 1 7.58025e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36287 | 0.36287 | 0.36287 | 0.0 | 88.64 Neigh | 0.0023663 | 0.0023663 | 0.0023663 | 0.0 | 0.58 Comm | 0.010848 | 0.010848 | 0.010848 | 0.0 | 2.65 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.09 Other | | 0.03286 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30039 -524.78725 -524.78725 -0.92810082 -21.793489 -32.402111 51.411298 -524.78725 0 30100 -524.78726 -524.78726 1.8103603 2.7644876 1.5279808 1.1386126 -524.78726 0 30200 -524.78726 -524.78726 0.27998587 0.20159446 0.48594832 0.15241483 -524.78726 0 30300 -524.78726 -524.78726 -0.037532821 -0.016891273 -0.093757789 -0.001949402 -524.78726 0 30389 -524.78726 -524.78726 0.0031282643 -0.023108316 0.02956616 0.0029269487 -524.78726 0 Loop time of 0.298675 on 1 procs for 350 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 = -524.787250923 -524.787258377 -524.787258377 Force two-norm initial, final = 0.0532111 3.44005e-05 Force max component initial, final = 0.0408248 2.34783e-05 Final line search alpha, max atom move = 1 2.34783e-05 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26425 | 0.26425 | 0.26425 | 0.0 | 88.47 Neigh | 0.0015936 | 0.0015936 | 0.0015936 | 0.0 | 0.53 Comm | 0.0080302 | 0.0080302 | 0.0080302 | 0.0 | 2.69 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.10 Other | | 0.02446 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30389 -524.78921 -524.78921 -8.4419402 -35.706051 -35.704714 46.084944 -524.78921 0 30400 -524.78922 -524.78922 -0.12758477 3.7947878 -3.4457872 -0.7317549 -524.78922 0 30500 -524.78922 -524.78922 -0.47543964 -0.50190447 -1.1331575 0.20874305 -524.78922 0 30600 -524.78922 -524.78922 0.05544164 0.081704587 0.046983016 0.037637318 -524.78922 0 30700 -524.78922 -524.78922 -0.015349503 -0.018737153 -0.01227999 -0.015031365 -524.78922 0 30800 -524.78922 -524.78922 -4.6920368e-06 2.2940571e-05 1.4310216e-05 -5.1326897e-05 -524.78922 0 30877 -524.78922 -524.78922 6.3473329e-07 7.5569196e-07 1.0393253e-06 1.0918256e-07 -524.78922 0 Loop time of 0.416581 on 1 procs for 488 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.789212177 -524.789220452 -524.789220452 Force two-norm initial, final = 0.0565253 1.11585e-09 Force max component initial, final = 0.0365953 8.25319e-10 Final line search alpha, max atom move = 1 8.25319e-10 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3687 | 0.3687 | 0.3687 | 0.0 | 88.51 Neigh | 0.0024049 | 0.0024049 | 0.0024049 | 0.0 | 0.58 Comm | 0.011151 | 0.011151 | 0.011151 | 0.0 | 2.68 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.01 Modify | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.10 Other | | 0.03386 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30877 -524.79162 -524.79162 -14.786429 -46.809328 -38.922851 41.372893 -524.79162 0 30900 -524.79163 -524.79163 -3.1229301 -2.2518273 -9.4423461 2.3253831 -524.79163 0 31000 -524.79163 -524.79163 0.12655186 0.093559892 0.03466154 0.25143413 -524.79163 0 31100 -524.79163 -524.79163 -0.016292374 -0.0048323348 -0.076333688 0.032288902 -524.79163 0 31167 -524.79163 -524.79163 -0.0012398118 -0.0028467029 -0.002326646 0.0014539134 -524.79163 0 Loop time of 0.250655 on 1 procs for 290 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 = -524.791617864 -524.791627138 -524.791627138 Force two-norm initial, final = 0.0609042 4.07622e-06 Force max component initial, final = 0.0371704 2.26054e-06 Final line search alpha, max atom move = 1 2.26054e-06 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21993 | 0.21993 | 0.21993 | 0.0 | 87.74 Neigh | 0.0033863 | 0.0033863 | 0.0033863 | 0.0 | 1.35 Comm | 0.0067782 | 0.0067782 | 0.0067782 | 0.0 | 2.70 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.02 Modify | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.09 Other | | 0.02029 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 31167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31167 -524.79449 -524.79449 -19.685186 -54.595427 -41.814947 37.354816 -524.79449 0 31200 -524.7945 -524.7945 -2.0780492 -0.48322684 -2.6592413 -3.0916796 -524.7945 0 31300 -524.7945 -524.7945 0.0064518669 0.046777297 -0.031730222 0.0043085262 -524.7945 0 31354 -524.7945 -524.7945 0.0012610273 0.0016357013 0.010545777 -0.0083983961 -524.7945 0 Loop time of 0.16148 on 1 procs for 187 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 = -524.794492266 -524.794502587 -524.794502587 Force two-norm initial, final = 0.0647781 1.0805e-05 Force max component initial, final = 0.0433529 8.37412e-06 Final line search alpha, max atom move = 1 8.37412e-06 Iterations, force evaluations = 187 374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14155 | 0.14155 | 0.14155 | 0.0 | 87.66 Neigh | 0.0023937 | 0.0023937 | 0.0023937 | 0.0 | 1.48 Comm | 0.0043969 | 0.0043969 | 0.0043969 | 0.0 | 2.72 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.02 Modify | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.08 Other | | 0.01298 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31354 -524.79785 -524.79785 -23.071467 -58.915684 -44.364213 34.065494 -524.79785 0 31400 -524.79786 -524.79786 -0.060287001 -0.11884894 -0.17527783 0.11326577 -524.79786 0 31500 -524.79786 -524.79786 -0.04181508 -0.10943835 0.015882157 -0.031889052 -524.79786 0 31571 -524.79786 -524.79786 0.00078947016 -0.0028199124 0.0060194277 -0.00083110484 -524.79786 0 Loop time of 0.185938 on 1 procs for 217 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 = -524.797848787 -524.79786005 -524.79786005 Force two-norm initial, final = 0.0673112 5.36059e-06 Force max component initial, final = 0.0467829 4.7798e-06 Final line search alpha, max atom move = 1 4.7798e-06 Iterations, force evaluations = 217 434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16402 | 0.16402 | 0.16402 | 0.0 | 88.21 Neigh | 0.0016308 | 0.0016308 | 0.0016308 | 0.0 | 0.88 Comm | 0.0049841 | 0.0049841 | 0.0049841 | 0.0 | 2.68 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.01 Modify | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.10 Other | | 0.01509 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31571 -524.80169 -524.80169 -25.062292 -60.026677 -46.628238 31.468038 -524.80169 0 31600 -524.8017 -524.8017 -0.23036969 1.5430119 -4.7192112 2.4850903 -524.8017 0 31700 -524.8017 -524.8017 -0.0027048529 -0.067260259 0.029980098 0.029165602 -524.8017 0 31800 -524.8017 -524.8017 0.00061942207 0.0005938216 0.00071516301 0.00054928161 -524.8017 0 31894 -524.8017 -524.8017 -4.1598313e-06 8.1243081e-06 7.3937165e-06 -2.7997519e-05 -524.8017 0 Loop time of 0.275799 on 1 procs for 323 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.801689635 -524.801701648 -524.801701648 Force two-norm initial, final = 0.0682939 2.5383e-08 Force max component initial, final = 0.0476645 2.22309e-08 Final line search alpha, max atom move = 1 2.22309e-08 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24405 | 0.24405 | 0.24405 | 0.0 | 88.49 Neigh | 0.0016081 | 0.0016081 | 0.0016081 | 0.0 | 0.58 Comm | 0.0073755 | 0.0073755 | 0.0073755 | 0.0 | 2.67 Output | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.01 Modify | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.09 Other | | 0.02247 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31894 -524.80601 -524.80601 -25.841769 -58.325956 -48.623093 29.42374 -524.80601 0 31900 -524.80602 -524.80602 3.5025237 5.4057439 1.0979265 4.0039007 -524.80602 0 32000 -524.80602 -524.80602 0.042692069 0.0072944217 0.051645852 0.069135933 -524.80602 0 32030 -524.80602 -524.80602 0.027133402 0.011689859 0.041633068 0.028077278 -524.80602 0 Loop time of 0.117452 on 1 procs for 136 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 = -524.806006435 -524.806018961 -524.806018961 Force two-norm initial, final = 0.0678069 4.13632e-05 Force max component initial, final = 0.0463133 3.30582e-05 Final line search alpha, max atom move = 1 3.30582e-05 Iterations, force evaluations = 136 272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.103 | 0.103 | 0.103 | 0.0 | 87.70 Neigh | 0.0016351 | 0.0016351 | 0.0016351 | 0.0 | 1.39 Comm | 0.0032239 | 0.0032239 | 0.0032239 | 0.0 | 2.74 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.02 Modify | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.08 Other | | 0.009468 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32030 -524.81078 -524.81078 -25.600628 -54.304156 -50.329473 27.831745 -524.81078 0 32100 -524.81079 -524.81079 0.043308028 0.12264288 -0.23948311 0.24676431 -524.81079 0 32200 -524.81079 -524.81079 0.0060196215 0.0024110989 0.020574387 -0.0049266218 -524.81079 0 32253 -524.81079 -524.81079 -0.0076879694 0.00042324868 -0.010884123 -0.012603034 -524.81079 0 Loop time of 0.194689 on 1 procs for 223 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 = -524.810781316 -524.810794118 -524.810794118 Force two-norm initial, final = 0.066127 1.35381e-05 Force max component initial, final = 0.0431191 1.00069e-05 Final line search alpha, max atom move = 1 1.00069e-05 Iterations, force evaluations = 223 446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17188 | 0.17188 | 0.17188 | 0.0 | 88.28 Neigh | 0.0015919 | 0.0015919 | 0.0015919 | 0.0 | 0.82 Comm | 0.0052502 | 0.0052502 | 0.0052502 | 0.0 | 2.70 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.02 Modify | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.09 Other | | 0.01577 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32253 -524.81599 -524.81599 -24.664629 -48.50701 -51.930486 26.443609 -524.81599 0 32300 -524.816 -524.816 -0.0069194351 -0.41468731 0.23541669 0.15851232 -524.816 0 32369 -524.816 -524.816 -0.0017094386 0.012513873 -0.015659857 -0.001982332 -524.816 0 Loop time of 0.100368 on 1 procs for 116 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 = -524.815988253 -524.81600112 -524.81600112 Force two-norm initial, final = 0.0636972 1.98015e-05 Force max component initial, final = 0.0412336 1.24341e-05 Final line search alpha, max atom move = 1 1.24341e-05 Iterations, force evaluations = 116 232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.087874 | 0.087874 | 0.087874 | 0.0 | 87.55 Neigh | 0.0016026 | 0.0016026 | 0.0016026 | 0.0 | 1.60 Comm | 0.002754 | 0.002754 | 0.002754 | 0.0 | 2.74 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.01 Modify | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.10 Other | | 0.008029 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32369 -524.82159 -524.82159 -23.160209 -41.381146 -53.326086 25.226604 -524.82159 0 32400 -524.82161 -524.82161 0.37890575 0.59368605 0.59106599 -0.048034771 -524.82161 0 32500 -524.82161 -524.82161 0.002402742 0.011790621 0.0072029912 -0.011785386 -524.82161 0 32590 -524.82161 -524.82161 2.7489892e-05 -6.5518418e-06 1.7412492e-05 7.1609027e-05 -524.82161 0 Loop time of 0.18905 on 1 procs for 221 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 = -524.821594422 -524.821607185 -524.821607185 Force two-norm initial, final = 0.0608701 7.2782e-08 Force max component initial, final = 0.0423411 5.68562e-08 Final line search alpha, max atom move = 1 5.68562e-08 Iterations, force evaluations = 221 442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16678 | 0.16678 | 0.16678 | 0.0 | 88.22 Neigh | 0.001605 | 0.001605 | 0.001605 | 0.0 | 0.85 Comm | 0.0050886 | 0.0050886 | 0.0050886 | 0.0 | 2.69 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.01 Modify | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.10 Other | | 0.01537 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32590 -524.82756 -524.82756 -21.33993 -33.411419 -54.58247 23.974097 -524.82756 0 32600 -524.82757 -524.82757 -1.019514 0.41924484 -2.6053402 -0.87244673 -524.82757 0 32700 -524.82757 -524.82757 0.00092561284 0.0098140821 0.0075159619 -0.014553205 -524.82757 0 32737 -524.82757 -524.82757 0.084902654 0.063028426 0.055036449 0.13664309 -524.82757 0 Loop time of 0.126833 on 1 procs for 147 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 = -524.827561484 -524.827574013 -524.827574013 Force two-norm initial, final = 0.0580497 0.000129292 Force max component initial, final = 0.043338 0.000108491 Final line search alpha, max atom move = 1 0.000108491 Iterations, force evaluations = 147 294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11151 | 0.11151 | 0.11151 | 0.0 | 87.92 Neigh | 0.001595 | 0.001595 | 0.001595 | 0.0 | 1.26 Comm | 0.0033824 | 0.0033824 | 0.0033824 | 0.0 | 2.67 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.03 Modify | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.10 Other | | 0.01018 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32737 -524.83385 -524.83385 -19.29434 -24.870424 -55.713947 22.70135 -524.83385 0 32800 -524.83386 -524.83386 -0.17403124 -0.11348559 -0.23206385 -0.17654426 -524.83386 0 32900 -524.83386 -524.83386 -0.00027737502 0.00029167311 -0.0015518006 0.00042800242 -524.83386 0 32928 -524.83386 -524.83386 -0.00046703188 -0.00068336037 0.00010492921 -0.00082266449 -524.83386 0 Loop time of 0.164187 on 1 procs for 191 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.8338467 -524.833858902 -524.833858902 Force two-norm initial, final = 0.0555606 8.90442e-07 Force max component initial, final = 0.0442357 6.53163e-07 Final line search alpha, max atom move = 1 6.53163e-07 Iterations, force evaluations = 191 382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14463 | 0.14463 | 0.14463 | 0.0 | 88.09 Neigh | 0.0015931 | 0.0015931 | 0.0015931 | 0.0 | 0.97 Comm | 0.0044305 | 0.0044305 | 0.0044305 | 0.0 | 2.70 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.02 Modify | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.10 Other | | 0.01335 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32928 -524.8404 -524.8404 -17.42231 -16.267883 -56.895623 20.896577 -524.8404 0 33000 -524.84042 -524.84042 -0.022003381 -0.081231932 0.022017131 -0.0067953423 -524.84042 0 33100 -524.84042 -524.84042 0.00028446457 -0.00087481837 0.0030790796 -0.0013508675 -524.84042 0 33200 -524.84042 -524.84042 -8.921767e-06 -3.1340284e-05 -3.1512642e-05 3.6087625e-05 -524.84042 0 33216 -524.84042 -524.84042 -5.7388984e-05 -3.0851011e-05 -8.2757934e-05 -5.8558005e-05 -524.84042 0 Loop time of 0.246903 on 1 procs for 288 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 = -524.840403857 -524.840415679 -524.840415679 Force two-norm initial, final = 0.0537138 8.42251e-08 Force max component initial, final = 0.0451734 6.57076e-08 Final line search alpha, max atom move = 1 6.57076e-08 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21838 | 0.21838 | 0.21838 | 0.0 | 88.45 Neigh | 0.0015953 | 0.0015953 | 0.0015953 | 0.0 | 0.65 Comm | 0.0066195 | 0.0066195 | 0.0066195 | 0.0 | 2.68 Output | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.01 Modify | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.09 Other | | 0.02004 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 33216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33216 -524.84718 -524.84718 -15.582815 -7.6569955 -57.98504 18.89359 -524.84718 0 33300 -524.8472 -524.8472 0.19553706 0.77670916 0.098040268 -0.28813826 -524.8472 0 33400 -524.8472 -524.8472 0.0081196986 -0.0022641899 0.0070347843 0.019588501 -524.8472 0 33500 -524.8472 -524.8472 0.0011970115 0.002284202 0.002945903 -0.0016390704 -524.8472 0 33529 -524.8472 -524.8472 -0.0007017413 -0.0019789095 0.00037678507 -0.00050309949 -524.8472 0 Loop time of 0.267598 on 1 procs for 313 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.847184078 -524.847195484 -524.847195484 Force two-norm initial, final = 0.0526171 1.68489e-06 Force max component initial, final = 0.0460378 1.57116e-06 Final line search alpha, max atom move = 1 1.57116e-06 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23673 | 0.23673 | 0.23673 | 0.0 | 88.47 Neigh | 0.0015981 | 0.0015981 | 0.0015981 | 0.0 | 0.60 Comm | 0.0071371 | 0.0071371 | 0.0071371 | 0.0 | 2.67 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.01 Modify | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.08 Other | | 0.02187 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 33529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33529 -524.85414 -524.85414 -13.95374 0.70123038 -59.054029 16.49158 -524.85414 0 33600 -524.85415 -524.85415 -0.045697074 -0.021046988 -0.042208279 -0.073835954 -524.85415 0 33603 -524.85415 -524.85415 0.0099450076 -0.0010578667 0.013356706 0.017536184 -524.85415 0 Loop time of 0.0656381 on 1 procs for 74 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 = -524.854136416 -524.854147392 -524.854147392 Force two-norm initial, final = 0.0523465 2.39176e-05 Force max component initial, final = 0.046886 1.39226e-05 Final line search alpha, max atom move = 1 1.39226e-05 Iterations, force evaluations = 74 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056207 | 0.056207 | 0.056207 | 0.0 | 85.63 Neigh | 0.002399 | 0.002399 | 0.002399 | 0.0 | 3.65 Comm | 0.0018396 | 0.0018396 | 0.0018396 | 0.0 | 2.80 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.02 Modify | 6.7472e-05 | 6.7472e-05 | 6.7472e-05 | 0.0 | 0.10 Other | | 0.005113 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 33603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33603 -524.86121 -524.86121 -12.583076 8.6669635 -60.101279 13.685086 -524.86121 0 33700 -524.86122 -524.86122 -0.020198924 0.13981527 -0.18249654 -0.017915499 -524.86122 0 33800 -524.86122 -524.86122 0.078740052 0.10196268 0.0088119663 0.12544551 -524.86122 0 33900 -524.86122 -524.86122 -0.0027798115 0.010002133 -0.022379097 0.0040375298 -524.86122 0 33951 -524.86122 -524.86122 -0.0016616057 -0.017765217 0.0079756221 0.0048047779 -524.86122 0 Loop time of 0.295034 on 1 procs for 348 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 = -524.861208371 -524.861218921 -524.861218921 Force two-norm initial, final = 0.0528608 2.50194e-05 Force max component initial, final = 0.047717 1.41043e-05 Final line search alpha, max atom move = 1 1.41043e-05 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26231 | 0.26231 | 0.26231 | 0.0 | 88.91 Neigh | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.27 Comm | 0.0078018 | 0.0078018 | 0.0078018 | 0.0 | 2.64 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.01 Modify | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.10 Other | | 0.02379 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 33951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33951 -524.86835 -524.86835 -11.541443 16.115774 -61.164075 10.42397 -524.86835 0 34000 -524.86836 -524.86836 -0.90210334 -0.59554828 -1.3371447 -0.77361704 -524.86836 0 34100 -524.86836 -524.86836 -0.028379509 -0.13299284 0.071448983 -0.023594668 -524.86836 0 34139 -524.86836 -524.86836 0.037858854 0.022367496 0.065633989 0.025575078 -524.86836 0 Loop time of 0.160025 on 1 procs for 188 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.868346318 -524.868356446 -524.868356446 Force two-norm initial, final = 0.0540655 6.28295e-05 Force max component initial, final = 0.0485603 5.21099e-05 Final line search alpha, max atom move = 1 5.21099e-05 Iterations, force evaluations = 188 376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14194 | 0.14194 | 0.14194 | 0.0 | 88.70 Neigh | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.50 Comm | 0.0042875 | 0.0042875 | 0.0042875 | 0.0 | 2.68 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.02 Modify | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.08 Other | | 0.01285 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 34139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34139 -524.8755 -524.8755 -10.772213 23.050948 -62.165327 6.7977406 -524.8755 0 34200 -524.87551 -524.87551 0.64445764 0.43027471 0.58082923 0.92226897 -524.87551 0 34266 -524.87551 -524.87551 -0.064300215 -0.11864223 0.0044337774 -0.078692196 -524.87551 0 Loop time of 0.108478 on 1 procs for 127 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 = -524.875495806 -524.875505544 -524.875505544 Force two-norm initial, final = 0.055796 0.00012369 Force max component initial, final = 0.0493548 9.41915e-05 Final line search alpha, max atom move = 1 9.41915e-05 Iterations, force evaluations = 127 254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.095921 | 0.095921 | 0.095921 | 0.0 | 88.42 Neigh | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.73 Comm | 0.0028796 | 0.0028796 | 0.0028796 | 0.0 | 2.65 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.01 Modify | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.10 Other | | 0.008764 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 34266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34266 -524.8826 -524.8826 -10.462242 29.188666 -63.281111 2.7057183 -524.8826 0 34300 -524.88261 -524.88261 -1.8041417 -2.3101833 -0.089633194 -3.0126086 -524.88261 0 34400 -524.88261 -524.88261 0.067807538 0.29831587 0.16326849 -0.25816174 -524.88261 0 34500 -524.88261 -524.88261 0.10811626 0.11097782 0.081597745 0.13177322 -524.88261 0 34569 -524.88261 -524.88261 0.0059586948 0.0017874321 0.023157199 -0.007068547 -524.88261 0 Loop time of 0.258135 on 1 procs for 303 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 = -524.882601914 -524.882611291 -524.882611291 Force two-norm initial, final = 0.0579586 2.10612e-05 Force max component initial, final = 0.0502403 1.83853e-05 Final line search alpha, max atom move = 1 1.83853e-05 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22942 | 0.22942 | 0.22942 | 0.0 | 88.87 Neigh | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.30 Comm | 0.0068643 | 0.0068643 | 0.0068643 | 0.0 | 2.66 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.02 Modify | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.09 Other | | 0.02081 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 34569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34569 -524.88961 -524.88961 -10.266251 34.961265 -64.308566 -1.4514527 -524.88961 0 34600 -524.88962 -524.88962 -1.136413 -0.32909383 -3.056322 -0.023823225 -524.88962 0 34700 -524.88962 -524.88962 -0.24559193 -0.4554434 -0.23456993 -0.046762471 -524.88962 0 34800 -524.88962 -524.88962 -0.026859611 -0.091523495 -0.011492464 0.022437126 -524.88962 0 34817 -524.88962 -524.88962 -0.025705278 -0.039670344 0.0042945908 -0.041740081 -524.88962 0 Loop time of 0.21071 on 1 procs for 248 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 = -524.889609504 -524.889618528 -524.889618528 Force two-norm initial, final = 0.0604259 5.0416e-05 Force max component initial, final = 0.0510556 3.31378e-05 Final line search alpha, max atom move = 1 3.31378e-05 Iterations, force evaluations = 248 496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1873 | 0.1873 | 0.1873 | 0.0 | 88.89 Neigh | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 0.37 Comm | 0.0055223 | 0.0055223 | 0.0055223 | 0.0 | 2.62 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.02 Modify | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.09 Other | | 0.01689 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 34817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34817 -524.89646 -524.89646 -10.421364 39.942738 -65.354965 -5.8518639 -524.89646 0 34900 -524.89647 -524.89647 -0.015330117 -0.67191405 0.54055011 0.085373589 -524.89647 0 35000 -524.89647 -524.89647 -0.0049318778 0.035040392 -0.1457887 0.095952676 -524.89647 0 35100 -524.89647 -524.89647 0.0064128732 0.044079209 0.021426315 -0.046266904 -524.89647 0 35148 -524.89647 -524.89647 0.03823373 0.016656168 0.062373237 0.035671785 -524.89647 0 Loop time of 0.281195 on 1 procs for 331 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 = -524.896463417 -524.896472115 -524.896472115 Force two-norm initial, final = 0.063021 6.22342e-05 Force max component initial, final = 0.0518859 4.95196e-05 Final line search alpha, max atom move = 1 4.95196e-05 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25005 | 0.25005 | 0.25005 | 0.0 | 88.92 Neigh | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.28 Comm | 0.007432 | 0.007432 | 0.007432 | 0.0 | 2.64 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.02 Modify | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.09 Other | | 0.02262 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 35148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35148 -524.90311 -524.90311 -10.668557 44.41348 -66.291184 -10.127965 -524.90311 0 35200 -524.90312 -524.90312 1.9305179 2.1862295 2.7701643 0.83516004 -524.90312 0 35300 -524.90312 -524.90312 0.45511977 1.0218047 -0.0077797324 0.3513343 -524.90312 0 35400 -524.90312 -524.90312 -0.030691482 -0.13681683 0.012275701 0.03246668 -524.90312 0 35443 -524.90312 -524.90312 -0.013149955 -0.020790134 -0.052333718 0.033673986 -524.90312 0 Loop time of 0.250942 on 1 procs for 295 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 = -524.903108798 -524.903117177 -524.903117177 Force two-norm initial, final = 0.065644 5.76996e-05 Force max component initial, final = 0.0526288 4.15487e-05 Final line search alpha, max atom move = 1 4.15487e-05 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22305 | 0.22305 | 0.22305 | 0.0 | 88.88 Neigh | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 0.32 Comm | 0.0066597 | 0.0066597 | 0.0066597 | 0.0 | 2.65 Output | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.01 Modify | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.09 Other | | 0.02018 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 35443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35443 -524.90949 -524.90949 -11.146973 48.218463 -67.351787 -14.307594 -524.90949 0 35500 -524.9095 -524.9095 0.62712611 1.7086126 0.23340395 -0.060638273 -524.9095 0 35600 -524.9095 -524.9095 0.86196638 0.89430426 0.91169903 0.77989586 -524.9095 0 35700 -524.9095 -524.9095 0.042966054 -0.050449526 0.1223745 0.056973188 -524.9095 0 35789 -524.9095 -524.9095 -0.0012038773 -0.043988634 0.018202586 0.022174416 -524.9095 0 Loop time of 0.294994 on 1 procs for 346 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 = -524.909491305 -524.909499357 -524.909499357 Force two-norm initial, final = 0.0682912 5.15953e-05 Force max component initial, final = 0.0534704 3.49213e-05 Final line search alpha, max atom move = 1 3.49213e-05 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26246 | 0.26246 | 0.26246 | 0.0 | 88.97 Neigh | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 0.27 Comm | 0.0077271 | 0.0077271 | 0.0077271 | 0.0 | 2.62 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.01 Modify | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.09 Other | | 0.02371 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 2 Dangerous builds = 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 : 35789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35789 -524.91556 -524.91556 -11.603419 51.500586 -68.167575 -18.143267 -524.91556 0 35800 -524.91556 -524.91556 8.0085429 5.5167628 7.8950409 10.613825 -524.91556 0 35900 -524.91557 -524.91557 -0.59088995 -0.81258126 -0.482522 -0.47756659 -524.91557 0 36000 -524.91557 -524.91557 0.066511392 0.08192035 0.047228467 0.070385358 -524.91557 0 36100 -524.91557 -524.91557 -0.047637927 -0.059098589 0.0088463443 -0.092661536 -524.91557 0 36154 -524.91557 -524.91557 0.0012001016 0.0008887195 0.00061384947 0.0020977359 -524.91557 0 Loop time of 0.310266 on 1 procs for 365 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 = -524.915557367 -524.915565068 -524.915565068 Force two-norm initial, final = 0.0706856 2.20533e-06 Force max component initial, final = 0.0541176 1.66537e-06 Final line search alpha, max atom move = 1 1.66537e-06 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27595 | 0.27595 | 0.27595 | 0.0 | 88.94 Neigh | 0.00078988 | 0.00078988 | 0.00078988 | 0.0 | 0.25 Comm | 0.0082066 | 0.0082066 | 0.0082066 | 0.0 | 2.65 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.02 Modify | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.09 Other | | 0.02498 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 2 Dangerous builds = 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 : 36154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36154 -524.92125 -524.92125 -11.999071 54.391859 -68.973289 -21.415784 -524.92125 0 36200 -524.92126 -524.92126 0.54450578 0.70573404 1.3741472 -0.44636388 -524.92126 0 36300 -524.92126 -524.92126 0.099926301 0.083516329 0.11426967 0.10199291 -524.92126 0 36400 -524.92126 -524.92126 0.010490752 -0.0053902439 0.026581937 0.010280561 -524.92126 0 36500 -524.92126 -524.92126 0.00015286426 -3.3614656e-05 0.00033936163 0.00015284582 -524.92126 0 36566 -524.92126 -524.92126 1.007217e-05 9.7645398e-06 9.8329879e-06 1.0618981e-05 -524.92126 0 Loop time of 0.350696 on 1 procs for 412 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 = -524.921254492 -524.921261779 -524.921261779 Force two-norm initial, final = 0.0729278 1.41966e-08 Force max component initial, final = 0.0547568 8.43022e-09 Final line search alpha, max atom move = 1 8.43022e-09 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31131 | 0.31131 | 0.31131 | 0.0 | 88.77 Neigh | 0.0016248 | 0.0016248 | 0.0016248 | 0.0 | 0.46 Comm | 0.0092487 | 0.0092487 | 0.0092487 | 0.0 | 2.64 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.00032139 | 0.00032139 | 0.00032139 | 0.0 | 0.09 Other | | 0.02814 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 36566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36566 -524.92653 -524.92653 -12.239404 56.833786 -69.647314 -23.904685 -524.92653 0 36600 -524.92654 -524.92654 -0.5417559 2.4796555 0.49711595 -4.6020391 -524.92654 0 36700 -524.92654 -524.92654 0.18070174 0.1829413 0.012007138 0.34715678 -524.92654 0 36800 -524.92654 -524.92654 0.14577181 0.028171158 0.10365017 0.30549409 -524.92654 0 36841 -524.92654 -524.92654 -0.0412927 -0.063912111 -0.064311255 0.0043452666 -524.92654 0 Loop time of 0.236773 on 1 procs for 275 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.926531481 -524.926538287 -524.926538287 Force two-norm initial, final = 0.0748128 8.25774e-05 Force max component initial, final = 0.0552914 5.10563e-05 Final line search alpha, max atom move = 1 5.10563e-05 Iterations, force evaluations = 275 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20884 | 0.20884 | 0.20884 | 0.0 | 88.20 Neigh | 0.0023849 | 0.0023849 | 0.0023849 | 0.0 | 1.01 Comm | 0.0063508 | 0.0063508 | 0.0063508 | 0.0 | 2.68 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.02 Modify | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.09 Other | | 0.01894 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 36841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36841 -524.93134 -524.93134 -12.270228 58.874333 -70.248959 -25.436058 -524.93134 0 36900 -524.93134 -524.93134 -0.21628222 -1.538166 2.0512498 -1.1619305 -524.93134 0 37000 -524.93135 -524.93135 0.17561817 0.17280707 0.66964809 -0.31560064 -524.93135 0 37100 -524.93135 -524.93135 0.035370157 0.2401674 -0.068569939 -0.065486987 -524.93135 0 37200 -524.93135 -524.93135 0.22400881 0.16922174 0.32053317 0.18227153 -524.93135 0 37270 -524.93135 -524.93135 -0.00090500863 -0.00022072549 6.3558541e-05 -0.0025578589 -524.93135 0 Loop time of 0.364193 on 1 procs for 429 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.931338783 -524.931345037 -524.931345037 Force two-norm initial, final = 0.0763119 2.35886e-06 Force max component initial, final = 0.0557686 2.03061e-06 Final line search alpha, max atom move = 1 2.03061e-06 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32403 | 0.32403 | 0.32403 | 0.0 | 88.97 Neigh | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.22 Comm | 0.0095985 | 0.0095985 | 0.0095985 | 0.0 | 2.64 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.09 Other | | 0.02939 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 2 Dangerous builds = 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 : 37270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37270 -524.93563 -524.93563 -11.878977 60.774 -70.561945 -25.848987 -524.93563 0 37300 -524.93563 -524.93563 -0.83718604 -1.6036254 -0.24990717 -0.65802555 -524.93563 0 37400 -524.93563 -524.93563 -0.037997816 -5.0671319e-05 0.061157373 -0.17510015 -524.93563 0 37500 -524.93563 -524.93563 0.020661701 0.063762386 -0.04543558 0.043658297 -524.93563 0 37600 -524.93563 -524.93563 -0.0014698329 0.0058372806 -0.0085342424 -0.0017125368 -524.93563 0 37700 -524.93563 -524.93563 1.497401e-06 -1.4806557e-05 1.6221508e-05 3.077252e-06 -524.93563 0 37795 -524.93563 -524.93563 -3.7120787e-08 -4.6058666e-07 -1.8323951e-07 5.3246381e-07 -524.93563 0 Loop time of 0.446063 on 1 procs for 525 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 = -524.935628837 -524.935634418 -524.935634418 Force two-norm initial, final = 0.0773605 6.0435e-10 Force max component initial, final = 0.0560166 4.22704e-10 Final line search alpha, max atom move = 1 4.22704e-10 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39703 | 0.39703 | 0.39703 | 0.0 | 89.01 Neigh | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.18 Comm | 0.011772 | 0.011772 | 0.011772 | 0.0 | 2.64 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.09 Other | | 0.036 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 2 Dangerous builds = 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 : 37795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37795 -524.93936 -524.93936 -11.124771 62.397331 -70.763841 -25.007804 -524.93936 0 37800 -524.93936 -524.93936 -10.941265 -8.7420553 -20.554372 -3.5273662 -524.93936 0 37900 -524.93936 -524.93936 -0.021022427 -0.0073364085 0.021649897 -0.077380769 -524.93936 0 37998 -524.93936 -524.93936 0.0014244546 0.0018898737 0.0009408242 0.0014426658 -524.93936 0 Loop time of 0.173747 on 1 procs for 203 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 = -524.93935624 -524.939361086 -524.939361086 Force two-norm initial, final = 0.0779677 2.05141e-06 Force max component initial, final = 0.0561764 1.50023e-06 Final line search alpha, max atom move = 1 1.50023e-06 Iterations, force evaluations = 203 406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15428 | 0.15428 | 0.15428 | 0.0 | 88.80 Neigh | 0.00079417 | 0.00079417 | 0.00079417 | 0.0 | 0.46 Comm | 0.0046034 | 0.0046034 | 0.0046034 | 0.0 | 2.65 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.02 Modify | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.08 Other | | 0.0139 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 2 Dangerous builds = 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 : 37998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37998 -524.94248 -524.94248 -9.9248983 63.856329 -70.774037 -22.856986 -524.94248 0 38000 -524.94248 -524.94248 -3.3865363 -2.4769872 -5.487861 -2.1947607 -524.94248 0 38100 -524.94248 -524.94248 -0.011065466 -0.020432526 -0.0058829179 -0.0068809548 -524.94248 0 38184 -524.94248 -524.94248 -0.0025329814 -0.00069107459 -0.0059301022 -0.00097776737 -524.94248 0 Loop time of 0.15889 on 1 procs for 186 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 = -524.94247818 -524.942482248 -524.942482248 Force two-norm initial, final = 0.0781632 4.99152e-06 Force max component initial, final = 0.0561841 4.70774e-06 Final line search alpha, max atom move = 1 4.70774e-06 Iterations, force evaluations = 186 372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14092 | 0.14092 | 0.14092 | 0.0 | 88.69 Neigh | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.51 Comm | 0.00421 | 0.00421 | 0.00421 | 0.0 | 2.65 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.01 Modify | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.09 Other | | 0.01279 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 2 Dangerous builds = 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 : 38184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38184 -524.94495 -524.94495 -8.278843 65.17433 -70.594745 -19.416113 -524.94495 0 38200 -524.94496 -524.94496 -6.8221552 -6.8704605 -5.1262703 -8.4697348 -524.94496 0 38300 -524.94496 -524.94496 0.003096604 0.043804237 -0.005328086 -0.029186339 -524.94496 0 38370 -524.94496 -524.94496 0.029755937 0.043262874 0.095459422 -0.049454484 -524.94496 0 Loop time of 0.158615 on 1 procs for 186 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 = -524.944954606 -524.944957906 -524.944957906 Force two-norm initial, final = 0.0780355 9.28092e-05 Force max component initial, final = 0.0560415 7.57822e-05 Final line search alpha, max atom move = 1 7.57822e-05 Iterations, force evaluations = 186 372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14076 | 0.14076 | 0.14076 | 0.0 | 88.74 Neigh | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.50 Comm | 0.004215 | 0.004215 | 0.004215 | 0.0 | 2.66 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.02 Modify | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.08 Other | | 0.0127 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 2 Dangerous builds = 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 : 38370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38370 -524.94675 -524.94675 -6.1793519 66.40657 -70.110997 -14.833628 -524.94675 0 38400 -524.94675 -524.94675 -0.51865006 -0.41590939 -0.56091086 -0.57912994 -524.94675 0 38500 -524.94675 -524.94675 -0.022870406 -0.047527202 -0.041053797 0.019969781 -524.94675 0 38506 -524.94675 -524.94675 -0.10508142 -0.082229702 -0.10936726 -0.12364728 -524.94675 0 Loop time of 0.117178 on 1 procs for 136 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 = -524.94674842 -524.946751035 -524.946751035 Force two-norm initial, final = 0.0776769 0.000154828 Force max component initial, final = 0.0556571 9.81566e-05 Final line search alpha, max atom move = 1 9.81566e-05 Iterations, force evaluations = 136 272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10298 | 0.10298 | 0.10298 | 0.0 | 87.89 Neigh | 0.0015662 | 0.0015662 | 0.0015662 | 0.0 | 1.34 Comm | 0.0031414 | 0.0031414 | 0.0031414 | 0.0 | 2.68 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.02 Modify | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.09 Other | | 0.009357 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 38506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38506 -524.94783 -524.94783 -3.9039057 67.321044 -69.747807 -9.2849545 -524.94783 0 38579 -524.94783 -524.94783 -0.035694904 -0.034180108 -0.037880897 -0.035023708 -524.94783 0 Loop time of 0.0625761 on 1 procs for 73 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.947825559 -524.947827654 -524.947827654 Force two-norm initial, final = 0.077348 6.40394e-05 Force max component initial, final = 0.0553686 3.00723e-05 Final line search alpha, max atom move = 1 3.00723e-05 Iterations, force evaluations = 73 146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055871 | 0.055871 | 0.055871 | 0.0 | 89.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016403 | 0.0016403 | 0.0016403 | 0.0 | 2.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2466e-05 | 6.2466e-05 | 6.2466e-05 | 0.0 | 0.10 Other | | 0.005002 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38579 -524.94816 -524.94816 -1.1954549 68.217123 -68.939604 -2.8638832 -524.94816 0 38600 -524.94816 -524.94816 -0.059791503 0.44875452 0.023353333 -0.65148236 -524.94816 0 38700 -524.94816 -524.94816 -0.0012210961 -0.00099331089 -0.0015252091 -0.0011447684 -524.94816 0 38735 -524.94816 -524.94816 0.0022928334 0.0033012021 0.0011242638 0.0024530343 -524.94816 0 Loop time of 0.133114 on 1 procs for 156 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 = -524.948155029 -524.948156844 -524.948156844 Force two-norm initial, final = 0.0770286 3.42741e-06 Force max component initial, final = 0.0547269 2.62053e-06 Final line search alpha, max atom move = 1 2.62053e-06 Iterations, force evaluations = 156 312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11884 | 0.11884 | 0.11884 | 0.0 | 89.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034432 | 0.0034432 | 0.0034432 | 0.0 | 2.59 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.02 Modify | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.09 Other | | 0.01069 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38735 -524.94772 -524.94772 1.4408 -79.138463 79.684948 3.7759141 -524.94772 0 38800 -524.94772 -524.94772 0.24869948 0.47343826 0.11795234 0.15470785 -524.94772 0 38868 -524.94772 -524.94772 0.018112895 0.012125579 0.024450551 0.017762554 -524.94772 0 Loop time of 0.113355 on 1 procs for 133 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 = -524.947720001 -524.947722443 -524.947722443 Force two-norm initial, final = 0.0892086 2.62252e-05 Force max component initial, final = 0.0632569 1.94091e-05 Final line search alpha, max atom move = 1 1.94091e-05 Iterations, force evaluations = 133 266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10125 | 0.10125 | 0.10125 | 0.0 | 89.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0029764 | 0.0029764 | 0.0029764 | 0.0 | 2.63 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.01 Modify | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.09 Other | | 0.009013 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38868 -524.94644 -524.94644 4.2559759 -78.693298 80.423282 11.037944 -524.94644 0 38900 -524.94644 -524.94644 -1.9916877 -1.8750967 -2.7316207 -1.3683456 -524.94644 0 39000 -524.94644 -524.94644 -0.04591426 0.018989107 -0.13154739 -0.0251845 -524.94644 0 39100 -524.94644 -524.94644 -0.004226489 0.011360124 -0.0056149774 -0.018424614 -524.94644 0 39134 -524.94644 -524.94644 0.015626707 0.023967786 -0.00013756182 0.023049898 -524.94644 0 Loop time of 0.227452 on 1 procs for 266 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.94644017 -524.946442968 -524.946442968 Force two-norm initial, final = 0.0897989 2.77105e-05 Force max component initial, final = 0.0638431 1.90273e-05 Final line search alpha, max atom move = 1 1.90273e-05 Iterations, force evaluations = 266 532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20302 | 0.20302 | 0.20302 | 0.0 | 89.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0058713 | 0.0058713 | 0.0058713 | 0.0 | 2.58 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.02 Modify | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.08 Other | | 0.01833 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39134 -524.94435 -524.94435 6.9118336 -77.986941 80.950851 17.771591 -524.94435 0 39200 -524.94435 -524.94435 0.32520855 0.20531854 -0.28852809 1.0588352 -524.94435 0 39300 -524.94435 -524.94435 0.16447107 0.33205029 0.2681999 -0.10683697 -524.94435 0 39392 -524.94435 -524.94435 0.018199264 0.042734286 -0.016034007 0.027897512 -524.94435 0 Loop time of 0.220417 on 1 procs for 258 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.944348134 -524.944351569 -524.944351569 Force two-norm initial, final = 0.0904676 6.48994e-05 Force max component initial, final = 0.064262 3.39256e-05 Final line search alpha, max atom move = 1 3.39256e-05 Iterations, force evaluations = 258 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19597 | 0.19597 | 0.19597 | 0.0 | 88.91 Neigh | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.36 Comm | 0.0058169 | 0.0058169 | 0.0058169 | 0.0 | 2.64 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.01 Modify | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.09 Other | | 0.01762 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 2 Dangerous builds = 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 : 39392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39392 -524.94148 -524.94148 9.3820073 -77.022126 81.318194 23.849953 -524.94148 0 39400 -524.94148 -524.94148 3.2867233 -0.68394777 9.9644524 0.57966531 -524.94148 0 39500 -524.94148 -524.94148 0.57385506 0.12724304 0.96168239 0.63263975 -524.94148 0 39600 -524.94148 -524.94148 0.11959311 0.18586463 -0.052563155 0.22547786 -524.94148 0 39700 -524.94148 -524.94148 0.025168962 0.035106539 -0.011089869 0.051490217 -524.94148 0 39800 -524.94148 -524.94148 -0.00019536816 0.00054426168 -0.00073981025 -0.00039055591 -524.94148 0 39826 -524.94148 -524.94148 -8.0263525e-05 -0.00026800416 -8.6927593e-05 0.00011414118 -524.94148 0 Loop time of 0.368742 on 1 procs for 434 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.941479891 -524.941484179 -524.941484179 Force two-norm initial, final = 0.091144 4.14492e-07 Force max component initial, final = 0.0645539 2.12763e-07 Final line search alpha, max atom move = 1 2.12763e-07 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32919 | 0.32919 | 0.32919 | 0.0 | 89.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095806 | 0.0095806 | 0.0095806 | 0.0 | 2.60 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.02 Modify | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.09 Other | | 0.0296 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39826 -524.93787 -524.93787 11.610741 -75.863426 81.54738 29.14827 -524.93787 0 39900 -524.93788 -524.93788 0.35206181 -0.029117157 0.52861748 0.55668512 -524.93788 0 40000 -524.93788 -524.93788 0.023062252 0.031605946 -0.02155266 0.059133469 -524.93788 0 40100 -524.93788 -524.93788 0.0029595626 0.0074497861 0.00052899605 0.00089990562 -524.93788 0 40160 -524.93788 -524.93788 0.0021059593 0.0042291204 -0.0025230433 0.0046118007 -524.93788 0 Loop time of 0.284495 on 1 procs for 334 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.937874072 -524.937879404 -524.937879404 Force two-norm initial, final = 0.0917652 5.4321e-06 Force max component initial, final = 0.0647362 3.66106e-06 Final line search alpha, max atom move = 1 3.66106e-06 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25402 | 0.25402 | 0.25402 | 0.0 | 89.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074148 | 0.0074148 | 0.0074148 | 0.0 | 2.61 Output | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.01 Modify | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.09 Other | | 0.02277 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40160 -524.93357 -524.93357 13.632801 -74.381958 81.59054 33.689819 -524.93357 0 40200 -524.93358 -524.93358 0.087301321 -0.18831361 0.26738506 0.18283252 -524.93358 0 40300 -524.93358 -524.93358 -0.012689257 0.0057905904 -0.020139419 -0.023718941 -524.93358 0 40312 -524.93358 -524.93358 0.00014247901 -0.00042372023 0.00024833409 0.00060282317 -524.93358 0 Loop time of 0.132299 on 1 procs for 152 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.933571923 -524.933578391 -524.933578391 Force two-norm initial, final = 0.0921588 1.88121e-06 Force max component initial, final = 0.0647709 4.78552e-07 Final line search alpha, max atom move = 1 4.78552e-07 Iterations, force evaluations = 152 304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11649 | 0.11649 | 0.11649 | 0.0 | 88.05 Neigh | 0.0015769 | 0.0015769 | 0.0015769 | 0.0 | 1.19 Comm | 0.003576 | 0.003576 | 0.003576 | 0.0 | 2.70 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.02 Modify | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.08 Other | | 0.01052 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 40312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40312 -524.92862 -524.92862 15.443226 -72.602059 81.480776 37.450961 -524.92862 0 40400 -524.92862 -524.92862 0.15309646 1.267863 -0.58194645 -0.22662715 -524.92862 0 40500 -524.92862 -524.92862 -0.0990583 -0.32856976 0.035901419 -0.0045065605 -524.92862 0 40600 -524.92862 -524.92862 -0.053404986 -0.010030849 -0.020974785 -0.12920932 -524.92862 0 40700 -524.92862 -524.92862 0.00024090709 0.00028587754 0.00025182682 0.00018501693 -524.92862 0 40800 -524.92862 -524.92862 2.9463896e-07 -2.2554318e-09 -3.9888197e-07 1.2850543e-06 -524.92862 0 40838 -524.92862 -524.92862 4.0218358e-08 6.1676566e-08 1.5787952e-08 4.3190557e-08 -524.92862 0 Loop time of 0.449889 on 1 procs for 526 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 = -524.928616975 -524.928624644 -524.928624644 Force two-norm initial, final = 0.0922869 6.40439e-11 Force max component initial, final = 0.0646843 4.89648e-11 Final line search alpha, max atom move = 1 4.89648e-11 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40028 | 0.40028 | 0.40028 | 0.0 | 88.97 Neigh | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.18 Comm | 0.011791 | 0.011791 | 0.011791 | 0.0 | 2.62 Output | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.01 Modify | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.09 Other | | 0.03656 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 2 Dangerous builds = 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 : 40838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40838 -524.92305 -524.92305 17.077464 -70.472773 81.218817 40.486348 -524.92305 0 40900 -524.92306 -524.92306 -0.83807681 -1.7031886 -2.4311067 1.6200648 -524.92306 0 41000 -524.92306 -524.92306 -0.052867337 -0.013251756 -0.1022606 -0.043089659 -524.92306 0 41031 -524.92306 -524.92306 -0.025321078 -0.0038077782 -0.032094976 -0.04006048 -524.92306 0 Loop time of 0.165569 on 1 procs for 193 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 = -524.923054908 -524.923063802 -524.923063802 Force two-norm initial, final = 0.0920883 4.1133e-05 Force max component initial, final = 0.0644769 3.18026e-05 Final line search alpha, max atom move = 1 3.18026e-05 Iterations, force evaluations = 193 386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14697 | 0.14697 | 0.14697 | 0.0 | 88.77 Neigh | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 0.47 Comm | 0.0044236 | 0.0044236 | 0.0044236 | 0.0 | 2.67 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.02 Modify | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.09 Other | | 0.01321 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 2 Dangerous builds = 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 : 41031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41031 -524.91693 -524.91693 18.558296 -67.956708 80.792899 42.838695 -524.91693 0 41100 -524.91694 -524.91694 0.96302309 -1.7701495 2.043475 2.6157438 -524.91694 0 41200 -524.91694 -524.91694 0.57553954 0.24870814 0.58632175 0.89158874 -524.91694 0 41300 -524.91694 -524.91694 0.013735989 0.008257032 -0.14593323 0.17888417 -524.91694 0 41400 -524.91694 -524.91694 -0.00094642324 -0.0072553679 0.0061916723 -0.0017755741 -524.91694 0 41435 -524.91694 -524.91694 2.6538776e-05 9.5965885e-05 1.0559827e-05 -2.6909385e-05 -524.91694 0 Loop time of 0.347082 on 1 procs for 404 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 = -524.916933288 -524.916943411 -524.916943411 Force two-norm initial, final = 0.0915174 5.66374e-07 Force max component initial, final = 0.0641394 1.26482e-07 Final line search alpha, max atom move = 1 1.26482e-07 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30753 | 0.30753 | 0.30753 | 0.0 | 88.60 Neigh | 0.0023661 | 0.0023661 | 0.0023661 | 0.0 | 0.68 Comm | 0.0091636 | 0.0091636 | 0.0091636 | 0.0 | 2.64 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.09 Other | | 0.02765 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41435 -524.9103 -524.9103 20.011349 -64.997039 80.311468 44.719619 -524.9103 0 41500 -524.91031 -524.91031 -1.7345277 -2.6224625 -1.7045374 -0.87658318 -524.91031 0 41600 -524.91031 -524.91031 -0.63320658 -0.87190234 -0.083149733 -0.94456766 -524.91031 0 41700 -524.91031 -524.91031 -0.25233564 0.05092735 -0.17045366 -0.63748061 -524.91031 0 41800 -524.91031 -524.91031 0.046576095 0.35884878 0.026512128 -0.24563262 -524.91031 0 41900 -524.91031 -524.91031 0.00041039821 0.00021408723 0.00051431923 0.00050278816 -524.91031 0 42000 -524.91031 -524.91031 4.6160117e-07 9.5516837e-07 7.0629902e-07 -2.7666387e-07 -524.91031 0 42091 -524.91031 -524.91031 3.3223474e-09 1.0146062e-08 -7.7984775e-10 6.0082818e-10 -524.91031 0 Loop time of 0.559743 on 1 procs for 656 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.910301348 -524.910312687 -524.910312687 Force two-norm initial, final = 0.0906529 1.32526e-11 Force max component initial, final = 0.063758 8.05516e-12 Final line search alpha, max atom move = 1 8.05516e-12 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49809 | 0.49809 | 0.49809 | 0.0 | 88.99 Neigh | 0.0015709 | 0.0015709 | 0.0015709 | 0.0 | 0.28 Comm | 0.014691 | 0.014691 | 0.014691 | 0.0 | 2.62 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 0.09 Other | | 0.0448 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 42091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42091 -524.90321 -524.90321 21.412388 -61.565112 79.690979 46.111298 -524.90321 0 42100 -524.90322 -524.90322 -25.529313 -8.0896877 -27.082622 -41.415629 -524.90322 0 42200 -524.90322 -524.90322 0.8635536 -1.0532661 1.0194826 2.6244444 -524.90322 0 42300 -524.90322 -524.90322 -0.56708921 -0.21008646 -0.64237358 -0.8488076 -524.90322 0 42400 -524.90322 -524.90322 0.17150583 0.080473664 0.15011833 0.2839255 -524.90322 0 42500 -524.90322 -524.90322 0.0016669929 0.00055677664 0.00027010323 0.0041740989 -524.90322 0 42550 -524.90322 -524.90322 0.00038606977 0.00063151098 0.00028361402 0.0002430843 -524.90322 0 Loop time of 0.394216 on 1 procs for 459 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 = -524.903209753 -524.90322229 -524.90322229 Force two-norm initial, final = 0.0894289 5.86892e-07 Force max component initial, final = 0.0632661 5.01375e-07 Final line search alpha, max atom move = 1 5.01375e-07 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35027 | 0.35027 | 0.35027 | 0.0 | 88.85 Neigh | 0.0015807 | 0.0015807 | 0.0015807 | 0.0 | 0.40 Comm | 0.010396 | 0.010396 | 0.010396 | 0.0 | 2.64 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.09 Other | | 0.03156 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 42550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42550 -524.89571 -524.89571 22.848949 -57.602918 78.987932 47.161833 -524.89571 0 42600 -524.89572 -524.89572 2.1439449 3.5550068 3.697926 -0.82109802 -524.89572 0 42700 -524.89572 -524.89572 1.3917611 -0.22878202 1.5008391 2.9032263 -524.89572 0 42800 -524.89572 -524.89572 0.4987222 1.2244909 0.19633917 0.075336482 -524.89572 0 42900 -524.89572 -524.89572 0.20972804 -0.06712039 0.47629459 0.22000992 -524.89572 0 43000 -524.89572 -524.89572 -0.0064985662 -0.0076686063 -0.004892571 -0.0069345214 -524.89572 0 43100 -524.89572 -524.89572 -8.2849613e-07 6.2905808e-06 -8.1609548e-06 -6.1511442e-07 -524.89572 0 43109 -524.89572 -524.89572 1.9173062e-07 6.915068e-08 -2.5076576e-07 7.5680696e-07 -524.89572 0 Loop time of 0.479522 on 1 procs for 559 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.895710405 -524.895724119 -524.895724119 Force two-norm initial, final = 0.0879091 1.58037e-09 Force max component initial, final = 0.0627088 6.00831e-10 Final line search alpha, max atom move = 1 6.00831e-10 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42631 | 0.42631 | 0.42631 | 0.0 | 88.90 Neigh | 0.0015512 | 0.0015512 | 0.0015512 | 0.0 | 0.32 Comm | 0.012629 | 0.012629 | 0.012629 | 0.0 | 2.63 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.09 Other | | 0.03853 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43109 -524.88786 -524.88786 24.364498 -53.08368 78.210489 47.966684 -524.88786 0 43200 -524.88787 -524.88787 2.9098694 3.1495285 1.6760993 3.9039804 -524.88787 0 43300 -524.88787 -524.88787 -0.29376296 -0.5310639 0.60189359 -0.95211857 -524.88787 0 43400 -524.88787 -524.88787 -0.019332404 0.10797465 -0.17933016 0.013358301 -524.88787 0 43500 -524.88787 -524.88787 0.00016645627 0.0013163305 8.0018756e-05 -0.0008969804 -524.88787 0 43600 -524.88787 -524.88787 -4.530048e-07 -2.6160503e-06 -4.2236902e-06 5.4807261e-06 -524.88787 0 43700 -524.88787 -524.88787 -5.035275e-09 -2.1062409e-08 -3.0529208e-08 3.6485792e-08 -524.88787 0 43715 -524.88787 -524.88787 1.3622694e-09 3.3250327e-09 -1.3176722e-09 2.0794477e-09 -524.88787 0 Loop time of 0.517744 on 1 procs for 606 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.887856242 -524.887871116 -524.887871116 Force two-norm initial, final = 0.0861436 1.62152e-11 Force max component initial, final = 0.0620925 4.56971e-12 Final line search alpha, max atom move = 1 4.56971e-12 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45984 | 0.45984 | 0.45984 | 0.0 | 88.82 Neigh | 0.0023613 | 0.0023613 | 0.0023613 | 0.0 | 0.46 Comm | 0.013669 | 0.013669 | 0.013669 | 0.0 | 2.64 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.09 Other | | 0.04131 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43715 -524.8797 -524.8797 26.00137 -47.975925 77.371428 48.608606 -524.8797 0 43800 -524.87972 -524.87972 -1.2886173 -1.5393726 -1.2837697 -1.0427095 -524.87972 0 43878 -524.87972 -524.87972 -0.0025852057 0.022467033 0.015229456 -0.045452105 -524.87972 0 Loop time of 0.142633 on 1 procs for 163 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 = -524.879701076 -524.879717095 -524.879717095 Force two-norm initial, final = 0.0841953 4.40639e-05 Force max component initial, final = 0.0614273 3.60857e-05 Final line search alpha, max atom move = 1 3.60857e-05 Iterations, force evaluations = 163 326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12564 | 0.12564 | 0.12564 | 0.0 | 88.08 Neigh | 0.0015953 | 0.0015953 | 0.0015953 | 0.0 | 1.12 Comm | 0.0037997 | 0.0037997 | 0.0037997 | 0.0 | 2.66 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.10 Other | | 0.01145 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43878 -524.8713 -524.8713 27.789709 -42.237362 76.493725 49.112764 -524.8713 0 43900 -524.87132 -524.87132 -0.21083828 0.11165471 -2.7897114 2.0455418 -524.87132 0 44000 -524.87132 -524.87132 -1.2069107 -0.8509319 -1.6551159 -1.1146844 -524.87132 0 44100 -524.87132 -524.87132 0.76082144 0.99292163 0.71821108 0.57133161 -524.87132 0 44200 -524.87132 -524.87132 -0.15474784 -0.31044228 -0.042714261 -0.11108699 -524.87132 0 44276 -524.87132 -524.87132 -0.011104249 -0.01022009 -0.0098438095 -0.013248848 -524.87132 0 Loop time of 0.340879 on 1 procs for 398 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.871299436 -524.871316584 -524.871316584 Force two-norm initial, final = 0.0821278 1.56849e-05 Force max component initial, final = 0.0607314 1.05188e-05 Final line search alpha, max atom move = 1 1.05188e-05 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30183 | 0.30183 | 0.30183 | 0.0 | 88.55 Neigh | 0.0023825 | 0.0023825 | 0.0023825 | 0.0 | 0.70 Comm | 0.0091045 | 0.0091045 | 0.0091045 | 0.0 | 2.67 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.0002954 | 0.0002954 | 0.0002954 | 0.0 | 0.09 Other | | 0.0272 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44276 -524.86271 -524.86271 29.754425 -35.93532 75.53259 49.666003 -524.86271 0 44300 -524.86272 -524.86272 -4.064513 -9.3249254 3.4571056 -6.325719 -524.86272 0 44400 -524.86272 -524.86272 -0.02823752 -0.0070686708 -0.019246876 -0.058397012 -524.86272 0 44479 -524.86272 -524.86272 0.0074136261 0.016620682 0.00036057459 0.0052596215 -524.86272 0 Loop time of 0.176632 on 1 procs for 203 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 = -524.862706387 -524.862724668 -524.862724668 Force two-norm initial, final = 0.0800789 1.38915e-05 Force max component initial, final = 0.0599694 1.31966e-05 Final line search alpha, max atom move = 1 1.31966e-05 Iterations, force evaluations = 203 406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15435 | 0.15435 | 0.15435 | 0.0 | 87.39 Neigh | 0.0031924 | 0.0031924 | 0.0031924 | 0.0 | 1.81 Comm | 0.0047998 | 0.0047998 | 0.0047998 | 0.0 | 2.72 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.01 Modify | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.08 Other | | 0.01412 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44479 -524.85398 -524.85398 31.944315 -28.957308 74.568695 50.221559 -524.85398 0 44500 -524.854 -524.854 -1.7277266 -1.8729263 -1.3383036 -1.9719499 -524.854 0 44600 -524.854 -524.854 0.00011044298 -0.0059817323 -0.020492532 0.026805593 -524.854 0 44694 -524.854 -524.854 0.038083524 0.015151852 0.0074997929 0.091598928 -524.854 0 Loop time of 0.18501 on 1 procs for 215 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.853977435 -524.853996837 -524.853996837 Force two-norm initial, final = 0.078142 7.54066e-05 Force max component initial, final = 0.0592052 7.27271e-05 Final line search alpha, max atom move = 1 7.27271e-05 Iterations, force evaluations = 215 430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16331 | 0.16331 | 0.16331 | 0.0 | 88.27 Neigh | 0.0016 | 0.0016 | 0.0016 | 0.0 | 0.86 Comm | 0.00495 | 0.00495 | 0.00495 | 0.0 | 2.68 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.01 Modify | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.10 Other | | 0.01495 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44694 -524.84517 -524.84517 34.349747 -21.407758 73.567737 50.889262 -524.84517 0 44700 -524.84518 -524.84518 18.072252 15.515194 42.083407 -3.3818454 -524.84518 0 44800 -524.84519 -524.84519 0.16658864 0.22314789 1.7712415 -1.4946235 -524.84519 0 44900 -524.84519 -524.84519 0.19756694 0.11056433 0.20347635 0.27866013 -524.84519 0 44973 -524.84519 -524.84519 -0.0047714765 -0.01842739 0.0098214657 -0.0057085048 -524.84519 0 Loop time of 0.243748 on 1 procs for 279 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.845168294 -524.845188824 -524.845188824 Force two-norm initial, final = 0.0764862 2.09013e-05 Force max component initial, final = 0.0584117 1.46316e-05 Final line search alpha, max atom move = 1 1.46316e-05 Iterations, force evaluations = 279 558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21495 | 0.21495 | 0.21495 | 0.0 | 88.18 Neigh | 0.002378 | 0.002378 | 0.002378 | 0.0 | 0.98 Comm | 0.006547 | 0.006547 | 0.006547 | 0.0 | 2.69 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.02 Modify | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.09 Other | | 0.01962 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44973 -524.83633 -524.83633 36.881193 -13.324799 72.529978 51.438399 -524.83633 0 45000 -524.83636 -524.83636 1.1067958 3.9014612 1.4916314 -2.0727053 -524.83636 0 45100 -524.83636 -524.83636 0.35083419 -0.26988512 0.79599713 0.52639055 -524.83636 0 45200 -524.83636 -524.83636 0.18498626 0.2535122 -0.044760018 0.3462066 -524.83636 0 45300 -524.83636 -524.83636 0.075136796 0.12074598 0.12760285 -0.022938437 -524.83636 0 45400 -524.83636 -524.83636 4.8141524e-05 -0.00013920722 0.00019584486 8.7786929e-05 -524.83636 0 45464 -524.83636 -524.83636 9.111591e-07 1.1479256e-05 8.3369304e-06 -1.7082709e-05 -524.83636 0 Loop time of 0.419471 on 1 procs for 491 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.836334788 -524.836356412 -524.836356412 Force two-norm initial, final = 0.0751373 3.80637e-08 Force max component initial, final = 0.057589 1.35638e-08 Final line search alpha, max atom move = 1 1.35638e-08 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37225 | 0.37225 | 0.37225 | 0.0 | 88.74 Neigh | 0.0015633 | 0.0015633 | 0.0015633 | 0.0 | 0.37 Comm | 0.011211 | 0.011211 | 0.011211 | 0.0 | 2.67 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00035071 | 0.00035071 | 0.00035071 | 0.0 | 0.08 Other | | 0.03402 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45464 -524.82753 -524.82753 39.639754 -4.6840596 71.447077 52.156244 -524.82753 0 45500 -524.82755 -524.82755 0.65069618 0.10453964 1.5004111 0.34713777 -524.82755 0 45600 -524.82756 -524.82756 -0.92633485 -0.6806289 -2.1035544 0.0051787448 -524.82756 0 45700 -524.82756 -524.82756 -0.139533 0.021028798 -0.30354032 -0.13608748 -524.82756 0 45800 -524.82756 -524.82756 -0.011181768 0.032176371 -0.095979509 0.030257833 -524.82756 0 45836 -524.82756 -524.82756 -0.0040594876 -0.0049035548 -0.0034603569 -0.0038145511 -524.82756 0 Loop time of 0.318742 on 1 procs for 372 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 = -524.827532465 -524.827555208 -524.827555208 Force two-norm initial, final = 0.0743477 8.68573e-06 Force max component initial, final = 0.0567305 3.89365e-06 Final line search alpha, max atom move = 1 3.89365e-06 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28248 | 0.28248 | 0.28248 | 0.0 | 88.62 Neigh | 0.0015771 | 0.0015771 | 0.0015771 | 0.0 | 0.49 Comm | 0.0085728 | 0.0085728 | 0.0085728 | 0.0 | 2.69 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.09 Other | | 0.02576 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45836 -524.81882 -524.81882 42.531035 4.3498761 70.328653 52.914576 -524.81882 0 45900 -524.81884 -524.81884 -1.4313271 -2.8491886 -2.7921934 1.3474007 -524.81884 0 46000 -524.81884 -524.81884 -0.2372563 0.19267442 -0.33511453 -0.56932881 -524.81884 0 46100 -524.81884 -524.81884 -0.34339316 0.01371856 -0.43405245 -0.6098456 -524.81884 0 46200 -524.81884 -524.81884 -0.097518019 -0.08209642 -0.1256506 -0.084807038 -524.81884 0 46300 -524.81884 -524.81884 -5.8064107e-05 -4.9987137e-05 -7.4594564e-05 -4.9610621e-05 -524.81884 0 46388 -524.81884 -524.81884 -3.9411972e-07 -3.0040859e-07 -6.9655441e-07 -1.8539615e-07 -524.81884 0 Loop time of 0.473066 on 1 procs for 552 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.818816513 -524.818840348 -524.818840348 Force two-norm initial, final = 0.0741976 1.19564e-09 Force max component initial, final = 0.0558439 5.53099e-10 Final line search alpha, max atom move = 1 5.53099e-10 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41908 | 0.41908 | 0.41908 | 0.0 | 88.59 Neigh | 0.0023577 | 0.0023577 | 0.0023577 | 0.0 | 0.50 Comm | 0.012592 | 0.012592 | 0.012592 | 0.0 | 2.66 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.02 Modify | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.10 Other | | 0.03851 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46388 -524.81024 -524.81024 45.526638 13.695393 69.17433 53.71019 -524.81024 0 46400 -524.81026 -524.81026 -7.2689858 -8.4201264 -7.8333643 -5.5534666 -524.81026 0 46500 -524.81027 -524.81027 0.47252169 0.56585692 0.56486551 0.28684264 -524.81027 0 46600 -524.81027 -524.81027 0.061299309 -0.0045373874 0.045754846 0.14268047 -524.81027 0 46697 -524.81027 -524.81027 -0.03399231 0.00072344578 -0.078367104 -0.024333272 -524.81027 0 Loop time of 0.266322 on 1 procs for 309 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 = -524.810241253 -524.810266126 -524.810266126 Force two-norm initial, final = 0.074768 6.89876e-05 Force max component initial, final = 0.0549288 6.22294e-05 Final line search alpha, max atom move = 1 6.22294e-05 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23429 | 0.23429 | 0.23429 | 0.0 | 87.97 Neigh | 0.0031493 | 0.0031493 | 0.0031493 | 0.0 | 1.18 Comm | 0.0072184 | 0.0072184 | 0.0072184 | 0.0 | 2.71 Output | 3.7432e-05 | 3.7432e-05 | 3.7432e-05 | 0.0 | 0.01 Modify | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.09 Other | | 0.0214 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46697 -524.80186 -524.80186 48.504309 23.169538 67.880041 54.463349 -524.80186 0 46700 -524.80187 -524.80187 120.87878 88.606843 102.29762 171.73188 -524.80187 0 46800 -524.80189 -524.80189 0.038033162 0.033437684 0.035803167 0.044858634 -524.80189 0 46840 -524.80189 -524.80189 -0.0024159964 -0.0084565303 -0.0096297382 0.010838279 -524.80189 0 Loop time of 0.124916 on 1 procs for 143 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.801859668 -524.80188551 -524.80188551 Force two-norm initial, final = 0.0759841 2.563e-05 Force max component initial, final = 0.0539026 8.60668e-06 Final line search alpha, max atom move = 1 8.60668e-06 Iterations, force evaluations = 143 286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10899 | 0.10899 | 0.10899 | 0.0 | 87.25 Neigh | 0.0023708 | 0.0023708 | 0.0023708 | 0.0 | 1.90 Comm | 0.0034027 | 0.0034027 | 0.0034027 | 0.0 | 2.72 Output | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.02 Modify | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.09 Other | | 0.01001 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46840 -524.79372 -524.79372 51.469314 32.548911 66.657949 55.201082 -524.79372 0 46900 -524.79375 -524.79375 0.026765196 -0.087014029 -0.16739766 0.33470728 -524.79375 0 47000 -524.79375 -524.79375 0.1898949 0.36506999 0.29884664 -0.094231931 -524.79375 0 47060 -524.79375 -524.79375 0.0014934912 0.0035407052 0.025672451 -0.024732682 -524.79375 0 Loop time of 0.191057 on 1 procs for 220 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 = -524.793722782 -524.793749509 -524.793749509 Force two-norm initial, final = 0.0779073 2.87734e-05 Force max component initial, final = 0.0529339 2.03873e-05 Final line search alpha, max atom move = 1 2.03873e-05 Iterations, force evaluations = 220 440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16717 | 0.16717 | 0.16717 | 0.0 | 87.50 Neigh | 0.0031662 | 0.0031662 | 0.0031662 | 0.0 | 1.66 Comm | 0.0052142 | 0.0052142 | 0.0052142 | 0.0 | 2.73 Output | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.01 Modify | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.09 Other | | 0.01531 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47060 -524.78588 -524.78588 54.203005 41.58821 65.304702 55.716102 -524.78588 0 47100 -524.78591 -524.78591 1.4440396 3.7696501 -1.2151052 1.7775739 -524.78591 0 47200 -524.78591 -524.78591 0.44422823 0.92331818 -0.36796761 0.77733413 -524.78591 0 47300 -524.78591 -524.78591 0.038075961 0.086038656 0.0046242232 0.023565005 -524.78591 0 47348 -524.78591 -524.78591 0.0052110635 0.0080152147 -0.0018353097 0.0094532855 -524.78591 0 Loop time of 0.251789 on 1 procs for 288 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.785878934 -524.785906385 -524.785906385 Force two-norm initial, final = 0.0801854 3.0314e-05 Force max component initial, final = 0.051861 7.50737e-06 Final line search alpha, max atom move = 1 7.50737e-06 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21898 | 0.21898 | 0.21898 | 0.0 | 86.97 Neigh | 0.0055485 | 0.0055485 | 0.0055485 | 0.0 | 2.20 Comm | 0.0069339 | 0.0069339 | 0.0069339 | 0.0 | 2.75 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.02 Modify | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.08 Other | | 0.02007 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47348 -524.77837 -524.77837 56.573253 49.906842 63.76179 56.051127 -524.77837 0 47400 -524.7784 -524.7784 5.6197347 4.8664107 10.72631 1.2664836 -524.7784 0 47500 -524.7784 -524.7784 0.040521757 0.072623653 0.030073797 0.01886782 -524.7784 0 47600 -524.7784 -524.7784 0.0062811459 -0.0049160356 0.010821126 0.012938347 -524.7784 0 47655 -524.7784 -524.7784 -0.0021384244 -0.0035232668 -0.00075575985 -0.0021362464 -524.7784 0 Loop time of 0.267384 on 1 procs for 307 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.778372701 -524.778400649 -524.778400649 Force two-norm initial, final = 0.0825553 4.48669e-06 Force max component initial, final = 0.0506375 2.79812e-06 Final line search alpha, max atom move = 1 2.79812e-06 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23281 | 0.23281 | 0.23281 | 0.0 | 87.07 Neigh | 0.0055404 | 0.0055404 | 0.0055404 | 0.0 | 2.07 Comm | 0.0073292 | 0.0073292 | 0.0073292 | 0.0 | 2.74 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.01 Modify | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.09 Other | | 0.02144 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47655 -524.77124 -524.77124 58.380946 57.076463 62.087152 55.979223 -524.77124 0 47700 -524.77127 -524.77127 -0.39705165 -1.0073623 -1.5852896 1.4014969 -524.77127 0 47800 -524.77127 -524.77127 0.17039539 -0.27746571 0.50647336 0.28217853 -524.77127 0 47900 -524.77127 -524.77127 0.13646845 -0.15141525 0.39199899 0.16882161 -524.77127 0 48000 -524.77127 -524.77127 0.66605682 0.61012874 0.58556292 0.8024788 -524.77127 0 48100 -524.77127 -524.77127 -0.0017495682 -0.0018613225 -0.0021097774 -0.0012776049 -524.77127 0 48174 -524.77127 -524.77127 0.00023006687 0.00068063596 -0.00027048536 0.00028005001 -524.77127 0 Loop time of 0.444743 on 1 procs for 519 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.771243727 -524.771271855 -524.771271855 Force two-norm initial, final = 0.0846221 6.25788e-07 Force max component initial, final = 0.0493094 5.40569e-07 Final line search alpha, max atom move = 1 5.40569e-07 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39265 | 0.39265 | 0.39265 | 0.0 | 88.29 Neigh | 0.0039449 | 0.0039449 | 0.0039449 | 0.0 | 0.89 Comm | 0.011893 | 0.011893 | 0.011893 | 0.0 | 2.67 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00037265 | 0.00037265 | 0.00037265 | 0.0 | 0.08 Other | | 0.03579 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 48174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48174 -524.76453 -524.76453 59.426545 62.636475 60.21172 55.431439 -524.76453 0 48200 -524.76455 -524.76455 -0.71901795 -1.4822975 -0.8606993 0.18594298 -524.76455 0 48300 -524.76455 -524.76455 -0.26287625 -0.67372465 0.020456345 -0.13536045 -524.76455 0 48400 -524.76455 -524.76455 -0.39420715 -0.57581738 -0.13636756 -0.47043651 -524.76455 0 48500 -524.76455 -524.76455 -0.38238839 -0.48000978 -0.15564042 -0.51151495 -524.76455 0 48562 -524.76455 -524.76455 -0.014340395 -0.0082907926 -0.034104807 -0.00062558657 -524.76455 0 Loop time of 0.332131 on 1 procs for 388 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.764525276 -524.764553181 -524.764553181 Force two-norm initial, final = 0.0859536 3.55273e-05 Force max component initial, final = 0.0497476 2.70879e-05 Final line search alpha, max atom move = 1 2.70879e-05 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29442 | 0.29442 | 0.29442 | 0.0 | 88.65 Neigh | 0.0015881 | 0.0015881 | 0.0015881 | 0.0 | 0.48 Comm | 0.0088444 | 0.0088444 | 0.0088444 | 0.0 | 2.66 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.09 Other | | 0.02692 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48562 -524.75824 -524.75824 59.435976 66.001542 58.058103 54.248283 -524.75824 0 48600 -524.75827 -524.75827 -5.5038184 -3.4854573 -6.5427933 -6.4832045 -524.75827 0 48700 -524.75827 -524.75827 -0.23378618 -0.092553845 -0.19149408 -0.41731063 -524.75827 0 48800 -524.75827 -524.75827 -0.0041517624 -0.0037736919 0.0026285325 -0.011310128 -524.75827 0 48827 -524.75827 -524.75827 0.00031022551 -4.2352092e-05 -8.1445555e-05 0.0010544742 -524.75827 0 Loop time of 0.227248 on 1 procs for 265 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 = -524.758242628 -524.758269848 -524.758269848 Force two-norm initial, final = 0.0860137 1.23965e-06 Force max component initial, final = 0.0524222 8.37545e-07 Final line search alpha, max atom move = 1 8.37545e-07 Iterations, force evaluations = 265 530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20092 | 0.20092 | 0.20092 | 0.0 | 88.41 Neigh | 0.0015819 | 0.0015819 | 0.0015819 | 0.0 | 0.70 Comm | 0.0061181 | 0.0061181 | 0.0061181 | 0.0 | 2.69 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.02 Modify | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.08 Other | | 0.01839 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48827 -524.75241 -524.75241 58.2004 66.625873 55.683409 52.29192 -524.75241 0 48900 -524.75244 -524.75244 -0.81412182 -0.10962325 -0.24147809 -2.0912641 -524.75244 0 48952 -524.75244 -524.75244 -0.016930529 0.0263084 -0.051124084 -0.025975904 -524.75244 0 Loop time of 0.108234 on 1 procs for 125 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.752411551 -524.752437459 -524.752437459 Force two-norm initial, final = 0.0843606 6.57089e-05 Force max component initial, final = 0.0529202 4.06088e-05 Final line search alpha, max atom move = 1 4.06088e-05 Iterations, force evaluations = 125 250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.094928 | 0.094928 | 0.094928 | 0.0 | 87.71 Neigh | 0.001605 | 0.001605 | 0.001605 | 0.0 | 1.48 Comm | 0.0029533 | 0.0029533 | 0.0029533 | 0.0 | 2.73 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.01 Modify | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.09 Other | | 0.008637 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48952 -524.74704 -524.74704 55.474089 64.02757 52.94426 49.450436 -524.74704 0 49000 -524.74706 -524.74706 -0.65267626 -0.48947817 -0.70855147 -0.75999915 -524.74706 0 49100 -524.74706 -524.74706 0.095844126 0.049991863 0.074772846 0.16276767 -524.74706 0 49153 -524.74706 -524.74706 0.018802397 0.0084653505 -0.058794905 0.10673675 -524.74706 0 Loop time of 0.172434 on 1 procs for 201 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.747036426 -524.747060486 -524.747060486 Force two-norm initial, final = 0.0805524 0.000108468 Force max component initial, final = 0.0508583 8.47851e-05 Final line search alpha, max atom move = 1 8.47851e-05 Iterations, force evaluations = 201 402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15246 | 0.15246 | 0.15246 | 0.0 | 88.42 Neigh | 0.0015528 | 0.0015528 | 0.0015528 | 0.0 | 0.90 Comm | 0.0045607 | 0.0045607 | 0.0045607 | 0.0 | 2.64 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.02 Modify | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.09 Other | | 0.01367 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49153 -524.74211 -524.74211 51.075175 57.65405 49.838536 45.732938 -524.74211 0 49200 -524.74213 -524.74213 0.25623675 -1.7534292 -0.37250291 2.8946423 -524.74213 0 49300 -524.74213 -524.74213 0.066267789 0.12186787 0.056428053 0.020507446 -524.74213 0 49400 -524.74213 -524.74213 0.00016066783 0.00033438379 -0.00012406681 0.0002716865 -524.74213 0 49410 -524.74213 -524.74213 0.00011128712 0.00017280045 0.00020712676 -4.6065855e-05 -524.74213 0 Loop time of 0.219516 on 1 procs for 257 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 = -524.742109521 -524.742131176 -524.742131176 Force two-norm initial, final = 0.0742958 3.5055e-07 Force max component initial, final = 0.0457974 1.64536e-07 Final line search alpha, max atom move = 1 1.64536e-07 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19436 | 0.19436 | 0.19436 | 0.0 | 88.54 Neigh | 0.0015771 | 0.0015771 | 0.0015771 | 0.0 | 0.72 Comm | 0.0058634 | 0.0058634 | 0.0058634 | 0.0 | 2.67 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.02 Modify | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.09 Other | | 0.01748 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49410 -524.73761 -524.73761 44.91219 47.497184 46.449226 40.79016 -524.73761 0 49500 -524.73763 -524.73763 3.070727 3.6959 5.2937151 0.22256596 -524.73763 0 49600 -524.73763 -524.73763 -0.56285719 -0.7119405 -0.89508618 -0.081544909 -524.73763 0 49700 -524.73763 -524.73763 -0.024184957 0.029885619 -0.0027722609 -0.09966823 -524.73763 0 49800 -524.73763 -524.73763 -0.00062541279 -0.028060988 0.031565926 -0.0053811765 -524.73763 0 49801 -524.73763 -524.73763 0.00029596773 0.0021395526 -0.0023185341 0.0010668848 -524.73763 0 Loop time of 0.336488 on 1 procs for 391 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.737610478 -524.737629231 -524.737629231 Force two-norm initial, final = 0.0656159 9.87927e-06 Force max component initial, final = 0.0377305 2.79746e-06 Final line search alpha, max atom move = 1 2.79746e-06 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29706 | 0.29706 | 0.29706 | 0.0 | 88.28 Neigh | 0.0031638 | 0.0031638 | 0.0031638 | 0.0 | 0.94 Comm | 0.0090075 | 0.0090075 | 0.0090075 | 0.0 | 2.68 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.02 Modify | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.10 Other | | 0.02688 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49801 -524.73351 -524.73351 37.242341 33.928695 42.700711 35.097618 -524.73351 0 49900 -524.73352 -524.73352 1.2076066 2.3422721 1.4507949 -0.17024712 -524.73352 0 50000 -524.73352 -524.73352 0.029810072 0.034960273 0.055636468 -0.0011665261 -524.73352 0 50011 -524.73352 -524.73352 -0.082677502 -0.12061365 -0.058568723 -0.068850129 -524.73352 0 Loop time of 0.179893 on 1 procs for 210 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.733507014 -524.733522741 -524.733522741 Force two-norm initial, final = 0.0552789 0.000138295 Force max component initial, final = 0.0339213 9.58164e-05 Final line search alpha, max atom move = 1 9.58164e-05 Iterations, force evaluations = 210 420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15902 | 0.15902 | 0.15902 | 0.0 | 88.40 Neigh | 0.0015576 | 0.0015576 | 0.0015576 | 0.0 | 0.87 Comm | 0.004746 | 0.004746 | 0.004746 | 0.0 | 2.64 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.02 Modify | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.10 Other | | 0.01436 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50011 -524.72976 -524.72976 28.408097 17.772859 38.699386 28.752048 -524.72976 0 50100 -524.72977 -524.72977 -0.423289 -0.60130208 0.33826771 -1.0068326 -524.72977 0 50200 -524.72977 -524.72977 -0.047635652 -0.0048074123 -0.03222297 -0.10587658 -524.72977 0 50300 -524.72977 -524.72977 0.0012725321 0.0037036793 0.0065335478 -0.0064196309 -524.72977 0 50400 -524.72977 -524.72977 0.00053923915 0.00059379272 0.00059526546 0.00042865925 -524.72977 0 50438 -524.72977 -524.72977 3.0750209e-06 3.0562653e-06 3.2020373e-06 2.96676e-06 -524.72977 0 Loop time of 0.363301 on 1 procs for 427 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.729757953 -524.729770759 -524.729770759 Force two-norm initial, final = 0.0447116 9.46113e-09 Force max component initial, final = 0.0307434 2.54379e-09 Final line search alpha, max atom move = 1 2.54379e-09 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32287 | 0.32287 | 0.32287 | 0.0 | 88.87 Neigh | 0.001559 | 0.001559 | 0.001559 | 0.0 | 0.43 Comm | 0.0095224 | 0.0095224 | 0.0095224 | 0.0 | 2.62 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00032616 | 0.00032616 | 0.00032616 | 0.0 | 0.09 Other | | 0.02895 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50438 -524.72632 -524.72632 19.413014 1.0488072 34.773542 22.416693 -524.72632 0 50500 -524.72633 -524.72633 0.19121069 0.12841007 0.12791894 0.31730308 -524.72633 0 50600 -524.72633 -524.72633 -0.010099019 -0.068113243 0.014432725 0.023383461 -524.72633 0 50700 -524.72633 -524.72633 -0.00040007558 -0.00024888397 -0.00082944119 -0.00012190157 -524.72633 0 50725 -524.72633 -524.72633 7.5647126e-06 -7.918356e-05 -1.1231232e-05 0.00011310893 -524.72633 0 Loop time of 0.244866 on 1 procs for 287 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 = -524.72631736 -524.726327664 -524.726327664 Force two-norm initial, final = 0.0367643 1.41963e-07 Force max component initial, final = 0.0276252 8.98579e-08 Final line search alpha, max atom move = 1 8.98579e-08 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21771 | 0.21771 | 0.21771 | 0.0 | 88.91 Neigh | 0.00078678 | 0.00078678 | 0.00078678 | 0.0 | 0.32 Comm | 0.0065029 | 0.0065029 | 0.0065029 | 0.0 | 2.66 Output | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.02 Modify | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.09 Other | | 0.0196 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 50725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50725 -524.72314 -524.72314 10.989032 -14.435048 30.947428 16.454717 -524.72314 0 50800 -524.72315 -524.72315 -0.56443596 -0.79184784 -1.1366494 0.23518936 -524.72315 0 50900 -524.72315 -524.72315 -0.061482426 -0.11882961 -0.16633151 0.10071385 -524.72315 0 51000 -524.72315 -524.72315 -0.020155907 -0.045144486 0.014590836 -0.029914071 -524.72315 0 51100 -524.72315 -524.72315 -3.0953565e-05 1.9689374e-05 -1.025641e-05 -0.00010229366 -524.72315 0 51183 -524.72315 -524.72315 5.2458005e-06 6.8254206e-06 7.6256721e-06 1.2863088e-06 -524.72315 0 Loop time of 0.39302 on 1 procs for 458 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.72314068 -524.723149043 -524.723149043 Force two-norm initial, final = 0.0335528 8.21006e-09 Force max component initial, final = 0.0245859 6.05814e-09 Final line search alpha, max atom move = 1 6.05814e-09 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34856 | 0.34856 | 0.34856 | 0.0 | 88.69 Neigh | 0.002444 | 0.002444 | 0.002444 | 0.0 | 0.62 Comm | 0.010314 | 0.010314 | 0.010314 | 0.0 | 2.62 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.02 Modify | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.10 Other | | 0.03126 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51183 -524.72019 -524.72019 4.2204112 -26.319188 27.476645 11.503777 -524.72019 0 51200 -524.7202 -524.7202 0.98784793 7.3596511 -2.296937 -2.0991703 -524.7202 0 51300 -524.7202 -524.7202 -0.024567752 0.025700261 -0.11016431 0.010760788 -524.7202 0 51400 -524.7202 -524.7202 -0.013531523 -0.027467278 -0.0039891614 -0.0091381288 -524.7202 0 51492 -524.7202 -524.7202 -0.0033803362 -0.0040954047 -0.0011680437 -0.0048775601 -524.7202 0 Loop time of 0.263462 on 1 procs for 309 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.720191044 -524.720198052 -524.720198052 Force two-norm initial, final = 0.0343086 5.48971e-06 Force max component initial, final = 0.0218288 3.87496e-06 Final line search alpha, max atom move = 1 3.87496e-06 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23362 | 0.23362 | 0.23362 | 0.0 | 88.67 Neigh | 0.0015807 | 0.0015807 | 0.0015807 | 0.0 | 0.60 Comm | 0.0069814 | 0.0069814 | 0.0069814 | 0.0 | 2.65 Output | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.02 Modify | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.09 Other | | 0.02101 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51492 -524.71744 -524.71744 -0.24223728 -33.121789 24.481383 7.9136942 -524.71744 0 51500 -524.71745 -524.71745 1.8045568 14.362243 -20.301363 11.35279 -524.71745 0 51600 -524.71745 -524.71745 -0.028259017 -0.023362752 -0.013835077 -0.047579221 -524.71745 0 51700 -524.71745 -524.71745 0.0020561334 0.0029694563 -0.00064046014 0.003839404 -524.71745 0 51718 -524.71745 -524.71745 0.0021146837 -0.00063876891 0.0041613079 0.0028215119 -524.71745 0 Loop time of 0.19328 on 1 procs for 226 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 = -524.717444347 -524.717450462 -524.717450462 Force two-norm initial, final = 0.0355363 4.07609e-06 Force max component initial, final = 0.0263136 3.30592e-06 Final line search alpha, max atom move = 1 3.30592e-06 Iterations, force evaluations = 226 452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17102 | 0.17102 | 0.17102 | 0.0 | 88.48 Neigh | 0.0015662 | 0.0015662 | 0.0015662 | 0.0 | 0.81 Comm | 0.0050995 | 0.0050995 | 0.0050995 | 0.0 | 2.64 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.02 Modify | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.08 Other | | 0.0154 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51718 -524.71489 -524.71489 -2.4254855 -34.878956 21.949569 5.6529295 -524.71489 0 51800 -524.7149 -524.7149 -0.42407083 -0.39563059 -0.56058986 -0.31599205 -524.7149 0 51900 -524.7149 -524.7149 -0.23082077 -0.28630554 -0.26534935 -0.14080741 -524.7149 0 52000 -524.7149 -524.7149 -0.20325707 -0.1818025 -0.17874926 -0.24921944 -524.7149 0 52100 -524.7149 -524.7149 -4.8872043e-05 3.3855504e-05 1.5553068e-05 -0.0001960247 -524.7149 0 52160 -524.7149 -524.7149 -2.5171616e-05 -9.504362e-06 -1.6942151e-05 -4.9068336e-05 -524.7149 0 Loop time of 0.377696 on 1 procs for 442 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 = -524.714890737 -524.714896249 -524.714896249 Force two-norm initial, final = 0.0350186 4.22881e-08 Force max component initial, final = 0.0277096 3.89822e-08 Final line search alpha, max atom move = 1 3.89822e-08 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33391 | 0.33391 | 0.33391 | 0.0 | 88.41 Neigh | 0.0031457 | 0.0031457 | 0.0031457 | 0.0 | 0.83 Comm | 0.01009 | 0.01009 | 0.01009 | 0.0 | 2.67 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.01 Modify | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.08 Other | | 0.0302 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52160 -524.71253 -524.71253 -3.0872947 -33.220735 19.70713 4.2517217 -524.71253 0 52200 -524.71254 -524.71254 1.503644 3.072965 1.2578197 0.18014747 -524.71254 0 52300 -524.71254 -524.71254 0.20560955 0.17447012 0.62415039 -0.18179185 -524.71254 0 52400 -524.71254 -524.71254 -0.010395817 0.11698773 0.054170102 -0.20234528 -524.71254 0 52500 -524.71254 -524.71254 -0.050126429 0.045461393 -0.062030405 -0.13381028 -524.71254 0 52519 -524.71254 -524.71254 -0.046837974 -0.086242904 0.020290987 -0.074562004 -524.71254 0 Loop time of 0.304684 on 1 procs for 359 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.71253159 -524.712536648 -524.712536648 Force two-norm initial, final = 0.0327722 9.41713e-05 Force max component initial, final = 0.0263922 6.85164e-05 Final line search alpha, max atom move = 1 6.85164e-05 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27123 | 0.27123 | 0.27123 | 0.0 | 89.02 Neigh | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 0.26 Comm | 0.0079896 | 0.0079896 | 0.0079896 | 0.0 | 2.62 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.09 Other | | 0.02437 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 52519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52519 -524.71037 -524.71037 -3.1829068 -30.26174 17.600025 3.112995 -524.71037 0 52600 -524.71038 -524.71038 0.031141729 -0.13330616 1.1586677 -0.93193637 -524.71038 0 52700 -524.71038 -524.71038 -0.056374347 -0.10011199 0.081091481 -0.15010253 -524.71038 0 52800 -524.71038 -524.71038 -0.03359561 -0.047439493 -0.045556044 -0.0077912932 -524.71038 0 52896 -524.71038 -524.71038 4.3527038e-05 -4.4199197e-05 6.1861137e-06 0.0001685942 -524.71038 0 Loop time of 0.319997 on 1 procs for 377 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.710373769 -524.710378447 -524.710378447 Force two-norm initial, final = 0.0298252 8.04946e-07 Force max component initial, final = 0.0240414 1.72291e-07 Final line search alpha, max atom move = 1 1.72291e-07 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28489 | 0.28489 | 0.28489 | 0.0 | 89.03 Neigh | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.24 Comm | 0.0084317 | 0.0084317 | 0.0084317 | 0.0 | 2.63 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.01 Modify | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.08 Other | | 0.0256 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 52896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52896 -524.70843 -524.70843 -3.0687696 -26.846776 15.464875 2.175592 -524.70843 0 52900 -524.70843 -524.70843 25.047338 27.321397 16.276841 31.543775 -524.70843 0 53000 -524.70843 -524.70843 0.10765285 -0.41463416 0.28588135 0.45171135 -524.70843 0 53100 -524.70843 -524.70843 0.00040754048 -0.059758895 -0.09945959 0.16044111 -524.70843 0 53200 -524.70843 -524.70843 -0.02290295 0.032703228 -0.11232811 0.010916031 -524.70843 0 53300 -524.70843 -524.70843 -5.6454143e-05 4.4101189e-05 -0.00014103195 -7.243167e-05 -524.70843 0 53302 -524.70843 -524.70843 -0.0024054456 -0.0076789519 0.004583866 -0.0041212508 -524.70843 0 Loop time of 0.346309 on 1 procs for 406 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 = -524.708425077 -524.708429402 -524.708429402 Force two-norm initial, final = 0.0266242 7.87618e-06 Force max component initial, final = 0.0213283 6.10057e-06 Final line search alpha, max atom move = 1 6.10057e-06 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30832 | 0.30832 | 0.30832 | 0.0 | 89.03 Neigh | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.22 Comm | 0.0090983 | 0.0090983 | 0.0090983 | 0.0 | 2.63 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.09 Other | | 0.02774 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 53302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53302 -524.70669 -524.70669 -2.9938812 -23.48074 13.346854 1.152242 -524.70669 0 53400 -524.7067 -524.7067 -0.62479905 -0.09169405 -0.88187152 -0.90083158 -524.7067 0 53500 -524.7067 -524.7067 0.058824362 -0.087076941 0.13471496 0.12883507 -524.7067 0 53594 -524.7067 -524.7067 0.047263393 -0.0022741398 0.09341878 0.050645539 -524.7067 0 Loop time of 0.24859 on 1 procs for 292 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.706692526 -524.706696542 -524.706696542 Force two-norm initial, final = 0.0235029 9.4629e-05 Force max component initial, final = 0.0186542 7.42155e-05 Final line search alpha, max atom move = 1 7.42155e-05 Iterations, force evaluations = 292 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22115 | 0.22115 | 0.22115 | 0.0 | 88.96 Neigh | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.31 Comm | 0.0065134 | 0.0065134 | 0.0065134 | 0.0 | 2.62 Output | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.01 Modify | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.08 Other | | 0.01991 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 53594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53594 -524.70518 -524.70518 -2.8781161 -20.089705 11.290001 0.16535577 -524.70518 0 53600 -524.70519 -524.70519 -0.64497531 -4.0181139 4.4993229 -2.4161349 -524.70519 0 53700 -524.70519 -524.70519 0.41109161 0.45137584 -0.068986071 0.85088506 -524.70519 0 53800 -524.70519 -524.70519 0.12408729 0.18786068 0.17425926 0.01014193 -524.70519 0 53890 -524.70519 -524.70519 -0.049770521 -0.019074617 -0.017728973 -0.11250797 -524.70519 0 Loop time of 0.251931 on 1 procs for 296 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.705182192 -524.705185935 -524.705185935 Force two-norm initial, final = 0.0204588 9.88491e-05 Force max component initial, final = 0.0159601 8.93811e-05 Final line search alpha, max atom move = 1 8.93811e-05 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22412 | 0.22412 | 0.22412 | 0.0 | 88.96 Neigh | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.32 Comm | 0.0066922 | 0.0066922 | 0.0066922 | 0.0 | 2.66 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.02 Modify | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.09 Other | | 0.02005 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 53890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53890 -524.7039 -524.7039 -2.8903601 -16.683237 9.0433779 -1.0312209 -524.7039 0 53900 -524.7039 -524.7039 -1.7461743 -2.5687916 2.8733906 -5.5431219 -524.7039 0 54000 -524.7039 -524.7039 0.30774982 0.51201034 -0.097622281 0.50886139 -524.7039 0 54100 -524.7039 -524.7039 -0.010534133 0.086958438 -0.13277511 0.014214277 -524.7039 0 54200 -524.7039 -524.7039 -0.0022300074 0.0088833388 -0.024973345 0.0093999844 -524.7039 0 54281 -524.7039 -524.7039 -1.5233472e-05 1.9888983e-05 -5.4030063e-05 -1.1559337e-05 -524.7039 0 Loop time of 0.334122 on 1 procs for 391 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.703899169 -524.703902688 -524.703902688 Force two-norm initial, final = 0.0174574 8.87659e-08 Force max component initial, final = 0.0132539 4.29235e-08 Final line search alpha, max atom move = 1 4.29235e-08 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29742 | 0.29742 | 0.29742 | 0.0 | 89.02 Neigh | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 0.23 Comm | 0.0086968 | 0.0086968 | 0.0086968 | 0.0 | 2.60 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.02 Modify | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.09 Other | | 0.02686 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 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 : 54281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54281 -524.70285 -524.70285 -2.7527539 -13.222278 6.9209295 -1.9569132 -524.70285 0 54300 -524.70285 -524.70285 0.14703612 0.27058584 0.36740669 -0.19688418 -524.70285 0 54399 -524.70285 -524.70285 0.039157351 0.052500843 0.045852396 0.019118814 -524.70285 0 Loop time of 0.103132 on 1 procs for 118 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 = -524.702847604 -524.702850951 -524.702850951 Force two-norm initial, final = 0.0146485 8.41735e-05 Force max component initial, final = 0.0105043 4.17089e-05 Final line search alpha, max atom move = 1 4.17089e-05 Iterations, force evaluations = 118 236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.090472 | 0.090472 | 0.090472 | 0.0 | 87.72 Neigh | 0.0016351 | 0.0016351 | 0.0016351 | 0.0 | 1.59 Comm | 0.0027952 | 0.0027952 | 0.0027952 | 0.0 | 2.71 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.01 Modify | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.09 Other | | 0.008123 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 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 : 54399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54399 -524.70203 -524.70203 -2.6223592 -9.713486 4.8231867 -2.9767783 -524.70203 0 54400 -524.70203 -524.70203 7.1984028 10.341458 4.1025347 7.1512161 -524.70203 0 54500 -524.70203 -524.70203 -0.0042938295 -0.049030249 0.0053478863 0.030800875 -524.70203 0 54542 -524.70203 -524.70203 -0.0018711154 -0.0034477596 -0.0013846291 -0.00078095729 -524.70203 0 Loop time of 0.121956 on 1 procs for 143 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 = -524.702030717 -524.702033931 -524.702033931 Force two-norm initial, final = 0.0121374 3.82485e-06 Force max component initial, final = 0.00771677 2.73904e-06 Final line search alpha, max atom move = 1 2.73904e-06 Iterations, force evaluations = 143 286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10885 | 0.10885 | 0.10885 | 0.0 | 89.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031791 | 0.0031791 | 0.0031791 | 0.0 | 2.61 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.03 Modify | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.08 Other | | 0.009792 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54542 -524.70145 -524.70145 -2.5685947 -6.3021972 2.6301061 -4.0336929 -524.70145 0 54600 -524.70145 -524.70145 0.0093440853 0.46926806 -0.38522056 -0.056015243 -524.70145 0 54700 -524.70145 -524.70145 -0.008866096 -0.0075060085 -0.0076284632 -0.011463816 -524.70145 0 54716 -524.70145 -524.70145 -0.00027230124 -0.0023168304 0.0026564281 -0.0011565014 -524.70145 0 Loop time of 0.148353 on 1 procs for 174 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.701450746 -524.701453887 -524.701453887 Force two-norm initial, final = 0.0102418 3.55942e-06 Force max component initial, final = 0.0050067 2.11036e-06 Final line search alpha, max atom move = 1 2.11036e-06 Iterations, force evaluations = 174 348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13144 | 0.13144 | 0.13144 | 0.0 | 88.60 Neigh | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.53 Comm | 0.0039976 | 0.0039976 | 0.0039976 | 0.0 | 2.69 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.02 Modify | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.08 Other | | 0.01198 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 54716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54716 -524.70111 -524.70111 -2.4674162 -2.8260632 0.4874306 -5.0636161 -524.70111 0 54800 -524.70111 -524.70111 -0.21561648 -0.344684 0.19033504 -0.4925005 -524.70111 0 54900 -524.70111 -524.70111 -0.23271112 -0.15889728 -0.35389275 -0.18534334 -524.70111 0 55000 -524.70111 -524.70111 -0.033557421 -0.054784644 -0.0018094843 -0.044078135 -524.70111 0 55010 -524.70111 -524.70111 -0.056253329 -0.021363294 -0.085799251 -0.061597444 -524.70111 0 Loop time of 0.249119 on 1 procs for 294 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 = -524.70110903 -524.701112143 -524.701112143 Force two-norm initial, final = 0.00924773 8.91471e-05 Force max component initial, final = 0.00402272 6.81618e-05 Final line search alpha, max atom move = 1 6.81618e-05 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22137 | 0.22137 | 0.22137 | 0.0 | 88.86 Neigh | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.32 Comm | 0.0065935 | 0.0065935 | 0.0065935 | 0.0 | 2.65 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.02 Modify | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.09 Other | | 0.02009 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 55010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55010 -524.70101 -524.70101 -2.4184112 0.6338589 -1.7474226 -6.14167 -524.70101 0 55100 -524.70101 -524.70101 0.0046952938 -0.028161447 -0.0073239418 0.04957127 -524.70101 0 55187 -524.70101 -524.70101 -0.00033963063 0.0001319481 -0.00068152171 -0.00046931828 -524.70101 0 Loop time of 0.149089 on 1 procs for 177 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 = -524.701005952 -524.701009091 -524.701009091 Force two-norm initial, final = 0.00951553 9.26211e-07 Force max component initial, final = 0.00487915 5.41423e-07 Final line search alpha, max atom move = 1 5.41423e-07 Iterations, force evaluations = 177 354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13294 | 0.13294 | 0.13294 | 0.0 | 89.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0039799 | 0.0039799 | 0.0039799 | 0.0 | 2.67 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.01 Modify | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.09 Other | | 0.01203 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55187 -524.70114 -524.70114 -2.2510851 4.1351189 -3.8068122 -7.081562 -524.70114 0 55200 -524.70114 -524.70114 -0.40216494 -1.0149308 -0.28038856 0.088824511 -524.70114 0 55300 -524.70114 -524.70114 -0.30121848 -0.50372009 -0.24928779 -0.15064758 -524.70114 0 55323 -524.70114 -524.70114 0.034736682 0.064492898 0.034136689 0.0055804587 -524.70114 0 Loop time of 0.115177 on 1 procs for 136 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 = -524.701140977 -524.701144186 -524.701144186 Force two-norm initial, final = 0.0108616 8.84886e-05 Force max component initial, final = 0.00562582 5.1235e-05 Final line search alpha, max atom move = 1 5.1235e-05 Iterations, force evaluations = 136 272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1027 | 0.1027 | 0.1027 | 0.0 | 89.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030088 | 0.0030088 | 0.0030088 | 0.0 | 2.61 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.02 Modify | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.09 Other | | 0.00934 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55323 -524.70151 -524.70151 -2.0971715 7.6766411 -5.9135733 -8.0545824 -524.70151 0 55400 -524.70152 -524.70152 0.56177684 0.17486991 1.8425872 -0.33212662 -524.70152 0 55500 -524.70152 -524.70152 0.058269709 0.28467308 -0.15556284 0.045698884 -524.70152 0 55600 -524.70152 -524.70152 -0.1235328 -0.18909026 -0.17708625 -0.0044218773 -524.70152 0 55700 -524.70152 -524.70152 -1.0698448e-05 0.00271228 -0.0024646375 -0.00027973787 -524.70152 0 55753 -524.70152 -524.70152 3.8865454e-06 -5.9203453e-05 7.2400145e-05 -1.5370556e-06 -524.70152 0 Loop time of 0.364555 on 1 procs for 430 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.701512645 -524.701515959 -524.701515959 Force two-norm initial, final = 0.013024 7.53542e-08 Force max component initial, final = 0.0063988 5.75168e-08 Final line search alpha, max atom move = 1 5.75168e-08 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32427 | 0.32427 | 0.32427 | 0.0 | 88.95 Neigh | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 0.22 Comm | 0.0096192 | 0.0096192 | 0.0096192 | 0.0 | 2.64 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00033236 | 0.00033236 | 0.00033236 | 0.0 | 0.09 Other | | 0.02949 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 55753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55753 -524.70212 -524.70212 -2.0051814 11.082516 -8.0846512 -9.0134085 -524.70212 0 55800 -524.70212 -524.70212 0.31399559 -0.13284205 1.0694106 0.0054182507 -524.70212 0 55900 -524.70212 -524.70212 -0.048741948 -0.0068003817 -0.16496532 0.025539861 -524.70212 0 56000 -524.70212 -524.70212 0.083103299 0.079624935 0.064007986 0.10567698 -524.70212 0 56100 -524.70212 -524.70212 0.00011626315 -0.001417909 0.0033005726 -0.0015338742 -524.70212 0 56114 -524.70212 -524.70212 -0.00012673373 0.00013591482 0.0001848806 -0.0007009966 -524.70212 0 Loop time of 0.305252 on 1 procs for 361 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 = -524.702118488 -524.702121998 -524.702121998 Force two-norm initial, final = 0.015633 1.9385e-06 Force max component initial, final = 0.00880426 5.56892e-07 Final line search alpha, max atom move = 1 5.56892e-07 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27087 | 0.27087 | 0.27087 | 0.0 | 88.74 Neigh | 0.0015681 | 0.0015681 | 0.0015681 | 0.0 | 0.51 Comm | 0.0080812 | 0.0080812 | 0.0080812 | 0.0 | 2.65 Output | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.02 Modify | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.09 Other | | 0.02441 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 56114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56114 -524.70296 -524.70296 -1.8690036 14.54408 -10.215698 -9.9353929 -524.70296 0 56200 -524.70296 -524.70296 -0.0043273966 -0.018267089 0.017595396 -0.012310496 -524.70296 0 56277 -524.70296 -524.70296 -0.00093574668 -0.0012765964 -0.0025101821 0.00097953845 -524.70296 0 Loop time of 0.139486 on 1 procs for 163 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 = -524.702955234 -524.702958965 -524.702958965 Force two-norm initial, final = 0.0184941 3.74767e-06 Force max component initial, final = 0.0115542 1.99416e-06 Final line search alpha, max atom move = 1 1.99416e-06 Iterations, force evaluations = 163 326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12284 | 0.12284 | 0.12284 | 0.0 | 88.06 Neigh | 0.001579 | 0.001579 | 0.001579 | 0.0 | 1.13 Comm | 0.003792 | 0.003792 | 0.003792 | 0.0 | 2.72 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.01 Modify | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.10 Other | | 0.01113 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 56277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56277 -524.70402 -524.70402 -1.7229116 17.991149 -12.342401 -10.817483 -524.70402 0 56300 -524.70402 -524.70402 0.093423985 0.27545541 -0.041561256 0.046377803 -524.70402 0 56400 -524.70402 -524.70402 0.055829682 0.29484281 -0.028869577 -0.098484184 -524.70402 0 56439 -524.70402 -524.70402 -0.0063282078 0.0090959722 -0.0068968792 -0.021183717 -524.70402 0 Loop time of 0.139104 on 1 procs for 162 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 = -524.704018587 -524.704022584 -524.704022584 Force two-norm initial, final = 0.0214931 2.28436e-05 Force max component initial, final = 0.0142926 1.68289e-05 Final line search alpha, max atom move = 1 1.68289e-05 Iterations, force evaluations = 162 324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12257 | 0.12257 | 0.12257 | 0.0 | 88.12 Neigh | 0.0015578 | 0.0015578 | 0.0015578 | 0.0 | 1.12 Comm | 0.0037284 | 0.0037284 | 0.0037284 | 0.0 | 2.68 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.02 Modify | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.09 Other | | 0.01109 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56439 -524.7053 -524.7053 -1.5698776 21.433625 -14.461914 -11.681345 -524.7053 0 56500 -524.70531 -524.70531 0.080762596 -0.34564873 -0.023884284 0.61182081 -524.70531 0 56600 -524.70531 -524.70531 0.0018384386 0.0064735105 -0.018404047 0.017445852 -524.70531 0 56700 -524.70531 -524.70531 -1.509754e-06 -4.8325839e-06 1.1743024e-05 -1.1439702e-05 -524.70531 0 56800 -524.70531 -524.70531 -5.2545431e-07 -2.454382e-06 -2.7970366e-06 3.6750557e-06 -524.70531 0 56843 -524.70531 -524.70531 1.200304e-07 1.0993678e-07 1.973052e-07 5.2849217e-08 -524.70531 0 Loop time of 0.346523 on 1 procs for 404 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.705303333 -524.705307639 -524.705307639 Force two-norm initial, final = 0.0245805 2.25111e-10 Force max component initial, final = 0.0170274 1.56744e-10 Final line search alpha, max atom move = 1 1.56744e-10 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30746 | 0.30746 | 0.30746 | 0.0 | 88.73 Neigh | 0.0015862 | 0.0015862 | 0.0015862 | 0.0 | 0.46 Comm | 0.0092053 | 0.0092053 | 0.0092053 | 0.0 | 2.66 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.09 Other | | 0.02787 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56843 -524.7068 -524.7068 -1.3929335 24.836546 -16.560218 -12.455128 -524.7068 0 56900 -524.70681 -524.70681 1.0427032 1.8560151 0.99830105 0.27379346 -524.70681 0 57000 -524.70681 -524.70681 0.57851361 0.68172204 0.81035052 0.24346826 -524.70681 0 57100 -524.70681 -524.70681 0.090641141 0.018032807 0.24018365 0.013706963 -524.70681 0 57200 -524.70681 -524.70681 0.0026040372 -0.051921199 0.0013682235 0.058365087 -524.70681 0 57253 -524.70681 -524.70681 2.4814045e-05 -0.0092865007 0.00082249146 0.0085384514 -524.70681 0 Loop time of 0.348568 on 1 procs for 410 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.706803323 -524.706807972 -524.706807972 Force two-norm initial, final = 0.0276777 1.20965e-05 Force max component initial, final = 0.0197307 7.3773e-06 Final line search alpha, max atom move = 1 7.3773e-06 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30844 | 0.30844 | 0.30844 | 0.0 | 88.49 Neigh | 0.0024223 | 0.0024223 | 0.0024223 | 0.0 | 0.69 Comm | 0.0092866 | 0.0092866 | 0.0092866 | 0.0 | 2.66 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.10 Other | | 0.02803 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57253 -524.70851 -524.70851 -1.2179058 28.195299 -18.654708 -13.194309 -524.70851 0 57300 -524.70852 -524.70852 -2.317097 -1.329569 -2.5380544 -3.0836675 -524.70852 0 57400 -524.70852 -524.70852 -0.024613052 -0.16004437 0.25953473 -0.17332951 -524.70852 0 57500 -524.70852 -524.70852 -0.061489111 -0.1860364 0.045124029 -0.043554964 -524.70852 0 57600 -524.70852 -524.70852 0.011886398 0.079421934 -0.079195578 0.035432838 -524.70852 0 57700 -524.70852 -524.70852 7.4905112e-05 7.4157667e-05 7.9048381e-05 7.1509287e-05 -524.70852 0 57746 -524.70852 -524.70852 1.6201472e-05 4.3303804e-05 1.272703e-05 -7.4264169e-06 -524.70852 0 Loop time of 0.415038 on 1 procs for 493 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.70851146 -524.708516488 -524.708516488 Force two-norm initial, final = 0.0307826 3.64787e-08 Force max component initial, final = 0.0223989 3.44009e-08 Final line search alpha, max atom move = 1 3.44009e-08 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3702 | 0.3702 | 0.3702 | 0.0 | 89.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010914 | 0.010914 | 0.010914 | 0.0 | 2.63 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00035954 | 0.00035954 | 0.00035954 | 0.0 | 0.09 Other | | 0.0335 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57746 -524.71042 -524.71042 -1.1726966 31.225541 -20.766378 -13.977252 -524.71042 0 57800 -524.71043 -524.71043 -0.47355925 -0.65737566 -0.38864704 -0.37465504 -524.71043 0 57900 -524.71043 -524.71043 -0.19108619 -0.091444873 -0.17458675 -0.30722693 -524.71043 0 58000 -524.71043 -524.71043 -0.14975331 -0.24892292 -0.19444052 -0.0058964946 -524.71043 0 58100 -524.71043 -524.71043 -0.036388897 -0.079311424 -0.00099249223 -0.028862776 -524.71043 0 58200 -524.71043 -524.71043 -0.039728054 -0.034694266 -0.055746424 -0.028743472 -524.71043 0 58300 -524.71043 -524.71043 0.00069611014 0.002270686 -0.00010566523 -7.6690347e-05 -524.71043 0 58400 -524.71043 -524.71043 -9.3843788e-05 0.00012110723 -2.5182912e-05 -0.00037745568 -524.71043 0 58500 -524.71043 -524.71043 4.6482073e-07 2.6827203e-06 -2.1801759e-06 8.9191777e-07 -524.71043 0 58582 -524.71043 -524.71043 -1.2842786e-08 -3.9954194e-08 -1.8762708e-08 2.0188544e-08 -524.71043 0 Loop time of 0.704882 on 1 procs for 836 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.710420038 -524.710425488 -524.710425488 Force two-norm initial, final = 0.0337482 3.94013e-11 Force max component initial, final = 0.0248061 3.17398e-11 Final line search alpha, max atom move = 1 3.17398e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6284 | 0.6284 | 0.6284 | 0.0 | 89.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018556 | 0.018556 | 0.018556 | 0.0 | 2.63 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.09 Other | | 0.05718 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58582 -524.71252 -524.71252 -1.8145313 32.65439 -23.003937 -15.094047 -524.71252 0 58600 -524.71253 -524.71253 1.8631003 0.44531816 1.5158348 3.628148 -524.71253 0 58700 -524.71253 -524.71253 -0.10570318 -0.074071226 -0.18370564 -0.059332683 -524.71253 0 58800 -524.71253 -524.71253 -0.021207684 -0.08201189 0.14270839 -0.12431955 -524.71253 0 58882 -524.71253 -524.71253 0.04092358 0.12107607 0.028287319 -0.026592648 -524.71253 0 Loop time of 0.255976 on 1 procs for 300 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.712522757 -524.712528714 -524.712528714 Force two-norm initial, final = 0.0359617 0.000105753 Force max component initial, final = 0.0259411 9.61831e-05 Final line search alpha, max atom move = 1 9.61831e-05 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22588 | 0.22588 | 0.22588 | 0.0 | 88.24 Neigh | 0.0023654 | 0.0023654 | 0.0023654 | 0.0 | 0.92 Comm | 0.0068219 | 0.0068219 | 0.0068219 | 0.0 | 2.67 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.01 Modify | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.09 Other | | 0.02064 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58882 -524.71482 -524.71482 -4.0316289 30.55039 -25.528628 -17.116649 -524.71482 0 58900 -524.71483 -524.71483 5.3673954 4.5658148 6.1809852 5.3553861 -524.71483 0 59000 -524.71483 -524.71483 0.49335041 -0.70745714 0.97495558 1.2125528 -524.71483 0 59100 -524.71483 -524.71483 -0.14912811 -0.27019372 0.14760871 -0.32479933 -524.71483 0 59200 -524.71483 -524.71483 0.053708272 -0.065403056 0.09960355 0.12692432 -524.71483 0 59300 -524.71483 -524.71483 8.7497466e-05 -0.00039338848 2.6616454e-05 0.00062926442 -524.71483 0 59400 -524.71483 -524.71483 1.9625181e-08 1.3254541e-05 -1.4139031e-05 9.4336553e-07 -524.71483 0 59500 -524.71483 -524.71483 -5.565403e-09 -1.8382803e-08 2.0720619e-08 -1.9034025e-08 -524.71483 0 59557 -524.71483 -524.71483 -1.367363e-08 -2.4531065e-08 -9.58254e-09 -6.9072865e-09 -524.71483 0 Loop time of 0.572266 on 1 procs for 675 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.714819681 -524.714826347 -524.714826347 Force two-norm initial, final = 0.0367138 2.40216e-11 Force max component initial, final = 0.0242696 1.94874e-11 Final line search alpha, max atom move = 1 1.94874e-11 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50859 | 0.50859 | 0.50859 | 0.0 | 88.87 Neigh | 0.0015588 | 0.0015588 | 0.0015588 | 0.0 | 0.27 Comm | 0.015132 | 0.015132 | 0.015132 | 0.0 | 2.64 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00050879 | 0.00050879 | 0.00050879 | 0.0 | 0.09 Other | | 0.04637 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59557 -524.71732 -524.71732 -8.618505 23.083543 -28.568145 -20.370913 -524.71732 0 59600 -524.71733 -524.71733 -0.12815135 0.0063270878 -0.035847457 -0.35493369 -524.71733 0 59700 -524.71733 -524.71733 0.1498468 0.084293711 0.12505245 0.24019424 -524.71733 0 59800 -524.71733 -524.71733 7.0487272e-05 0.00013459567 0.00016875019 -9.1884046e-05 -524.71733 0 59900 -524.71733 -524.71733 1.4814415e-06 4.2771849e-06 -1.4511891e-05 1.467903e-05 -524.71733 0 60000 -524.71733 -524.71733 1.3359328e-08 9.24414e-09 2.3688013e-08 7.1458306e-09 -524.71733 0 60059 -524.71733 -524.71733 -1.3715565e-09 1.8829284e-09 -6.2454721e-09 2.4787418e-10 -524.71733 0 Loop time of 0.424681 on 1 procs for 502 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.717322932 -524.717330651 -524.717330651 Force two-norm initial, final = 0.0361336 8.31013e-12 Force max component initial, final = 0.0226948 4.96146e-12 Final line search alpha, max atom move = 1 4.96146e-12 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37781 | 0.37781 | 0.37781 | 0.0 | 88.96 Neigh | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.19 Comm | 0.011288 | 0.011288 | 0.011288 | 0.0 | 2.66 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.01 Modify | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.09 Other | | 0.03436 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 60059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60059 -524.72006 -524.72006 -15.389374 10.792068 -32.035278 -24.924912 -524.72006 0 60100 -524.72007 -524.72007 -0.049744124 -1.936749 2.8849979 -1.0974813 -524.72007 0 60193 -524.72007 -524.72007 0.067693571 0.21398388 0.020084532 -0.030987698 -524.72007 0 Loop time of 0.115895 on 1 procs for 134 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.720059087 -524.720068377 -524.720068377 Force two-norm initial, final = 0.0367085 0.000175391 Force max component initial, final = 0.0254489 0.000169987 Final line search alpha, max atom move = 1 0.000169987 Iterations, force evaluations = 134 268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10185 | 0.10185 | 0.10185 | 0.0 | 87.88 Neigh | 0.0015793 | 0.0015793 | 0.0015793 | 0.0 | 1.36 Comm | 0.0031154 | 0.0031154 | 0.0031154 | 0.0 | 2.69 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.01 Modify | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.08 Other | | 0.00924 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60193 -524.72307 -524.72307 -23.601295 -4.6075475 -35.803498 -30.39284 -524.72307 0 60200 -524.72308 -524.72308 -2.9616771 -4.1821311 -10.699975 5.9970751 -524.72308 0 60300 -524.72308 -524.72308 -1.1887592 0.38536247 -1.7198997 -2.2317404 -524.72308 0 60400 -524.72308 -524.72308 -0.42768459 -0.34050284 -0.87315093 -0.0694 -524.72308 0 60500 -524.72308 -524.72308 -0.058128024 -0.027513061 -0.063599915 -0.083271097 -524.72308 0 60600 -524.72308 -524.72308 -0.00015314982 -7.679327e-05 -0.00019251908 -0.00019013711 -524.72308 0 60686 -524.72308 -524.72308 -1.5070641e-07 2.9460537e-06 -2.0255073e-06 -1.3726657e-06 -524.72308 0 Loop time of 0.41716 on 1 procs for 493 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.723067095 -524.72307854 -524.72307854 Force two-norm initial, final = 0.041156 5.87842e-09 Force max component initial, final = 0.0284421 2.34029e-09 Final line search alpha, max atom move = 1 2.34029e-09 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36971 | 0.36971 | 0.36971 | 0.0 | 88.63 Neigh | 0.0023913 | 0.0023913 | 0.0023913 | 0.0 | 0.57 Comm | 0.011063 | 0.011063 | 0.011063 | 0.0 | 2.65 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00035357 | 0.00035357 | 0.00035357 | 0.0 | 0.08 Other | | 0.03357 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60686 -524.72639 -524.72639 -32.45239 -21.510407 -39.735102 -36.111661 -524.72639 0 60700 -524.72641 -524.72641 2.1975287 0.36570768 4.3732503 1.8536281 -524.72641 0 60800 -524.72641 -524.72641 -1.1557536 -0.0085217214 -1.7365208 -1.7222184 -524.72641 0 60900 -524.72641 -524.72641 -1.0020302 -1.2850987 -1.0313551 -0.68963679 -524.72641 0 61000 -524.72641 -524.72641 -0.20979642 0.0268767 -0.31512319 -0.34114277 -524.72641 0 61094 -524.72641 -524.72641 0.018647557 0.046434932 -0.0040475525 0.01355529 -524.72641 0 Loop time of 0.346239 on 1 procs for 408 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 = -524.726392774 -524.726406939 -524.726406939 Force two-norm initial, final = 0.0496389 3.86422e-05 Force max component initial, final = 0.0315648 3.68864e-05 Final line search alpha, max atom move = 1 3.68864e-05 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30644 | 0.30644 | 0.30644 | 0.0 | 88.51 Neigh | 0.0023751 | 0.0023751 | 0.0023751 | 0.0 | 0.69 Comm | 0.0092654 | 0.0092654 | 0.0092654 | 0.0 | 2.68 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Modify | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.09 Other | | 0.0278 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61094 -524.73008 -524.73008 -40.770582 -37.121236 -43.582284 -41.608225 -524.73008 0 61100 -524.7301 -524.7301 10.178041 8.2886734 10.896656 11.348794 -524.7301 0 61200 -524.7301 -524.7301 0.010831044 -0.011611707 0.034671253 0.0094335844 -524.7301 0 61300 -524.7301 -524.7301 0.0036373784 -0.00024132636 0.0021740597 0.0089794017 -524.7301 0 61400 -524.7301 -524.7301 1.5565142e-06 -5.552019e-06 4.3195424e-06 5.9020191e-06 -524.7301 0 61429 -524.7301 -524.7301 -6.5001766e-06 -9.6641373e-06 -6.0438378e-06 -3.7925547e-06 -524.7301 0 Loop time of 0.285768 on 1 procs for 335 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 = -524.730082468 -524.730099658 -524.730099658 Force two-norm initial, final = 0.0598551 9.79581e-09 Force max component initial, final = 0.0346201 7.6767e-09 Final line search alpha, max atom move = 1 7.6767e-09 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25292 | 0.25292 | 0.25292 | 0.0 | 88.51 Neigh | 0.0016093 | 0.0016093 | 0.0016093 | 0.0 | 0.56 Comm | 0.0077055 | 0.0077055 | 0.0077055 | 0.0 | 2.70 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.09 Other | | 0.02323 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61429 -524.73418 -524.73418 -47.972628 -50.243738 -47.205404 -46.468742 -524.73418 0 61500 -524.7342 -524.7342 1.7294358 1.0566557 1.6696329 2.4620186 -524.7342 0 61600 -524.7342 -524.7342 0.13814397 -0.062784138 0.28790638 0.18930967 -524.7342 0 61611 -524.7342 -524.7342 -0.10096718 -0.082017168 -0.053512424 -0.16737194 -524.7342 0 Loop time of 0.157294 on 1 procs for 182 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 = -524.734177051 -524.734197285 -524.734197285 Force two-norm initial, final = 0.0696587 0.000165388 Force max component initial, final = 0.0399106 0.000132948 Final line search alpha, max atom move = 1 0.000132948 Iterations, force evaluations = 182 364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13713 | 0.13713 | 0.13713 | 0.0 | 87.18 Neigh | 0.0032165 | 0.0032165 | 0.0032165 | 0.0 | 2.04 Comm | 0.0042634 | 0.0042634 | 0.0042634 | 0.0 | 2.71 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.02 Modify | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.09 Other | | 0.01253 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61611 -524.73871 -524.73871 -53.68328 -59.917922 -50.576806 -50.555112 -524.73871 0 61700 -524.73873 -524.73873 -0.022017371 -0.050869155 -0.041203291 0.026020334 -524.73873 0 61740 -524.73873 -524.73873 -0.098328441 -0.003097915 -0.10836737 -0.18352004 -524.73873 0 Loop time of 0.112063 on 1 procs for 129 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.738707734 -524.738730763 -524.738730763 Force two-norm initial, final = 0.077758 0.000179295 Force max component initial, final = 0.0475936 0.000145769 Final line search alpha, max atom move = 1 0.000145769 Iterations, force evaluations = 129 258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.097362 | 0.097362 | 0.097362 | 0.0 | 86.88 Neigh | 0.002403 | 0.002403 | 0.002403 | 0.0 | 2.14 Comm | 0.0031252 | 0.0031252 | 0.0031252 | 0.0 | 2.79 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.01 Modify | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.08 Other | | 0.009071 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61740 -524.74369 -524.74369 -57.567961 -65.64897 -53.600819 -53.454095 -524.74369 0 61800 -524.74372 -524.74372 -3.3889186 -2.9388848 -0.69296548 -6.5349055 -524.74372 0 61900 -524.74372 -524.74372 1.4471387 1.4053867 1.0438174 1.8922121 -524.74372 0 62000 -524.74372 -524.74372 0.29666612 0.56982006 0.48404916 -0.16387087 -524.74372 0 62100 -524.74372 -524.74372 -0.026552704 -0.023959624 -0.02558218 -0.030116307 -524.74372 0 62189 -524.74372 -524.74372 4.2984367e-05 -3.7072639e-05 2.8769283e-05 0.00013725646 -524.74372 0 Loop time of 0.381892 on 1 procs for 449 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 = -524.743693788 -524.743719067 -524.743719067 Force two-norm initial, final = 0.0833207 2.84306e-07 Force max component initial, final = 0.0521439 1.09018e-07 Final line search alpha, max atom move = 1 1.09018e-07 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33787 | 0.33787 | 0.33787 | 0.0 | 88.47 Neigh | 0.0023873 | 0.0023873 | 0.0023873 | 0.0 | 0.63 Comm | 0.01021 | 0.01021 | 0.01021 | 0.0 | 2.67 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.00032854 | 0.00032854 | 0.00032854 | 0.0 | 0.09 Other | | 0.03103 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62189 -524.74914 -524.74914 -59.70033 -67.825042 -56.132387 -55.143561 -524.74914 0 62200 -524.74916 -524.74916 3.7881193 4.8778484 3.0098459 3.4766637 -524.74916 0 62300 -524.74917 -524.74917 0.35014015 0.4041675 0.32464973 0.32160322 -524.74917 0 62400 -524.74917 -524.74917 0.0053980462 0.014592835 0.0017603481 -0.00015904422 -524.74917 0 62482 -524.74917 -524.74917 0.0053695905 0.0058935595 0.0033667347 0.0068484773 -524.74917 0 Loop time of 0.250336 on 1 procs for 293 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 = -524.749141588 -524.74916851 -524.74916851 Force two-norm initial, final = 0.0863591 1.06162e-05 Force max component initial, final = 0.0538703 5.43929e-06 Final line search alpha, max atom move = 1 5.43929e-06 Iterations, force evaluations = 293 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22065 | 0.22065 | 0.22065 | 0.0 | 88.14 Neigh | 0.0023859 | 0.0023859 | 0.0023859 | 0.0 | 0.95 Comm | 0.0068114 | 0.0068114 | 0.0068114 | 0.0 | 2.72 Output | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.01 Modify | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.09 Other | | 0.02024 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62482 -524.75505 -524.75505 -60.409709 -66.736944 -58.437469 -56.054714 -524.75505 0 62500 -524.75507 -524.75507 -1.3767664 -1.5978201 0.14997503 -2.682454 -524.75507 0 62600 -524.75507 -524.75507 -0.11815254 0.092318859 0.015041358 -0.46181783 -524.75507 0 62700 -524.75507 -524.75507 -0.022265171 -0.014943155 -0.043813195 -0.0080391607 -524.75507 0 62800 -524.75507 -524.75507 -0.0017392486 -0.00057748211 -0.0039907464 -0.00064951723 -524.75507 0 62838 -524.75507 -524.75507 -0.00093779505 -0.00011154289 -0.0011793769 -0.0015224654 -524.75507 0 Loop time of 0.303452 on 1 procs for 356 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.755045323 -524.755073256 -524.755073256 Force two-norm initial, final = 0.0873226 3.2598e-06 Force max component initial, final = 0.0530039 1.20914e-06 Final line search alpha, max atom move = 1 1.20914e-06 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2677 | 0.2677 | 0.2677 | 0.0 | 88.22 Neigh | 0.0028114 | 0.0028114 | 0.0028114 | 0.0 | 0.93 Comm | 0.0081842 | 0.0081842 | 0.0081842 | 0.0 | 2.70 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.08 Other | | 0.02445 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62838 -524.76139 -524.76139 -59.849177 -62.934113 -60.462596 -56.150822 -524.76139 0 62900 -524.76142 -524.76142 4.3554351 5.8422665 5.3091022 1.9149366 -524.76142 0 63000 -524.76142 -524.76142 -0.58889295 -1.5735998 0.81922419 -1.0123032 -524.76142 0 63100 -524.76142 -524.76142 -0.14709395 -0.69829129 0.14119159 0.11581784 -524.76142 0 63200 -524.76142 -524.76142 -0.14969607 -0.21491035 -0.086325468 -0.14785238 -524.76142 0 63300 -524.76142 -524.76142 -0.00013236227 -0.00067650385 0.0002985698 -1.9152778e-05 -524.76142 0 63400 -524.76142 -524.76142 1.1654166e-06 1.3746393e-06 1.3340104e-06 7.8760015e-07 -524.76142 0 63451 -524.76142 -524.76142 1.1552897e-08 4.9826487e-09 2.5128534e-08 4.5475066e-09 -524.76142 0 Loop time of 0.521153 on 1 procs for 613 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.7613882 -524.761416549 -524.761416549 Force two-norm initial, final = 0.0865458 4.20799e-11 Force max component initial, final = 0.0499815 1.99561e-11 Final line search alpha, max atom move = 1 1.99561e-11 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46031 | 0.46031 | 0.46031 | 0.0 | 88.32 Neigh | 0.0040188 | 0.0040188 | 0.0040188 | 0.0 | 0.77 Comm | 0.014054 | 0.014054 | 0.014054 | 0.0 | 2.70 Output | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.01 Modify | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.09 Other | | 0.04223 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 63451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63451 -524.76814 -524.76814 -58.253811 -56.978823 -62.236769 -55.545841 -524.76814 0 63500 -524.76817 -524.76817 -1.4134649 -0.18486922 -1.086154 -2.9693714 -524.76817 0 63600 -524.76817 -524.76817 0.0034111527 -0.0073737638 0.01068028 0.0069269422 -524.76817 0 63700 -524.76817 -524.76817 0.0057738469 0.0032658194 0.0095221582 0.0045335631 -524.76817 0 63794 -524.76817 -524.76817 4.8902721e-05 0.00019921124 1.549229e-05 -6.7995369e-05 -524.76817 0 Loop time of 0.295443 on 1 procs for 343 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.768144054 -524.768172325 -524.768172325 Force two-norm initial, final = 0.0845047 2.37744e-07 Force max component initial, final = 0.0494257 1.58202e-07 Final line search alpha, max atom move = 1 1.58202e-07 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25841 | 0.25841 | 0.25841 | 0.0 | 87.47 Neigh | 0.004817 | 0.004817 | 0.004817 | 0.0 | 1.63 Comm | 0.008033 | 0.008033 | 0.008033 | 0.0 | 2.72 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.01 Modify | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.08 Other | | 0.02389 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63794 -524.77528 -524.77528 -55.873325 -49.421776 -63.808939 -54.38926 -524.77528 0 63800 -524.7753 -524.7753 8.7998684 12.302107 5.0818242 9.0156743 -524.7753 0 63900 -524.77531 -524.77531 -0.61144085 -0.83776923 -0.56478208 -0.43177124 -524.77531 0 64000 -524.77531 -524.77531 -0.013252163 -0.019127658 -0.033450644 0.012821813 -524.77531 0 64048 -524.77531 -524.77531 -0.0011974268 -0.0039692332 -0.0093361106 0.0097130634 -524.77531 0 Loop time of 0.218072 on 1 procs for 254 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 = -524.775279104 -524.775306893 -524.775306893 Force two-norm initial, final = 0.0817067 1.75976e-05 Force max component initial, final = 0.0506723 7.71321e-06 Final line search alpha, max atom move = 1 7.71321e-06 Iterations, force evaluations = 254 508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19104 | 0.19104 | 0.19104 | 0.0 | 87.60 Neigh | 0.0032477 | 0.0032477 | 0.0032477 | 0.0 | 1.49 Comm | 0.0059807 | 0.0059807 | 0.0059807 | 0.0 | 2.74 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.02 Modify | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.10 Other | | 0.01756 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64048 -524.78275 -524.78275 -52.92702 -40.753062 -65.227274 -52.800724 -524.78275 0 64100 -524.78278 -524.78278 -3.0048915 -2.2510232 -1.4968867 -5.2667647 -524.78278 0 64199 -524.78278 -524.78278 0.00085333566 0.0044957211 0.0065490099 -0.008484724 -524.78278 0 Loop time of 0.129694 on 1 procs for 151 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 = -524.782753521 -524.782780533 -524.782780533 Force two-norm initial, final = 0.0786168 2.51397e-05 Force max component initial, final = 0.0517967 6.73754e-06 Final line search alpha, max atom move = 1 6.73754e-06 Iterations, force evaluations = 151 302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11396 | 0.11396 | 0.11396 | 0.0 | 87.87 Neigh | 0.001642 | 0.001642 | 0.001642 | 0.0 | 1.27 Comm | 0.0035167 | 0.0035167 | 0.0035167 | 0.0 | 2.71 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.01 Modify | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.08 Other | | 0.01046 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64199 -524.79052 -524.79052 -49.597353 -31.377021 -66.488213 -50.926824 -524.79052 0 64200 -524.79052 -524.79052 7.4719995 17.677132 -1.4549056 6.1937716 -524.79052 0 64300 -524.79055 -524.79055 -0.22004216 -0.45230791 -0.14985888 -0.057959687 -524.79055 0 64400 -524.79055 -524.79055 0.072073204 0.083397341 0.016974371 0.1158479 -524.79055 0 64500 -524.79055 -524.79055 0.0026097855 -0.003309038 0.015783902 -0.0046455075 -524.79055 0 64584 -524.79055 -524.79055 0.00014119705 0.00039500904 -0.00023840102 0.00026698312 -524.79055 0 Loop time of 0.326353 on 1 procs for 385 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 = -524.790522884 -524.790548909 -524.790548909 Force two-norm initial, final = 0.0756257 5.41663e-07 Force max component initial, final = 0.0527961 3.13656e-07 Final line search alpha, max atom move = 1 3.13656e-07 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28917 | 0.28917 | 0.28917 | 0.0 | 88.61 Neigh | 0.0016031 | 0.0016031 | 0.0016031 | 0.0 | 0.49 Comm | 0.0087807 | 0.0087807 | 0.0087807 | 0.0 | 2.69 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Modify | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.09 Other | | 0.02647 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64584 -524.79854 -524.79854 -46.047319 -21.661122 -67.668057 -48.812779 -524.79854 0 64600 -524.79856 -524.79856 0.76833333 -12.241395 -3.220404 17.766799 -524.79856 0 64700 -524.79856 -524.79856 -0.024279825 -0.028135269 0.011874138 -0.056578344 -524.79856 0 64800 -524.79856 -524.79856 0.00018284623 -0.0046853315 -0.0024230399 0.0076569101 -524.79856 0 64900 -524.79856 -524.79856 6.9991927e-06 5.4469255e-05 -0.00011065212 7.7180445e-05 -524.79856 0 64914 -524.79856 -524.79856 3.4413204e-06 4.3630294e-05 -1.3678484e-05 -1.9627849e-05 -524.79856 0 Loop time of 0.282105 on 1 procs for 330 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 = -524.798539371 -524.798564248 -524.798564248 Force two-norm initial, final = 0.0730701 6.8118e-08 Force max component initial, final = 0.0537312 3.46433e-08 Final line search alpha, max atom move = 1 3.46433e-08 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24902 | 0.24902 | 0.24902 | 0.0 | 88.27 Neigh | 0.0024109 | 0.0024109 | 0.0024109 | 0.0 | 0.85 Comm | 0.0077252 | 0.0077252 | 0.0077252 | 0.0 | 2.74 Output | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.02 Modify | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.08 Other | | 0.02266 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 6 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64914 -524.80675 -524.80675 -42.404147 -11.864255 -68.761296 -46.58689 -524.80675 0 65000 -524.80678 -524.80678 2.1522951 3.5661251 2.0009953 0.88976496 -524.80678 0 65100 -524.80678 -524.80678 0.38930036 0.47482199 0.70018793 -0.0071088557 -524.80678 0 65200 -524.80678 -524.80678 -0.0028802306 -0.10374813 -0.11447418 0.20958162 -524.80678 0 65277 -524.80678 -524.80678 -0.0023310948 -0.0051367806 -0.03911362 0.037257116 -524.80678 0 Loop time of 0.307097 on 1 procs for 363 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 = -524.806752669 -524.806776325 -524.806776325 Force two-norm initial, final = 0.0711776 5.3447e-05 Force max component initial, final = 0.0545976 3.10564e-05 Final line search alpha, max atom move = 1 3.10564e-05 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27275 | 0.27275 | 0.27275 | 0.0 | 88.82 Neigh | 0.00082016 | 0.00082016 | 0.00082016 | 0.0 | 0.27 Comm | 0.0081537 | 0.0081537 | 0.0081537 | 0.0 | 2.66 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.01 Modify | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.09 Other | | 0.02506 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 2 Dangerous builds = 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 : 65277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65277 -524.81511 -524.81511 -38.768345 -2.208184 -69.829744 -44.267106 -524.81511 0 65300 -524.81513 -524.81513 -0.29531931 1.7186015 -4.4330314 1.828472 -524.81513 0 65400 -524.81513 -524.81513 0.14371823 0.094623039 0.16620762 0.17032402 -524.81513 0 65500 -524.81513 -524.81513 -0.003813695 -0.0056619462 0.0024182468 -0.0081973855 -524.81513 0 65576 -524.81513 -524.81513 0.00018885861 -0.0019940548 9.7391203e-05 0.0024632395 -524.81513 0 Loop time of 0.253474 on 1 procs for 299 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 = -524.815110875 -524.81513322 -524.81513322 Force two-norm initial, final = 0.0700806 2.76873e-06 Force max component initial, final = 0.0554444 1.95577e-06 Final line search alpha, max atom move = 1 1.95577e-06 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22505 | 0.22505 | 0.22505 | 0.0 | 88.79 Neigh | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.31 Comm | 0.0067346 | 0.0067346 | 0.0067346 | 0.0 | 2.66 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.02 Modify | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.08 Other | | 0.02065 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 2 Dangerous builds = 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 : 65576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65576 -524.82356 -524.82356 -35.212673 7.1517563 -70.766753 -42.023022 -524.82356 0 65600 -524.82358 -524.82358 -0.84882014 0.41892965 -1.9438217 -1.0215684 -524.82358 0 65700 -524.82358 -524.82358 0.0013653588 -0.010257191 0.0030056383 0.011347629 -524.82358 0 65732 -524.82358 -524.82358 0.0019052891 0.012214313 -0.009063693 0.0025652475 -524.82358 0 Loop time of 0.135247 on 1 procs for 156 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 = -524.823560797 -524.823581908 -524.823581908 Force two-norm initial, final = 0.0697868 1.61587e-05 Force max component initial, final = 0.0561869 9.69753e-06 Final line search alpha, max atom move = 1 9.69753e-06 Iterations, force evaluations = 156 312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11759 | 0.11759 | 0.11759 | 0.0 | 86.94 Neigh | 0.0031569 | 0.0031569 | 0.0031569 | 0.0 | 2.33 Comm | 0.0036926 | 0.0036926 | 0.0036926 | 0.0 | 2.73 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.02 Modify | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.09 Other | | 0.01067 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65732 -524.83205 -524.83205 -31.788132 16.11287 -71.696998 -39.780268 -524.83205 0 65800 -524.83207 -524.83207 -0.78185744 -0.3551929 -1.8803266 -0.11005278 -524.83207 0 65900 -524.83207 -524.83207 0.023392714 -0.053194743 0.95832615 -0.83495327 -524.83207 0 66000 -524.83207 -524.83207 0.43877691 0.24729578 0.55510466 0.5139303 -524.83207 0 66100 -524.83207 -524.83207 -0.017194158 -0.031566618 -0.033507254 0.013491397 -524.83207 0 66200 -524.83207 -524.83207 -3.5024152e-05 -3.9748021e-05 -5.44702e-05 -1.0854235e-05 -524.83207 0 66300 -524.83207 -524.83207 -6.8006137e-06 -7.0060165e-06 -6.1574439e-06 -7.2383805e-06 -524.83207 0 66320 -524.83207 -524.83207 -2.0458916e-07 -1.2033543e-07 -2.9443483e-07 -1.9899721e-07 -524.83207 0 Loop time of 0.500403 on 1 procs for 588 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.832048872 -524.832068708 -524.832068708 Force two-norm initial, final = 0.070255 6.95277e-10 Force max component initial, final = 0.0569242 2.33768e-10 Final line search alpha, max atom move = 1 2.33768e-10 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4432 | 0.4432 | 0.4432 | 0.0 | 88.57 Neigh | 0.0031543 | 0.0031543 | 0.0031543 | 0.0 | 0.63 Comm | 0.01323 | 0.01323 | 0.01323 | 0.0 | 2.64 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00046062 | 0.00046062 | 0.00046062 | 0.0 | 0.09 Other | | 0.04028 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66320 -524.84052 -524.84052 -28.572678 24.522446 -72.589105 -37.651374 -524.84052 0 66400 -524.84054 -524.84054 -1.2963113 0.15997695 -4.1113755 0.062464771 -524.84054 0 66500 -524.84054 -524.84054 -0.2387339 -0.75636922 -0.10151473 0.14168227 -524.84054 0 66572 -524.84054 -524.84054 -0.051593202 -0.050093591 0.010687687 -0.1153737 -524.84054 0 Loop time of 0.216374 on 1 procs for 252 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.840521053 -524.840539609 -524.840539609 Force two-norm initial, final = 0.0713667 0.000120814 Force max component initial, final = 0.0576312 9.15988e-05 Final line search alpha, max atom move = 1 9.15988e-05 Iterations, force evaluations = 252 504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18921 | 0.18921 | 0.18921 | 0.0 | 87.45 Neigh | 0.0039301 | 0.0039301 | 0.0039301 | 0.0 | 1.82 Comm | 0.005899 | 0.005899 | 0.005899 | 0.0 | 2.73 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.01 Modify | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.08 Other | | 0.01713 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66572 -524.84892 -524.84892 -25.628464 32.318246 -73.447466 -35.756171 -524.84892 0 66600 -524.84894 -524.84894 -0.33016575 0.21129516 -0.64122554 -0.56056687 -524.84894 0 66700 -524.84894 -524.84894 0.27589869 0.70272656 -0.23490502 0.35987453 -524.84894 0 66764 -524.84894 -524.84894 0.027462341 0.062878315 -0.0091834399 0.028692147 -524.84894 0 Loop time of 0.164503 on 1 procs for 192 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.848923205 -524.84894052 -524.84894052 Force two-norm initial, final = 0.0729947 7.98132e-05 Force max component initial, final = 0.0583116 4.99187e-05 Final line search alpha, max atom move = 1 4.99187e-05 Iterations, force evaluations = 192 384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14454 | 0.14454 | 0.14454 | 0.0 | 87.87 Neigh | 0.0024111 | 0.0024111 | 0.0024111 | 0.0 | 1.47 Comm | 0.0044224 | 0.0044224 | 0.0044224 | 0.0 | 2.69 Output | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.01 Modify | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.08 Other | | 0.01296 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66764 -524.8572 -524.8572 -22.798583 39.657739 -74.30557 -33.747917 -524.8572 0 66800 -524.85722 -524.85722 -1.145269 -3.1266995 -0.098437603 -0.21066997 -524.85722 0 66900 -524.85722 -524.85722 0.22267444 0.67463245 0.19039071 -0.19699984 -524.85722 0 67000 -524.85722 -524.85722 0.26469214 0.16655401 0.31553145 0.31199094 -524.85722 0 67100 -524.85722 -524.85722 0.065612497 0.1093389 -0.12683313 0.21433172 -524.85722 0 67200 -524.85722 -524.85722 -0.0067193454 -0.0026368793 -0.013381291 -0.0041398663 -524.85722 0 67300 -524.85722 -524.85722 -3.2305862e-07 3.1922556e-06 4.6748141e-06 -8.8362456e-06 -524.85722 0 67356 -524.85722 -524.85722 1.4566472e-07 1.3818585e-07 2.1871221e-07 8.0096096e-08 -524.85722 0 Loop time of 0.501657 on 1 procs for 592 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.85720133 -524.857217433 -524.857217433 Force two-norm initial, final = 0.0749381 2.63059e-10 Force max component initial, final = 0.0589919 1.7364e-10 Final line search alpha, max atom move = 1 1.7364e-10 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.446 | 0.446 | 0.446 | 0.0 | 88.91 Neigh | 0.0015559 | 0.0015559 | 0.0015559 | 0.0 | 0.31 Comm | 0.013213 | 0.013213 | 0.013213 | 0.0 | 2.63 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.02 Modify | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.09 Other | | 0.04034 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67356 -524.8653 -524.8653 -20.329523 46.181208 -75.103507 -32.066271 -524.8653 0 67400 -524.86532 -524.86532 -1.1834094 -0.93296189 -1.1832114 -1.434055 -524.86532 0 67500 -524.86532 -524.86532 -0.23476234 -0.13096594 -0.29377193 -0.27954915 -524.86532 0 67600 -524.86532 -524.86532 -0.0043511999 -0.0030632218 -0.0061203198 -0.003870058 -524.86532 0 67681 -524.86532 -524.86532 0.0046475111 0.0036898534 0.004974043 0.0052786368 -524.86532 0 Loop time of 0.274753 on 1 procs for 325 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 = -524.86530169 -524.865316559 -524.865316559 Force two-norm initial, final = 0.0770471 6.60038e-06 Force max component initial, final = 0.0596245 4.19068e-06 Final line search alpha, max atom move = 1 4.19068e-06 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24518 | 0.24518 | 0.24518 | 0.0 | 89.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0071871 | 0.0071871 | 0.0071871 | 0.0 | 2.62 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.01 Modify | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.09 Other | | 0.02211 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67681 -524.87317 -524.87317 -18.092704 52.116321 -75.876932 -30.517503 -524.87317 0 67700 -524.87318 -524.87318 -0.061197022 -0.75206232 -1.1573315 1.7258027 -524.87318 0 67800 -524.87318 -524.87318 0.17926049 0.1522643 0.26527351 0.12024366 -524.87318 0 67900 -524.87318 -524.87318 0.19650549 0.30422075 0.11715361 0.16814211 -524.87318 0 68000 -524.87318 -524.87318 0.1248293 0.08315263 0.14391762 0.14741766 -524.87318 0 68065 -524.87318 -524.87318 0.008145792 0.020232952 0.020892326 -0.016687901 -524.87318 0 Loop time of 0.325685 on 1 procs for 384 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 = -524.873170746 -524.873184433 -524.873184433 Force two-norm initial, final = 0.0792389 5.72805e-05 Force max component initial, final = 0.0602377 1.65864e-05 Final line search alpha, max atom move = 1 1.65864e-05 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28983 | 0.28983 | 0.28983 | 0.0 | 88.99 Neigh | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.25 Comm | 0.0085676 | 0.0085676 | 0.0085676 | 0.0 | 2.63 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.09 Other | | 0.02616 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 68065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68065 -524.88076 -524.88076 -16.114529 57.406892 -76.603309 -29.147171 -524.88076 0 68100 -524.88077 -524.88077 -0.66995781 -5.2738485 1.1023343 2.1616408 -524.88077 0 68200 -524.88077 -524.88077 0.28885122 -0.34077955 -0.34027655 1.5476098 -524.88077 0 68300 -524.88077 -524.88077 0.03514284 0.22501094 -0.11002424 -0.0095581902 -524.88077 0 68394 -524.88077 -524.88077 0.017224399 -0.043423414 0.01889086 0.076205752 -524.88077 0 Loop time of 0.279843 on 1 procs for 329 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.880755446 -524.880768 -524.880768 Force two-norm initial, final = 0.0813911 8.35498e-05 Force max component initial, final = 0.0608136 6.04979e-05 Final line search alpha, max atom move = 1 6.04979e-05 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24878 | 0.24878 | 0.24878 | 0.0 | 88.90 Neigh | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.28 Comm | 0.0073838 | 0.0073838 | 0.0073838 | 0.0 | 2.64 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.01 Modify | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.10 Other | | 0.02257 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 68394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68394 -524.888 -524.888 -14.373114 61.974732 -77.309554 -27.784518 -524.888 0 68400 -524.88801 -524.88801 -4.2514275 0.04610499 -1.7962837 -11.004104 -524.88801 0 68500 -524.88801 -524.88801 -0.40445288 -0.14570298 -0.8880132 -0.17964245 -524.88801 0 68569 -524.88801 -524.88801 0.039290194 0.015809159 0.051681691 0.050379731 -524.88801 0 Loop time of 0.152251 on 1 procs for 175 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.888003304 -524.888014685 -524.888014685 Force two-norm initial, final = 0.0833709 7.80813e-05 Force max component initial, final = 0.0613736 4.10294e-05 Final line search alpha, max atom move = 1 4.10294e-05 Iterations, force evaluations = 175 350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13432 | 0.13432 | 0.13432 | 0.0 | 88.22 Neigh | 0.001605 | 0.001605 | 0.001605 | 0.0 | 1.05 Comm | 0.0041082 | 0.0041082 | 0.0041082 | 0.0 | 2.70 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.02 Modify | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.09 Other | | 0.01205 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68569 -524.89486 -524.89486 -12.843176 66.033716 -77.933546 -26.629699 -524.89486 0 68600 -524.89487 -524.89487 -1.1611446 -0.96121165 -0.54993051 -1.9722917 -524.89487 0 68700 -524.89487 -524.89487 -0.012312905 -0.3962957 -0.18204373 0.54140072 -524.89487 0 68800 -524.89487 -524.89487 0.084241815 0.081906745 0.098980136 0.071838565 -524.89487 0 68900 -524.89487 -524.89487 -0.01925649 0.012644317 -0.015749039 -0.054664749 -524.89487 0 68983 -524.89487 -524.89487 -0.0006926094 -0.0016204941 -0.0019712405 0.0015139065 -524.89487 0 Loop time of 0.35251 on 1 procs for 414 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.894862218 -524.894872498 -524.894872498 Force two-norm initial, final = 0.0852212 2.97553e-06 Force max component initial, final = 0.0618684 1.56493e-06 Final line search alpha, max atom move = 1 1.56493e-06 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3121 | 0.3121 | 0.3121 | 0.0 | 88.54 Neigh | 0.0023606 | 0.0023606 | 0.0023606 | 0.0 | 0.67 Comm | 0.0094192 | 0.0094192 | 0.0094192 | 0.0 | 2.67 Output | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.01 Modify | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.09 Other | | 0.02827 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68983 -524.90128 -524.90128 -11.569974 69.409471 -78.587735 -25.531659 -524.90128 0 69000 -524.90129 -524.90129 -0.76993456 1.2880756 -0.036168833 -3.5617104 -524.90129 0 69100 -524.90129 -524.90129 -0.21904744 -0.20652113 -0.24594661 -0.20467457 -524.90129 0 69200 -524.90129 -524.90129 0.092241693 0.092831827 0.031465377 0.15242788 -524.90129 0 69300 -524.90129 -524.90129 -0.03439381 -0.009144325 -0.00040764274 -0.093629461 -524.90129 0 69400 -524.90129 -524.90129 -0.00032051284 -0.00030827096 -0.00034186846 -0.0003113991 -524.90129 0 69404 -524.90129 -524.90129 0.0026091377 0.0021512222 0.0017245905 0.0039516003 -524.90129 0 Loop time of 0.358568 on 1 procs for 421 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.901280915 -524.90129013 -524.90129013 Force two-norm initial, final = 0.0868582 3.90441e-06 Force max component initial, final = 0.0623872 3.137e-06 Final line search alpha, max atom move = 1 3.137e-06 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31746 | 0.31746 | 0.31746 | 0.0 | 88.54 Neigh | 0.002387 | 0.002387 | 0.002387 | 0.0 | 0.67 Comm | 0.009515 | 0.009515 | 0.009515 | 0.0 | 2.65 Output | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.02 Modify | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.09 Other | | 0.02882 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69404 -524.90721 -524.90721 -10.408752 72.233983 -79.119142 -24.341097 -524.90721 0 69500 -524.90722 -524.90722 -1.1083199 -0.40493244 -0.76115475 -2.1588725 -524.90722 0 69600 -524.90722 -524.90722 -0.1491916 -0.18777734 -0.16802185 -0.091775616 -524.90722 0 69700 -524.90722 -524.90722 -0.065705759 -0.11176824 -0.1058803 0.020531266 -524.90722 0 69707 -524.90722 -524.90722 -0.067862577 -0.069026687 -0.071909883 -0.062651162 -524.90722 0 Loop time of 0.260133 on 1 procs for 303 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.907208918 -524.907217089 -524.907217089 Force two-norm initial, final = 0.0881917 0.00010308 Force max component initial, final = 0.0628086 5.70872e-05 Final line search alpha, max atom move = 1 5.70872e-05 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22959 | 0.22959 | 0.22959 | 0.0 | 88.26 Neigh | 0.0023863 | 0.0023863 | 0.0023863 | 0.0 | 0.92 Comm | 0.0069346 | 0.0069346 | 0.0069346 | 0.0 | 2.67 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.02 Modify | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.09 Other | | 0.02094 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69707 -524.9126 -524.9126 -9.4280731 74.448415 -79.648566 -23.084068 -524.9126 0 69800 -524.9126 -524.9126 -0.73899244 -0.85126955 -2.1709027 0.80519488 -524.9126 0 69900 -524.9126 -524.9126 0.23280275 0.35987727 0.2353471 0.10318389 -524.9126 0 70000 -524.9126 -524.9126 -0.054928561 -0.1560523 -0.040366119 0.031632733 -524.9126 0 70059 -524.9126 -524.9126 -0.095393463 -0.050852964 -0.15567152 -0.079655905 -524.9126 0 Loop time of 0.298344 on 1 procs for 352 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 = -524.912596685 -524.912603865 -524.912603865 Force two-norm initial, final = 0.0892503 0.000148026 Force max component initial, final = 0.0632285 0.000123582 Final line search alpha, max atom move = 1 0.000123582 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26535 | 0.26535 | 0.26535 | 0.0 | 88.94 Neigh | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.26 Comm | 0.0078449 | 0.0078449 | 0.0078449 | 0.0 | 2.63 Output | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.01 Modify | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.10 Other | | 0.02404 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 70059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70059 -524.9174 -524.9174 -8.4574079 76.263157 -80.0973 -21.53808 -524.9174 0 70100 -524.9174 -524.9174 0.68993567 0.81935139 2.3902269 -1.1397713 -524.9174 0 70200 -524.9174 -524.9174 0.27175825 -0.33400273 0.2354767 0.91380079 -524.9174 0 70300 -524.9174 -524.9174 -0.14457107 -0.060800048 -0.22551009 -0.14740307 -524.9174 0 70400 -524.9174 -524.9174 0.016118452 -0.006778658 0.048232149 0.0069018642 -524.9174 0 70482 -524.9174 -524.9174 0.00026890434 0.00099166051 0.00072758382 -0.0009125313 -524.9174 0 Loop time of 0.359375 on 1 procs for 423 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.9173959 -524.917402118 -524.917402118 Force two-norm initial, final = 0.0900514 1.27711e-06 Force max component initial, final = 0.0635843 7.87185e-07 Final line search alpha, max atom move = 1 7.87185e-07 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31902 | 0.31902 | 0.31902 | 0.0 | 88.77 Neigh | 0.0015759 | 0.0015759 | 0.0015759 | 0.0 | 0.44 Comm | 0.0095167 | 0.0095167 | 0.0095167 | 0.0 | 2.65 Output | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.01 Modify | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.09 Other | | 0.02889 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70482 -524.92156 -524.92156 -7.3492041 77.674253 -80.194793 -19.527072 -524.92156 0 70500 -524.92156 -524.92156 2.0075204 2.6473267 2.6444678 0.73076655 -524.92156 0 70599 -524.92156 -524.92156 0.00084339847 0.0017987771 0.0023511731 -0.0016197547 -524.92156 0 Loop time of 0.101914 on 1 procs for 117 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.921559615 -524.921564916 -524.921564916 Force two-norm initial, final = 0.0904216 8.80806e-06 Force max component initial, final = 0.0636614 2.37521e-06 Final line search alpha, max atom move = 1 2.37521e-06 Iterations, force evaluations = 117 234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.088623 | 0.088623 | 0.088623 | 0.0 | 86.96 Neigh | 0.0023937 | 0.0023937 | 0.0023937 | 0.0 | 2.35 Comm | 0.0028467 | 0.0028467 | 0.0028467 | 0.0 | 2.79 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.01 Modify | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.07 Other | | 0.007963 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70599 -524.92504 -524.92504 -6.2625661 78.646961 -80.321164 -17.113495 -524.92504 0 70600 -524.92504 -524.92504 9.4699458 11.791331 5.011205 11.607302 -524.92504 0 70700 -524.92505 -524.92505 -0.047313986 -0.043950815 -0.20778719 0.10979605 -524.92505 0 70800 -524.92505 -524.92505 0.021283825 0.018479587 0.017257289 0.028114599 -524.92505 0 70900 -524.92505 -524.92505 0.0073526491 0.005298214 0.0074281509 0.0093315823 -524.92505 0 70907 -524.92505 -524.92505 -0.00063077819 0.0043475342 -0.0031997789 -0.0030400899 -524.92505 0 Loop time of 0.262531 on 1 procs for 308 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 = -524.925042546 -524.925047013 -524.925047013 Force two-norm initial, final = 0.0905767 5.56628e-06 Force max component initial, final = 0.0637614 3.45106e-06 Final line search alpha, max atom move = 1 3.45106e-06 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23267 | 0.23267 | 0.23267 | 0.0 | 88.63 Neigh | 0.0015669 | 0.0015669 | 0.0015669 | 0.0 | 0.60 Comm | 0.007 | 0.007 | 0.007 | 0.0 | 2.67 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.08 Other | | 0.02103 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70907 -524.9278 -524.9278 -5.0570859 79.28023 -80.317098 -14.13439 -524.9278 0 71000 -524.92781 -524.92781 0.0049439624 0.026841785 0.087383027 -0.099392925 -524.92781 0 71046 -524.92781 -524.92781 0.00445457 0.04457461 0.0017874491 -0.03299835 -524.92781 0 Loop time of 0.119251 on 1 procs for 139 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 = -524.927801465 -524.927805192 -524.927805192 Force two-norm initial, final = 0.0904815 4.47575e-05 Force max component initial, final = 0.0637579 3.53831e-05 Final line search alpha, max atom move = 1 3.53831e-05 Iterations, force evaluations = 139 278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10491 | 0.10491 | 0.10491 | 0.0 | 87.97 Neigh | 0.0015752 | 0.0015752 | 0.0015752 | 0.0 | 1.32 Comm | 0.0032012 | 0.0032012 | 0.0032012 | 0.0 | 2.68 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.01 Modify | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.10 Other | | 0.009434 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71046 -524.9298 -524.9298 -3.7009865 79.641908 -80.15324 -10.591627 -524.9298 0 71100 -524.9298 -524.9298 -0.077206563 -0.15519456 -0.030306187 -0.046118943 -524.9298 0 71200 -524.9298 -524.9298 0.00025531488 0.00018523975 0.0012609566 -0.00068025169 -524.9298 0 71300 -524.9298 -524.9298 -6.2719675e-08 2.992408e-06 -5.443189e-06 2.262622e-06 -524.9298 0 71301 -524.9298 -524.9298 3.5455402e-05 5.8407628e-05 4.4087938e-05 3.8706378e-06 -524.9298 0 Loop time of 0.216511 on 1 procs for 255 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.929795582 -524.929798698 -524.929798698 Force two-norm initial, final = 0.0901913 5.84174e-08 Force max component initial, final = 0.0636277 4.63636e-08 Final line search alpha, max atom move = 1 4.63636e-08 Iterations, force evaluations = 255 510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19237 | 0.19237 | 0.19237 | 0.0 | 88.85 Neigh | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.38 Comm | 0.0057418 | 0.0057418 | 0.0057418 | 0.0 | 2.65 Output | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.02 Modify | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.08 Other | | 0.01737 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 71301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71301 -524.93099 -524.93099 -2.2245073 79.625304 -79.848804 -6.4500219 -524.93099 0 71400 -524.93099 -524.93099 -0.020649763 -0.021792302 -0.035631089 -0.0045258983 -524.93099 0 71468 -524.93099 -524.93099 -0.0034478681 0.001228345 -0.0063345948 -0.0052373545 -524.93099 0 Loop time of 0.141105 on 1 procs for 167 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.930987068 -524.930989733 -524.930989733 Force two-norm initial, final = 0.0896984 1.03254e-05 Force max component initial, final = 0.0633859 5.02873e-06 Final line search alpha, max atom move = 1 5.02873e-06 Iterations, force evaluations = 167 334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.125 | 0.125 | 0.125 | 0.0 | 88.59 Neigh | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.55 Comm | 0.0037603 | 0.0037603 | 0.0037603 | 0.0 | 2.66 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.01 Modify | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.09 Other | | 0.01144 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 71468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71468 -524.93134 -524.93134 -0.65374468 79.365506 -79.4053 -1.9214401 -524.93134 0 71500 -524.93134 -524.93134 0.27057646 0.17248717 0.47816552 0.16107669 -524.93134 0 71600 -524.93134 -524.93134 -0.0009141046 -0.0012269059 -0.00067171912 -0.0008436888 -524.93134 0 71691 -524.93134 -524.93134 2.8523353e-08 1.883717e-06 -6.0371318e-07 -1.1944338e-06 -524.93134 0 Loop time of 0.187071 on 1 procs for 223 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 = -524.93134155 -524.931343968 -524.931343968 Force two-norm initial, final = 0.0891371 2.07912e-09 Force max component initial, final = 0.0630337 1.49528e-09 Final line search alpha, max atom move = 1 1.49528e-09 Iterations, force evaluations = 223 446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1666 | 0.1666 | 0.1666 | 0.0 | 89.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0050282 | 0.0050282 | 0.0050282 | 0.0 | 2.69 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.02 Modify | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.09 Other | | 0.01524 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:01:02 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.52401 3.52401 3.52401 Created orthogonal box = (0 0 0) to (4.31601 2.49185 118.006) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.75469 4.9837 6.10377 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 2 1 31 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.376 | 4.376 | 4.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -523.78397 -523.78397 4118.43 -238.18608 -238.18608 12831.662 -523.78397 0 100 -524.46936 -524.46936 -41.193102 -60.314928 79.63843 -142.90281 -524.46936 0 200 -524.47785 -524.47785 -63.134269 18.278135 -322.93745 115.25651 -524.47785 0 300 -524.48018 -524.48018 7.7414745 -8.6186416 3.6075335 28.235532 -524.48018 0 400 -524.48033 -524.48033 1.8838059 -17.573668 3.0867195 20.138366 -524.48033 0 500 -524.48043 -524.48043 33.916588 40.317949 12.962505 48.469312 -524.48043 0 600 -524.57899 -524.57899 -697.81371 -1366.2663 -452.69086 -274.48399 -524.57899 0 700 -524.94846 -524.94846 233.16954 -358.15217 31.435219 1026.2256 -524.94846 0 800 -525.03845 -525.03845 13.666153 -354.13079 605.00802 -209.87877 -525.03845 0 900 -525.06395 -525.06395 -582.75895 -826.17819 97.844466 -1019.9431 -525.06395 0 1000 -525.08548 -525.08548 -16.502142 25.075383 51.822689 -126.4045 -525.08548 0 1100 -525.09041 -525.09041 -57.01062 56.568773 -181.46387 -46.136761 -525.09041 0 1200 -525.10271 -525.10271 7.4557128 -107.98184 139.43544 -9.086459 -525.10271 0 1300 -525.10464 -525.10464 3.4689583 -30.848905 28.722106 12.533674 -525.10464 0 1400 -525.10472 -525.10472 10.341481 9.3200161 8.5815239 13.122905 -525.10472 0 1500 -525.10477 -525.10477 0.048236273 -0.034958986 0.6240997 -0.44443189 -525.10477 0 1600 -525.1048 -525.1048 1.576771 5.9724074 0.37138849 -1.613483 -525.1048 0 1700 -525.1048 -525.1048 1.8879934 1.6439009 1.5750917 2.4449874 -525.1048 0 1800 -525.1048 -525.1048 -0.035680912 -0.088943742 -0.089098409 0.070999416 -525.1048 0 1900 -525.1048 -525.1048 0.0038293562 0.05533864 0.0066526585 -0.05050323 -525.1048 0 2000 -525.1048 -525.1048 -0.12337936 0.003957638 -0.13560312 -0.23849261 -525.1048 0 2100 -525.1048 -525.1048 0.0023923691 -0.018504025 -0.026456 0.052137132 -525.1048 0 2200 -525.1048 -525.1048 0.0063294004 0.008712856 0.0056226496 0.0046526956 -525.1048 0 2300 -525.1048 -525.1048 1.6306959e-05 0.00052554123 3.3538486e-05 -0.00051015884 -525.1048 0 2307 -525.1048 -525.1048 3.5974975e-05 -0.00079689051 -0.00025866187 0.0011634773 -525.1048 0 Loop time of 2.19472 on 1 procs for 2307 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.783969739 -525.104799138 -525.104799138 Force two-norm initial, final = 11.3142 2.75528e-06 Force max component initial, final = 10.1644 9.21364e-07 Final line search alpha, max atom move = 1 9.21364e-07 Iterations, force evaluations = 2307 4612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6242 | 1.6242 | 1.6242 | 0.0 | 74.01 Neigh | 0.32967 | 0.32967 | 0.32967 | 0.0 | 15.02 Comm | 0.078352 | 0.078352 | 0.078352 | 0.0 | 3.57 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1622 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4315 ave 4315 max 4315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19611 ave 19611 max 19611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19611 Ave neighs/atom = 169.06 Neighbor list builds = 845 Dangerous builds = 477 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2307 -523.90941 -523.90941 3391.433 4735.3247 -4586.8129 10025.787 -523.90941 0 2400 -524.37329 -524.37329 -158.47261 31.670888 -221.8994 -285.18931 -524.37329 0 2500 -524.37975 -524.37975 659.94882 1262.2381 352.86908 364.73924 -524.37975 0 2600 -524.89513 -524.89513 1378.0021 -963.83127 4776.4821 321.35558 -524.89513 0 2700 -525.06365 -525.06365 -337.25931 553.91508 118.45801 -1684.151 -525.06365 0 2800 -525.09901 -525.09901 -180.83373 592.42744 -1086.2721 -48.656546 -525.09901 0 2900 -525.11672 -525.11672 -138.65439 -136.90803 -79.99627 -199.05888 -525.11672 0 3000 -525.12679 -525.12679 701.68265 687.80991 388.49733 1028.7407 -525.12679 0 3100 -525.13249 -525.13249 -25.297984 -98.10848 33.199535 -10.985006 -525.13249 0 3200 -525.13341 -525.13341 -14.16602 130.68439 -37.263886 -135.91857 -525.13341 0 3300 -525.13407 -525.13407 -1.9535633 -6.1815719 1.3030079 -0.98212605 -525.13407 0 3400 -525.13412 -525.13412 -44.295753 -45.275935 -56.947631 -30.663694 -525.13412 0 3500 -525.13415 -525.13415 3.5333025 3.1482809 4.1908957 3.2607309 -525.13415 0 3600 -525.13416 -525.13416 0.92858115 0.84711005 0.27898288 1.6596505 -525.13416 0 3700 -525.13417 -525.13417 -0.40636798 0.41167919 -0.89882619 -0.73195693 -525.13417 0 3800 -525.13418 -525.13418 1.9443759 1.0742522 5.7882961 -1.0294206 -525.13418 0 3900 -525.13418 -525.13418 -0.55340464 -0.59572138 -0.36134162 -0.70315092 -525.13418 0 4000 -525.13418 -525.13418 -0.89829734 -0.6398074 -3.7597816 1.7046969 -525.13418 0 4100 -525.13418 -525.13418 -1.1129842 -1.7464818 0.36808432 -1.9605552 -525.13418 0 4200 -525.13418 -525.13418 -0.1237478 -0.068580198 -0.093312738 -0.20935046 -525.13418 0 4300 -525.13418 -525.13418 -0.031292018 -0.047127678 -0.036908294 -0.009840082 -525.13418 0 4400 -525.13418 -525.13418 -0.0074877441 -0.0093314472 -0.0080418285 -0.0050899565 -525.13418 0 4416 -525.13418 -525.13418 6.9601587e-06 7.280782e-05 -2.5120738e-06 -4.9415271e-05 -525.13418 0 Loop time of 2.03734 on 1 procs for 2109 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.909405081 -525.134177713 -525.134177713 Force two-norm initial, final = 10.3309 2.70654e-06 Force max component initial, final = 7.94787 4.88124e-07 Final line search alpha, max atom move = 1 4.88124e-07 Iterations, force evaluations = 2109 4215 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.551 | 1.551 | 1.551 | 0.0 | 76.13 Neigh | 0.26963 | 0.26963 | 0.26963 | 0.0 | 13.23 Comm | 0.069113 | 0.069113 | 0.069113 | 0.0 | 3.39 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1473 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 685 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 : 4416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4416 -524.72564 -524.72564 2424.9925 -821.10567 3305.8746 4790.2085 -524.72564 0 4500 -524.78184 -524.78184 65.252854 -145.16144 1.7582866 339.16171 -524.78184 0 4600 -524.78286 -524.78286 -11.648412 -9.0595583 7.9962658 -33.881944 -524.78286 0 4700 -524.78289 -524.78289 1.1595349 -0.96934728 -5.1897854 9.6377375 -524.78289 0 4800 -524.78289 -524.78289 -0.084966733 -0.0044778884 3.7099117 -3.960334 -524.78289 0 4900 -524.78289 -524.78289 0.03912481 0.3197032 -0.069972043 -0.13235673 -524.78289 0 5000 -524.78289 -524.78289 0.039571945 0.15334025 -0.082331442 0.047707028 -524.78289 0 5100 -524.78289 -524.78289 0.067063165 0.1229909 -0.08797914 0.16617774 -524.78289 0 5200 -524.78289 -524.78289 -0.00014940113 -0.0012857358 0.0030595719 -0.0022220395 -524.78289 0 5260 -524.78289 -524.78289 -3.2330402e-05 -6.3677923e-05 -5.8171575e-05 2.4858292e-05 -524.78289 0 Loop time of 0.781449 on 1 procs for 844 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.725636376 -524.782889258 -524.782889258 Force two-norm initial, final = 4.76215 1.05022e-07 Force max component initial, final = 3.79718 5.05896e-08 Final line search alpha, max atom move = 1 5.05896e-08 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6434 | 0.6434 | 0.6434 | 0.0 | 82.33 Neigh | 0.055773 | 0.055773 | 0.055773 | 0.0 | 7.14 Comm | 0.023301 | 0.023301 | 0.023301 | 0.0 | 2.98 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00065565 | 0.00065565 | 0.00065565 | 0.0 | 0.08 Other | | 0.0582 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 140 Dangerous builds = 81 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5260 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5260 -524.78278 -524.78278 16.320235 19.039202 -6.7678159 36.689318 -524.78278 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 5260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5260 -524.78278 -524.78278 16.320235 19.039202 -6.7678159 36.689318 -524.78278 0 5300 -524.78278 -524.78278 0.036412435 -0.86472748 0.31150364 0.66246115 -524.78278 0 5400 -524.78278 -524.78278 0.020375763 0.02365673 0.024095919 0.013374641 -524.78278 0 5417 -524.78278 -524.78278 0.005315305 -0.039386564 0.015106351 0.040226128 -524.78278 0 Loop time of 0.13678 on 1 procs for 157 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 = -524.782778617 -524.782780569 -524.782780569 Force two-norm initial, final = 0.0334821 5.38563e-05 Force max component initial, final = 0.0291313 3.19395e-05 Final line search alpha, max atom move = 1 3.19395e-05 Iterations, force evaluations = 157 314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12045 | 0.12045 | 0.12045 | 0.0 | 88.06 Neigh | 0.0016069 | 0.0016069 | 0.0016069 | 0.0 | 1.17 Comm | 0.0037177 | 0.0037177 | 0.0037177 | 0.0 | 2.72 Output | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.02 Modify | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.09 Other | | 0.01085 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5417 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5417 -524.78273 -524.78273 16.23022 19.33795 -7.2592553 36.611967 -524.78273 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5417 -524.78273 -524.78273 16.23022 19.33795 -7.2592553 36.611967 -524.78273 0 5500 -524.78273 -524.78273 -0.096094482 -0.070695784 -0.10682351 -0.11076415 -524.78273 0 5600 -524.78273 -524.78273 -0.0050265694 -0.002762389 -0.0063051172 -0.006012202 -524.78273 0 5643 -524.78273 -524.78273 -0.00049964329 -0.00074171701 -0.00061686143 -0.00014035143 -524.78273 0 Loop time of 0.194989 on 1 procs for 226 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 = -524.78272646 -524.782728409 -524.782728409 Force two-norm initial, final = 0.0336138 1.0352e-06 Force max component initial, final = 0.0290702 5.88933e-07 Final line search alpha, max atom move = 1 5.88933e-07 Iterations, force evaluations = 226 452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17244 | 0.17244 | 0.17244 | 0.0 | 88.44 Neigh | 0.0015779 | 0.0015779 | 0.0015779 | 0.0 | 0.81 Comm | 0.0052602 | 0.0052602 | 0.0052602 | 0.0 | 2.70 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.01 Modify | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.09 Other | | 0.01551 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5643 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5643 -524.78273 -524.78273 15.945591 19.30733 -7.8152148 36.344659 -524.78273 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 5643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5643 -524.78273 -524.78273 15.945591 19.30733 -7.8152148 36.344659 -524.78273 0 5700 -524.78273 -524.78273 -0.71964781 0.6053857 -1.8025973 -0.96173187 -524.78273 0 5800 -524.78273 -524.78273 0.2540593 0.27514771 0.29863995 0.18839025 -524.78273 0 5900 -524.78273 -524.78273 -0.014294184 0.046236174 -0.021132827 -0.067985899 -524.78273 0 5924 -524.78273 -524.78273 -0.073753937 -0.032749396 -0.076931515 -0.1115809 -524.78273 0 Loop time of 0.241758 on 1 procs for 281 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 = -524.782730891 -524.782732842 -524.782732842 Force two-norm initial, final = 0.0335137 0.000120192 Force max component initial, final = 0.0288583 8.8597e-05 Final line search alpha, max atom move = 1 8.8597e-05 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21421 | 0.21421 | 0.21421 | 0.0 | 88.60 Neigh | 0.0016088 | 0.0016088 | 0.0016088 | 0.0 | 0.67 Comm | 0.0064528 | 0.0064528 | 0.0064528 | 0.0 | 2.67 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.01 Modify | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.09 Other | | 0.01925 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5924 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5924 -524.78272 -524.78272 -8.0170422 -9.6554137 3.8920362 -18.287749 -524.78272 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 5924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5924 -524.78272 -524.78272 -8.0170422 -9.6554137 3.8920362 -18.287749 -524.78272 0 6000 -524.78272 -524.78272 -0.015002393 -0.068274 0.014162925 0.0091038964 -524.78272 0 6044 -524.78272 -524.78272 -0.033742976 -0.031976126 -0.014423681 -0.054829122 -524.78272 0 Loop time of 0.103671 on 1 procs for 120 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 = -524.78272303 -524.782723528 -524.782723528 Force two-norm initial, final = 0.0168378 5.74057e-05 Force max component initial, final = 0.014521 4.35359e-05 Final line search alpha, max atom move = 1 4.35359e-05 Iterations, force evaluations = 120 240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091718 | 0.091718 | 0.091718 | 0.0 | 88.47 Neigh | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.77 Comm | 0.0027864 | 0.0027864 | 0.0027864 | 0.0 | 2.69 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.01 Modify | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.11 Other | | 0.008243 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6044 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6044 -524.78273 -524.78273 -8.07825 -9.7435219 3.8136687 -18.304897 -524.78273 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 6044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6044 -524.78273 -524.78273 -8.07825 -9.7435219 3.8136687 -18.304897 -524.78273 0 6100 -524.78273 -524.78273 -0.65578198 -1.1303328 -0.098232424 -0.73878073 -524.78273 0 6200 -524.78273 -524.78273 0.0018383933 0.0058180449 -5.1107679e-05 -0.00025175726 -524.78273 0 6300 -524.78273 -524.78273 0.0031475031 0.0029660202 0.0020304337 0.0044460554 -524.78273 0 6301 -524.78273 -524.78273 -6.5813372e-05 0.00090908875 -0.00080311463 -0.00030341424 -524.78273 0 Loop time of 0.220529 on 1 procs for 257 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.782727917 -524.782728409 -524.782728409 Force two-norm initial, final = 0.0168655 1.11659e-06 Force max component initial, final = 0.0145345 7.21835e-07 Final line search alpha, max atom move = 1 7.21835e-07 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.196 | 0.196 | 0.196 | 0.0 | 88.88 Neigh | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.35 Comm | 0.0058959 | 0.0058959 | 0.0058959 | 0.0 | 2.67 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.02 Modify | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.10 Other | | 0.0176 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6301 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6301 -524.78272 -524.78272 4.0256989 4.8557097 -1.900173 9.1215599 -524.78272 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 6301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6301 -524.78272 -524.78272 4.0256989 4.8557097 -1.900173 9.1215599 -524.78272 0 6400 -524.78272 -524.78272 0.0055758573 0.014881785 0.00027533774 0.0015704493 -524.78272 0 6500 -524.78272 -524.78272 2.4352871e-05 2.1497742e-05 4.7579781e-05 3.9810913e-06 -524.78272 0 6515 -524.78272 -524.78272 -5.1218185e-07 2.8247986e-05 -1.2293681e-05 -1.749085e-05 -524.78272 0 Loop time of 0.182873 on 1 procs for 214 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 = -524.782724077 -524.782724199 -524.782724199 Force two-norm initial, final = 0.00840393 9.17294e-08 Force max component initial, final = 0.00724268 2.24294e-08 Final line search alpha, max atom move = 1 2.24294e-08 Iterations, force evaluations = 214 428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1632 | 0.1632 | 0.1632 | 0.0 | 89.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.004878 | 0.004878 | 0.004878 | 0.0 | 2.67 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.01 Modify | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.10 Other | | 0.01459 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6515 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6515 -524.78272 -524.78272 4.0088162 4.8513229 -1.9329953 9.1081211 -524.78272 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 6515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6515 -524.78272 -524.78272 4.0088162 4.8513229 -1.9329953 9.1081211 -524.78272 0 6579 -524.78272 -524.78272 0.042187898 0.053155587 0.042632066 0.030776041 -524.78272 0 Loop time of 0.055526 on 1 procs for 64 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 = -524.782723406 -524.782723528 -524.782723528 Force two-norm initial, final = 0.00839882 6.88294e-05 Force max component initial, final = 0.00723203 4.22067e-05 Final line search alpha, max atom move = 1 4.22067e-05 Iterations, force evaluations = 64 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049519 | 0.049519 | 0.049519 | 0.0 | 89.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014679 | 0.0014679 | 0.0014679 | 0.0 | 2.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.08 Other | | 0.004496 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6579 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6579 -524.78273 -524.78273 4.0229967 4.8763052 -1.9261157 9.1188007 -524.78273 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 6579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6579 -524.78273 -524.78273 4.0229967 4.8763052 -1.9261157 9.1188007 -524.78273 0 6600 -524.78273 -524.78273 0.019959887 0.068543471 -0.088737291 0.08007348 -524.78273 0 6700 -524.78273 -524.78273 0.012192319 -0.0096672803 0.0061369301 0.040107309 -524.78273 0 6800 -524.78273 -524.78273 0.00019291859 0.00077064284 -0.00018285085 -9.036211e-06 -524.78273 0 6900 -524.78273 -524.78273 0.00011645379 2.7820644e-05 0.00013235703 0.00018918371 -524.78273 0 6908 -524.78273 -524.78273 6.8185377e-05 6.2240606e-05 4.6068486e-05 9.6247038e-05 -524.78273 0 Loop time of 0.280294 on 1 procs for 329 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.78272628 -524.782726405 -524.782726405 Force two-norm initial, final = 0.00841557 9.88746e-08 Force max component initial, final = 0.00724053 7.64223e-08 Final line search alpha, max atom move = 1 7.64223e-08 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25017 | 0.25017 | 0.25017 | 0.0 | 89.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074461 | 0.0074461 | 0.0074461 | 0.0 | 2.66 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.09 Other | | 0.02236 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6908 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6908 -524.78272 -524.78272 -1.9880287 -2.4085494 0.98836011 -4.5438968 -524.78272 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 6908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6908 -524.78272 -524.78272 -1.9880287 -2.4085494 0.98836011 -4.5438968 -524.78272 0 6985 -524.78272 -524.78272 0.00097899648 0.0024177483 0.0041965286 -0.0036772876 -524.78272 0 Loop time of 0.0658181 on 1 procs for 77 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 = -524.782724492 -524.782724523 -524.782724523 Force two-norm initial, final = 0.00419013 1.02302e-05 Force max component initial, final = 0.00360797 3.33214e-06 Final line search alpha, max atom move = 1 3.33214e-06 Iterations, force evaluations = 77 154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058804 | 0.058804 | 0.058804 | 0.0 | 89.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017388 | 0.0017388 | 0.0017388 | 0.0 | 2.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3644e-05 | 5.3644e-05 | 5.3644e-05 | 0.0 | 0.08 Other | | 0.005222 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6985 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6985 -524.78272 -524.78272 -1.994402 -2.4138791 0.98352432 -4.5528512 -524.78272 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 6985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6985 -524.78272 -524.78272 -1.994402 -2.4138791 0.98352432 -4.5528512 -524.78272 0 7000 -524.78272 -524.78272 0.090038095 -0.18125767 0.26402916 0.18734279 -524.78272 0 7100 -524.78272 -524.78272 0.0070430691 0.0073968373 0.011404127 0.0023282428 -524.78272 0 7200 -524.78272 -524.78272 6.2269113e-05 0.00014271311 -1.0069266e-05 5.4163493e-05 -524.78272 0 7300 -524.78272 -524.78272 3.0670153e-07 -5.2211215e-07 -1.3629537e-07 1.5785121e-06 -524.78272 0 7317 -524.78272 -524.78272 -1.0098088e-07 -6.697596e-07 2.0978967e-07 1.5702728e-07 -524.78272 0 Loop time of 0.283181 on 1 procs for 332 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 = -524.782723498 -524.782723529 -524.782723529 Force two-norm initial, final = 0.0041972 7.76046e-10 Force max component initial, final = 0.00361507 5.31805e-10 Final line search alpha, max atom move = 1 5.31805e-10 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25268 | 0.25268 | 0.25268 | 0.0 | 89.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0075247 | 0.0075247 | 0.0075247 | 0.0 | 2.66 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.09 Other | | 0.02266 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7317 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7317 -524.78272 -524.78272 -2.0029981 -2.4246996 0.97026455 -4.5545592 -524.78272 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 7317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7317 -524.78272 -524.78272 -2.0029981 -2.4246996 0.97026455 -4.5545592 -524.78272 0 7400 -524.78272 -524.78272 -0.0030179166 0.0094093496 -0.0031865574 -0.015276542 -524.78272 0 7402 -524.78272 -524.78272 -0.0046108476 -0.0081107779 -0.0045139321 -0.0012078328 -524.78272 0 Loop time of 0.0729599 on 1 procs for 85 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 = -524.782723391 -524.782723421 -524.782723421 Force two-norm initial, final = 0.00420009 9.17958e-06 Force max component initial, final = 0.00361642 6.44014e-06 Final line search alpha, max atom move = 1 6.44014e-06 Iterations, force evaluations = 85 170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065097 | 0.065097 | 0.065097 | 0.0 | 89.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019412 | 0.0019412 | 0.0019412 | 0.0 | 2.66 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.02 Modify | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.08 Other | | 0.005852 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7402 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7402 -524.78272 -524.78272 -2.0130252 -2.436327 0.95711565 -4.5598644 -524.78272 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 7402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7402 -524.78272 -524.78272 -2.0130252 -2.436327 0.95711565 -4.5598644 -524.78272 0 7489 -524.78272 -524.78272 0.028857467 0.076506435 0.021288735 -0.011222769 -524.78272 0 Loop time of 0.074559 on 1 procs for 87 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.782724169 -524.782724199 -524.782724199 Force two-norm initial, final = 0.00420579 6.41398e-05 Force max component initial, final = 0.00362063 6.07477e-05 Final line search alpha, max atom move = 1 6.07477e-05 Iterations, force evaluations = 87 174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066571 | 0.066571 | 0.066571 | 0.0 | 89.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019956 | 0.0019956 | 0.0019956 | 0.0 | 2.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.08 Other | | 0.005934 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7489 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7489 -524.78272 -524.78272 1.0332318 1.2904398 -0.45861986 2.2678754 -524.78272 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 7489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7489 -524.78272 -524.78272 1.0332318 1.2904398 -0.45861986 2.2678754 -524.78272 0 7500 -524.78272 -524.78272 0.029041187 0.42098569 0.60885608 -0.94271821 -524.78272 0 7600 -524.78272 -524.78272 6.77679e-06 0.00021872847 -4.4919022e-05 -0.00015347908 -524.78272 0 7605 -524.78272 -524.78272 -0.0027583815 -0.0026142243 -0.003231749 -0.0024291714 -524.78272 0 Loop time of 0.09935 on 1 procs for 116 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 = -524.782723692 -524.7827237 -524.7827237 Force two-norm initial, final = 0.00211916 3.92233e-06 Force max component initial, final = 0.00180074 2.56608e-06 Final line search alpha, max atom move = 1 2.56608e-06 Iterations, force evaluations = 116 232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.088665 | 0.088665 | 0.088665 | 0.0 | 89.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026035 | 0.0026035 | 0.0026035 | 0.0 | 2.62 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.02 Modify | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.12 Other | | 0.007943 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7605 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7605 -524.78272 -524.78272 1.0006697 1.2113483 -0.48521772 2.2758784 -524.78272 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 7605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7605 -524.78272 -524.78272 1.0006697 1.2113483 -0.48521772 2.2758784 -524.78272 0 7618 -524.78272 -524.78272 -0.040356393 -0.058388173 -0.034561835 -0.028119172 -524.78272 0 Loop time of 0.011554 on 1 procs for 13 steps with 116 atoms 103.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.782723414 -524.782723419 -524.782723419 Force two-norm initial, final = 0.00209862 9.99199e-05 Force max component initial, final = 0.0018071 4.63614e-05 Final line search alpha, max atom move = 1 4.63614e-05 Iterations, force evaluations = 13 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010338 | 0.010338 | 0.010338 | 0.0 | 89.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 2.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.11 Other | | 0.0008957 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7618 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7618 -524.78272 -524.78272 0.96180299 1.1550051 -0.51870827 2.2491122 -524.78272 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 7618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7618 -524.78272 -524.78272 0.96180299 1.1550051 -0.51870827 2.2491122 -524.78272 0 7700 -524.78272 -524.78272 0.0018356032 0.0073558522 0.0020409327 -0.0038899753 -524.78272 0 7706 -524.78272 -524.78272 0.0012606566 -0.0018063385 0.0072197584 -0.0016314501 -524.78272 0 Loop time of 0.0755401 on 1 procs for 88 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 = -524.78272335 -524.782723364 -524.782723364 Force two-norm initial, final = 0.00206296 8.51992e-06 Force max component initial, final = 0.00178584 5.73265e-06 Final line search alpha, max atom move = 1 5.73265e-06 Iterations, force evaluations = 88 176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067428 | 0.067428 | 0.067428 | 0.0 | 89.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020008 | 0.0020008 | 0.0020008 | 0.0 | 2.65 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.02 Modify | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.09 Other | | 0.006033 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7706 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7706 -524.78272 -524.78272 1.0013564 1.2090037 -0.47920774 2.2742733 -524.78272 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 7706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7706 -524.78272 -524.78272 1.0013564 1.2090037 -0.47920774 2.2742733 -524.78272 0 7800 -524.78272 -524.78272 0.0038721553 0.003467999 0.00445517 0.0036932969 -524.78272 0 7900 -524.78272 -524.78272 8.1292831e-06 3.3830229e-05 -6.007633e-06 -3.4347467e-06 -524.78272 0 8000 -524.78272 -524.78272 -4.6061009e-08 -6.6571037e-08 4.8529561e-07 -5.569076e-07 -524.78272 0 8100 -524.78272 -524.78272 -7.4009435e-08 -1.2237626e-07 -4.2348434e-08 -5.7303613e-08 -524.78272 0 8132 -524.78272 -524.78272 -2.4401022e-09 -1.1813086e-08 -9.7952713e-10 5.4723065e-09 -524.78272 0 Loop time of 0.365034 on 1 procs for 426 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.782723521 -524.782723529 -524.782723529 Force two-norm initial, final = 0.00209587 1.11651e-11 Force max component initial, final = 0.00180582 9.37985e-12 Final line search alpha, max atom move = 1 9.37985e-12 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32565 | 0.32565 | 0.32565 | 0.0 | 89.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097694 | 0.0097694 | 0.0097694 | 0.0 | 2.68 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.02 Modify | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.09 Other | | 0.02924 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8132 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8132 -524.78272 -524.78272 -0.49990312 -0.60522069 0.24346061 -1.1379493 -524.78272 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 8132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8132 -524.78272 -524.78272 -0.49990312 -0.60522069 0.24346061 -1.1379493 -524.78272 0 8200 -524.78272 -524.78272 -0.01155361 -0.0066064254 -0.0049505662 -0.023103837 -524.78272 0 8244 -524.78272 -524.78272 -0.0030754961 -0.0008727409 -0.0045596511 -0.0037940963 -524.78272 0 Loop time of 0.0959702 on 1 procs for 112 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.782723417 -524.782723419 -524.782723419 Force two-norm initial, final = 0.00104936 4.79198e-06 Force max component initial, final = 0.000903558 3.62046e-06 Final line search alpha, max atom move = 1 3.62046e-06 Iterations, force evaluations = 112 224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.085681 | 0.085681 | 0.085681 | 0.0 | 89.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025177 | 0.0025177 | 0.0025177 | 0.0 | 2.62 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.01 Modify | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.10 Other | | 0.007661 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8244 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8244 -524.78272 -524.78272 -0.50343352 -0.60657118 0.23833856 -1.1420679 -524.78272 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 8244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8244 -524.78272 -524.78272 -0.50343352 -0.60657118 0.23833856 -1.1420679 -524.78272 0 8300 -524.78272 -524.78272 -0.0011624445 -0.0013706325 -0.0018410315 -0.00027566936 -524.78272 0 8305 -524.78272 -524.78272 0.0026397727 0.004346959 -0.011149855 0.014722214 -524.78272 0 Loop time of 0.052459 on 1 procs for 61 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 = -524.782723362 -524.782723364 -524.782723364 Force two-norm initial, final = 0.00105192 1.5416e-05 Force max component initial, final = 0.000906828 1.16898e-05 Final line search alpha, max atom move = 1 1.16898e-05 Iterations, force evaluations = 61 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04676 | 0.04676 | 0.04676 | 0.0 | 89.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00138 | 0.00138 | 0.00138 | 0.0 | 2.63 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.02 Modify | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.09 Other | | 0.004262 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8305 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8305 -524.78272 -524.78272 -0.49833315 -0.60218757 0.2311533 -1.1239652 -524.78272 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 8305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8305 -524.78272 -524.78272 -0.49833315 -0.60218757 0.2311533 -1.1239652 -524.78272 0 8400 -524.78272 -524.78272 0.0010552822 0.0030291886 -0.0015509627 0.0016876208 -524.78272 0 8500 -524.78272 -524.78272 1.1991309e-05 6.2944151e-06 4.3041925e-06 2.537532e-05 -524.78272 0 8544 -524.78272 -524.78272 4.7791169e-06 5.003792e-06 3.0105129e-06 6.3230458e-06 -524.78272 0 Loop time of 0.204208 on 1 procs for 239 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.782723363 -524.782723365 -524.782723365 Force two-norm initial, final = 0.00103686 7.27056e-09 Force max component initial, final = 0.000892453 5.02064e-09 Final line search alpha, max atom move = 1 5.02064e-09 Iterations, force evaluations = 239 478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18223 | 0.18223 | 0.18223 | 0.0 | 89.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0054591 | 0.0054591 | 0.0054591 | 0.0 | 2.67 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.01 Modify | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.09 Other | | 0.01631 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:07 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.52401 3.52401 3.52401 Created orthogonal box = (0 0 0) to (4.31601 2.49185 118.006) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.75469 4.9837 6.10377 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 2 1 31 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.376 | 4.376 | 4.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -523.78397 -523.78397 4118.43 -238.18608 -238.18608 12831.662 -523.78397 0 100 -524.46936 -524.46936 -41.193102 -60.314928 79.63843 -142.90281 -524.46936 0 200 -524.47785 -524.47785 -63.134269 18.278135 -322.93745 115.25651 -524.47785 0 300 -524.48018 -524.48018 7.7414745 -8.6186416 3.6075335 28.235532 -524.48018 0 400 -524.48033 -524.48033 1.8838059 -17.573668 3.0867195 20.138366 -524.48033 0 500 -524.48043 -524.48043 33.916588 40.317949 12.962505 48.469312 -524.48043 0 600 -524.57899 -524.57899 -697.81371 -1366.2663 -452.69086 -274.48399 -524.57899 0 700 -524.94846 -524.94846 233.16954 -358.15217 31.435219 1026.2256 -524.94846 0 800 -525.03845 -525.03845 13.666153 -354.13079 605.00802 -209.87877 -525.03845 0 900 -525.06395 -525.06395 -582.75895 -826.17819 97.844466 -1019.9431 -525.06395 0 1000 -525.08548 -525.08548 -16.502142 25.075383 51.822689 -126.4045 -525.08548 0 1100 -525.09041 -525.09041 -57.01062 56.568773 -181.46387 -46.136761 -525.09041 0 1200 -525.10271 -525.10271 7.4557128 -107.98184 139.43544 -9.086459 -525.10271 0 1300 -525.10464 -525.10464 3.4689583 -30.848905 28.722106 12.533674 -525.10464 0 1400 -525.10472 -525.10472 10.341481 9.3200161 8.5815239 13.122905 -525.10472 0 1500 -525.10477 -525.10477 0.048236273 -0.034958986 0.6240997 -0.44443189 -525.10477 0 1600 -525.1048 -525.1048 1.576771 5.9724074 0.37138849 -1.613483 -525.1048 0 1700 -525.1048 -525.1048 1.8879934 1.6439009 1.5750917 2.4449874 -525.1048 0 1800 -525.1048 -525.1048 -0.035680912 -0.088943742 -0.089098409 0.070999416 -525.1048 0 1900 -525.1048 -525.1048 0.0038293562 0.05533864 0.0066526585 -0.05050323 -525.1048 0 2000 -525.1048 -525.1048 -0.12337936 0.003957638 -0.13560312 -0.23849261 -525.1048 0 2100 -525.1048 -525.1048 0.0023923691 -0.018504025 -0.026456 0.052137132 -525.1048 0 2200 -525.1048 -525.1048 0.0063294004 0.008712856 0.0056226496 0.0046526956 -525.1048 0 2300 -525.1048 -525.1048 1.6306959e-05 0.00052554123 3.3538486e-05 -0.00051015884 -525.1048 0 2307 -525.1048 -525.1048 3.5974975e-05 -0.00079689051 -0.00025866187 0.0011634773 -525.1048 0 Loop time of 2.18593 on 1 procs for 2307 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.783969739 -525.104799138 -525.104799138 Force two-norm initial, final = 11.3142 2.75528e-06 Force max component initial, final = 10.1644 9.21364e-07 Final line search alpha, max atom move = 1 9.21364e-07 Iterations, force evaluations = 2307 4612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6204 | 1.6204 | 1.6204 | 0.0 | 74.13 Neigh | 0.32694 | 0.32694 | 0.32694 | 0.0 | 14.96 Comm | 0.077401 | 0.077401 | 0.077401 | 0.0 | 3.54 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1609 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4315 ave 4315 max 4315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19611 ave 19611 max 19611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19611 Ave neighs/atom = 169.06 Neighbor list builds = 845 Dangerous builds = 477 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2307 -523.90941 -523.90941 3391.433 4735.3247 -4586.8129 10025.787 -523.90941 0 2400 -524.37329 -524.37329 -158.47261 31.670888 -221.8994 -285.18931 -524.37329 0 2500 -524.37975 -524.37975 659.94882 1262.2381 352.86908 364.73924 -524.37975 0 2600 -524.89513 -524.89513 1378.0021 -963.83127 4776.4821 321.35558 -524.89513 0 2700 -525.06365 -525.06365 -337.25931 553.91508 118.45801 -1684.151 -525.06365 0 2800 -525.09901 -525.09901 -180.83373 592.42744 -1086.2721 -48.656546 -525.09901 0 2900 -525.11672 -525.11672 -138.65439 -136.90803 -79.99627 -199.05888 -525.11672 0 3000 -525.12679 -525.12679 701.68265 687.80991 388.49733 1028.7407 -525.12679 0 3100 -525.13249 -525.13249 -25.297984 -98.10848 33.199535 -10.985006 -525.13249 0 3200 -525.13341 -525.13341 -14.16602 130.68439 -37.263886 -135.91857 -525.13341 0 3300 -525.13407 -525.13407 -1.9535633 -6.1815719 1.3030079 -0.98212605 -525.13407 0 3400 -525.13412 -525.13412 -44.295753 -45.275935 -56.947631 -30.663694 -525.13412 0 3500 -525.13415 -525.13415 3.5333025 3.1482809 4.1908957 3.2607309 -525.13415 0 3600 -525.13416 -525.13416 0.92858115 0.84711005 0.27898288 1.6596505 -525.13416 0 3700 -525.13417 -525.13417 -0.40636798 0.41167919 -0.89882619 -0.73195693 -525.13417 0 3800 -525.13418 -525.13418 1.9443759 1.0742522 5.7882961 -1.0294206 -525.13418 0 3900 -525.13418 -525.13418 -0.55340464 -0.59572138 -0.36134162 -0.70315092 -525.13418 0 4000 -525.13418 -525.13418 -0.89829734 -0.6398074 -3.7597816 1.7046969 -525.13418 0 4100 -525.13418 -525.13418 -1.1129842 -1.7464818 0.36808432 -1.9605552 -525.13418 0 4200 -525.13418 -525.13418 -0.1237478 -0.068580198 -0.093312738 -0.20935046 -525.13418 0 4300 -525.13418 -525.13418 -0.031292018 -0.047127678 -0.036908294 -0.009840082 -525.13418 0 4400 -525.13418 -525.13418 -0.0074877441 -0.0093314472 -0.0080418285 -0.0050899565 -525.13418 0 4416 -525.13418 -525.13418 6.9601587e-06 7.280782e-05 -2.5120738e-06 -4.9415271e-05 -525.13418 0 Loop time of 2.02506 on 1 procs for 2109 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.909405081 -525.134177713 -525.134177713 Force two-norm initial, final = 10.3309 2.70654e-06 Force max component initial, final = 7.94787 4.88124e-07 Final line search alpha, max atom move = 1 4.88124e-07 Iterations, force evaluations = 2109 4215 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5434 | 1.5434 | 1.5434 | 0.0 | 76.21 Neigh | 0.2677 | 0.2677 | 0.2677 | 0.0 | 13.22 Comm | 0.068222 | 0.068222 | 0.068222 | 0.0 | 3.37 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1455 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 685 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 : 4416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4416 -524.90001 -524.90001 2272.0497 499.26945 496.83905 5820.0406 -524.90001 0 4500 -524.94798 -524.94798 35.087248 -44.528621 158.40657 -8.6161996 -524.94798 0 4600 -524.94814 -524.94814 1.9990713 -3.6963018 10.309268 -0.61575221 -524.94814 0 4700 -524.94816 -524.94816 -2.7528601 2.4709629 -2.5680321 -8.1615111 -524.94816 0 4800 -524.94816 -524.94816 -0.062596899 -0.18806964 -0.27426873 0.27454768 -524.94816 0 4872 -524.94816 -524.94816 0.0086407603 0.012321852 0.0081032594 0.00549717 -524.94816 0 Loop time of 0.436457 on 1 procs for 456 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.900012058 -524.948158658 -524.948158658 Force two-norm initial, final = 4.68183 2.85159e-05 Force max component initial, final = 4.61353 9.78417e-06 Final line search alpha, max atom move = 1 9.78417e-06 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34942 | 0.34942 | 0.34942 | 0.0 | 80.06 Neigh | 0.041491 | 0.041491 | 0.041491 | 0.0 | 9.51 Comm | 0.01363 | 0.01363 | 0.01363 | 0.0 | 3.12 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.01 Modify | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.08 Other | | 0.0315 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 106 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 : 4872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4872 -524.67604 -524.67604 1194.1093 -860.29022 2848.2399 1594.3782 -524.67604 0 4900 -524.70003 -524.70003 -101.40297 33.663137 184.99673 -522.86877 -524.70003 0 5000 -524.70105 -524.70105 -6.3057001 12.91723 -20.830079 -11.004251 -524.70105 0 5100 -524.70106 -524.70106 0.79736686 -0.045019654 1.6255162 0.81160406 -524.70106 0 5200 -524.70106 -524.70106 0.46980754 0.89299591 0.33310056 0.18332616 -524.70106 0 5241 -524.70106 -524.70106 -0.0024235135 0.024253307 0.004828685 -0.036352532 -524.70106 0 Loop time of 0.349341 on 1 procs for 369 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 = -524.676035715 -524.701061172 -524.701061172 Force two-norm initial, final = 2.80176 5.12861e-05 Force max component initial, final = 2.26104 2.88666e-05 Final line search alpha, max atom move = 1 2.88666e-05 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28052 | 0.28052 | 0.28052 | 0.0 | 80.30 Neigh | 0.032305 | 0.032305 | 0.032305 | 0.0 | 9.25 Comm | 0.010841 | 0.010841 | 0.010841 | 0.0 | 3.10 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.01 Modify | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.08 Other | | 0.02534 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 81 Dangerous builds = 48 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5241 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5241 -524.70098 -524.70098 -1.207574 -0.12413903 -0.53705213 -2.9615308 -524.70098 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5241 -524.70098 -524.70098 -1.207574 -0.12413903 -0.53705213 -2.9615308 -524.70098 0 5300 -524.70098 -524.70098 0.02715755 0.031777168 -0.10097008 0.15066556 -524.70098 0 5393 -524.70098 -524.70098 -0.0020030976 -0.0091888206 0.0026154209 0.0005641068 -524.70098 0 Loop time of 0.128705 on 1 procs for 152 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.70097623 -524.700977013 -524.700977013 Force two-norm initial, final = 0.00467061 9.80048e-06 Force max component initial, final = 0.00235274 7.29991e-06 Final line search alpha, max atom move = 1 7.29991e-06 Iterations, force evaluations = 152 304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11485 | 0.11485 | 0.11485 | 0.0 | 89.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033972 | 0.0033972 | 0.0033972 | 0.0 | 2.64 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.01 Modify | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.09 Other | | 0.01032 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5393 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5393 -524.70095 -524.70095 -1.1801793 0.71260518 -1.0757036 -3.1774395 -524.70095 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5393 -524.70095 -524.70095 -1.1801793 0.71260518 -1.0757036 -3.1774395 -524.70095 0 5400 -524.70095 -524.70095 -1.9233096 -5.8593927 3.6647812 -3.5753174 -524.70095 0 5500 -524.70095 -524.70095 -0.024503515 0.015778371 -0.039877201 -0.049411715 -524.70095 0 5501 -524.70095 -524.70095 0.0019548449 0.011340911 -0.049739005 0.044262629 -524.70095 0 Loop time of 0.0916998 on 1 procs for 108 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 = -524.700951743 -524.700952533 -524.700952533 Force two-norm initial, final = 0.00486502 5.40883e-05 Force max component initial, final = 0.00252426 3.95143e-05 Final line search alpha, max atom move = 1 3.95143e-05 Iterations, force evaluations = 108 216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081867 | 0.081867 | 0.081867 | 0.0 | 89.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024111 | 0.0024111 | 0.0024111 | 0.0 | 2.63 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.02 Modify | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.10 Other | | 0.007304 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5501 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5501 -524.70099 -524.70099 -1.1479585 1.6035141 -1.6641261 -3.3832635 -524.70099 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5501 -524.70099 -524.70099 -1.1479585 1.6035141 -1.6641261 -3.3832635 -524.70099 0 5600 -524.70099 -524.70099 -0.0058521179 -0.082333365 0.017388784 0.047388227 -524.70099 0 5657 -524.70099 -524.70099 3.869451e-05 -7.9937261e-05 -0.00013010939 0.00032613018 -524.70099 0 Loop time of 0.132899 on 1 procs for 156 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.700986838 -524.700987635 -524.700987635 Force two-norm initial, final = 0.00520081 7.07858e-07 Force max component initial, final = 0.00268777 2.59089e-07 Final line search alpha, max atom move = 1 2.59089e-07 Iterations, force evaluations = 156 312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11852 | 0.11852 | 0.11852 | 0.0 | 89.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035312 | 0.0035312 | 0.0035312 | 0.0 | 2.66 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.09 Other | | 0.01072 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5657 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5657 -524.70096 -524.70096 0.56558215 -0.90816745 0.87294971 1.7319642 -524.70096 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5657 -524.70096 -524.70096 0.56558215 -0.90816745 0.87294971 1.7319642 -524.70096 0 5700 -524.70096 -524.70096 0.24457173 0.18118193 0.54608763 0.0064456321 -524.70096 0 5707 -524.70096 -524.70096 0.0057494621 -0.059468918 0.016968754 0.059748551 -524.70096 0 Loop time of 0.0426469 on 1 procs for 50 steps with 116 atoms 103.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.700962444 -524.700962644 -524.700962644 Force two-norm initial, final = 0.00265081 7.88477e-05 Force max component initial, final = 0.00137593 4.74661e-05 Final line search alpha, max atom move = 1 4.74661e-05 Iterations, force evaluations = 50 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038054 | 0.038054 | 0.038054 | 0.0 | 89.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011389 | 0.0011389 | 0.0011389 | 0.0 | 2.67 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.03 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.08 Other | | 0.003408 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5707 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5707 -524.70095 -524.70095 0.57817002 -0.75011159 0.75597205 1.7286496 -524.70095 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5707 -524.70095 -524.70095 0.57817002 -0.75011159 0.75597205 1.7286496 -524.70095 0 5800 -524.70095 -524.70095 0.061689562 0.067848702 0.03895201 0.078267975 -524.70095 0 5900 -524.70095 -524.70095 1.2460653e-06 1.3520448e-05 -3.3473416e-05 2.3691164e-05 -524.70095 0 6000 -524.70095 -524.70095 -7.7721283e-07 -8.1181705e-07 -1.0116941e-06 -5.0812735e-07 -524.70095 0 6011 -524.70095 -524.70095 1.5273894e-06 9.2773047e-07 2.2092341e-06 1.4452036e-06 -524.70095 0 Loop time of 0.257388 on 1 procs for 304 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.700952332 -524.700952533 -524.700952533 Force two-norm initial, final = 0.00259282 2.2702e-09 Force max component initial, final = 0.00137329 1.75509e-09 Final line search alpha, max atom move = 1 1.75509e-09 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22979 | 0.22979 | 0.22979 | 0.0 | 89.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0067933 | 0.0067933 | 0.0067933 | 0.0 | 2.64 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.01 Modify | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.08 Other | | 0.02056 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6011 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6011 -524.70096 -524.70096 0.5797112 -0.47275139 0.60501023 1.6068748 -524.70096 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6011 -524.70096 -524.70096 0.5797112 -0.47275139 0.60501023 1.6068748 -524.70096 0 6100 -524.70096 -524.70096 0.010265523 0.018405107 0.0034493686 0.0089420924 -524.70096 0 6144 -524.70096 -524.70096 0.021624852 0.032508455 0.0038976232 0.028468478 -524.70096 0 Loop time of 0.1127 on 1 procs for 133 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 = -524.70095712 -524.700957318 -524.700957318 Force two-norm initial, final = 0.00246399 3.46432e-05 Force max component initial, final = 0.00127655 2.58258e-05 Final line search alpha, max atom move = 1 2.58258e-05 Iterations, force evaluations = 133 266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1006 | 0.1006 | 0.1006 | 0.0 | 89.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0029776 | 0.0029776 | 0.0029776 | 0.0 | 2.64 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.01 Modify | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.09 Other | | 0.00901 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6144 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6144 -524.70095 -524.70095 -0.27058674 0.24092638 -0.28214948 -0.77053713 -524.70095 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6144 -524.70095 -524.70095 -0.27058674 0.24092638 -0.28214948 -0.77053713 -524.70095 0 6183 -524.70095 -524.70095 -0.0093702844 0.0016608618 -0.024869956 -0.004901759 -524.70095 0 Loop time of 0.033268 on 1 procs for 39 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 = -524.700953013 -524.700953062 -524.700953062 Force two-norm initial, final = 0.00121539 4.60487e-05 Force max component initial, final = 0.00061214 1.97575e-05 Final line search alpha, max atom move = 1 1.97575e-05 Iterations, force evaluations = 39 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029715 | 0.029715 | 0.029715 | 0.0 | 89.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00088143 | 0.00088143 | 0.00088143 | 0.0 | 2.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.09 Other | | 0.002642 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6183 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6183 -524.70095 -524.70095 -0.29987638 0.26438566 -0.34443217 -0.81958262 -524.70095 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6183 -524.70095 -524.70095 -0.29987638 0.26438566 -0.34443217 -0.81958262 -524.70095 0 6200 -524.70095 -524.70095 -0.13978977 0.19583397 -0.41913187 -0.19607142 -524.70095 0 6300 -524.70095 -524.70095 -0.0096199701 -0.009301247 -0.0042706054 -0.015288058 -524.70095 0 6353 -524.70095 -524.70095 0.040008482 0.010614686 0.067463868 0.041946892 -524.70095 0 Loop time of 0.143956 on 1 procs for 170 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.700952482 -524.700952533 -524.700952533 Force two-norm initial, final = 0.00125239 6.4179e-05 Force max component initial, final = 0.000651103 5.35955e-05 Final line search alpha, max atom move = 1 5.35955e-05 Iterations, force evaluations = 170 340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12856 | 0.12856 | 0.12856 | 0.0 | 89.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0038295 | 0.0038295 | 0.0038295 | 0.0 | 2.66 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.02 Modify | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.08 Other | | 0.01142 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6353 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6353 -524.70096 -524.70096 -0.24862989 0.3278671 -0.28558641 -0.78817035 -524.70096 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6353 -524.70096 -524.70096 -0.24862989 0.3278671 -0.28558641 -0.78817035 -524.70096 0 6400 -524.70096 -524.70096 -0.0082450145 -0.0072261814 -0.010284389 -0.0072244731 -524.70096 0 6422 -524.70096 -524.70096 -0.0026811316 -0.0034390279 -0.002890187 -0.0017141798 -524.70096 0 Loop time of 0.058717 on 1 procs for 69 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.700955678 -524.700955727 -524.700955727 Force two-norm initial, final = 0.00123818 1.82219e-05 Force max component initial, final = 0.000626148 5.72629e-06 Final line search alpha, max atom move = 1 5.72629e-06 Iterations, force evaluations = 69 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052419 | 0.052419 | 0.052419 | 0.0 | 89.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015445 | 0.0015445 | 0.0015445 | 0.0 | 2.63 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.09 Other | | 0.004683 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6422 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6422 -524.70095 -524.70095 0.14103249 -0.16908128 0.17774705 0.41443169 -524.70095 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6422 -524.70095 -524.70095 0.14103249 -0.16908128 0.17774705 0.41443169 -524.70095 0 6500 -524.70095 -524.70095 -0.0010358238 -0.0013073647 0.0014752078 -0.0032753145 -524.70095 0 6600 -524.70095 -524.70095 -3.9358955e-05 -4.3052086e-05 -2.7683588e-05 -4.734119e-05 -524.70095 0 6631 -524.70095 -524.70095 -1.4684729e-07 -3.9383878e-06 6.0119161e-06 -2.5140702e-06 -524.70095 0 Loop time of 0.176679 on 1 procs for 209 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 = -524.700953652 -524.700953664 -524.700953664 Force two-norm initial, final = 0.000633255 6.08896e-09 Force max component initial, final = 0.000329238 4.77606e-09 Final line search alpha, max atom move = 1 4.77606e-09 Iterations, force evaluations = 209 418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15768 | 0.15768 | 0.15768 | 0.0 | 89.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0047102 | 0.0047102 | 0.0047102 | 0.0 | 2.67 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.02 Modify | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.09 Other | | 0.0141 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6631 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6631 -524.70095 -524.70095 0.14417809 -0.1520169 0.17227177 0.41227941 -524.70095 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6631 -524.70095 -524.70095 0.14417809 -0.1520169 0.17227177 0.41227941 -524.70095 0 6700 -524.70095 -524.70095 -0.0081172132 -0.030801746 0.0042425885 0.0022075182 -524.70095 0 6800 -524.70095 -524.70095 -1.7411872e-06 -9.6626198e-07 -9.4187985e-06 5.1614988e-06 -524.70095 0 6812 -524.70095 -524.70095 -4.5083577e-06 -2.5330393e-05 -1.6476195e-05 2.8281515e-05 -524.70095 0 Loop time of 0.153933 on 1 procs for 181 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 = -524.70095252 -524.700952533 -524.700952533 Force two-norm initial, final = 0.000629316 3.41903e-08 Force max component initial, final = 0.000327528 2.24678e-08 Final line search alpha, max atom move = 1 2.24678e-08 Iterations, force evaluations = 181 362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13733 | 0.13733 | 0.13733 | 0.0 | 89.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0040731 | 0.0040731 | 0.0040731 | 0.0 | 2.65 Output | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.03 Modify | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.11 Other | | 0.01233 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6812 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6812 -524.70095 -524.70095 0.14463954 -0.13840686 0.16387776 0.40844772 -524.70095 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6812 -524.70095 -524.70095 0.14463954 -0.13840686 0.16387776 0.40844772 -524.70095 0 6870 -524.70095 -524.70095 0.002529687 0.00060190154 0.017955591 -0.010968432 -524.70095 0 Loop time of 0.0494092 on 1 procs for 58 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 = -524.700952319 -524.700952332 -524.700952332 Force two-norm initial, final = 0.000623969 1.72283e-05 Force max component initial, final = 0.000324484 1.42645e-05 Final line search alpha, max atom move = 1 1.42645e-05 Iterations, force evaluations = 58 116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044074 | 0.044074 | 0.044074 | 0.0 | 89.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013154 | 0.0013154 | 0.0013154 | 0.0 | 2.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.11 Other | | 0.003964 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6870 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6870 -524.70095 -524.70095 0.14763679 -0.12414956 0.17347452 0.39358542 -524.70095 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6870 -524.70095 -524.70095 0.14763679 -0.12414956 0.17347452 0.39358542 -524.70095 0 6886 -524.70095 -524.70095 -0.0072210412 -0.0097328158 -0.00093271672 -0.010997591 -524.70095 0 Loop time of 0.013983 on 1 procs for 16 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 = -524.70095305 -524.700953062 -524.700953062 Force two-norm initial, final = 0.000616979 3.27049e-05 Force max component initial, final = 0.000312677 8.73685e-06 Final line search alpha, max atom move = 1 8.73685e-06 Iterations, force evaluations = 16 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012492 | 0.012492 | 0.012492 | 0.0 | 89.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00036836 | 0.00036836 | 0.00036836 | 0.0 | 2.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.11 Other | | 0.001108 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6886 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6886 -524.70095 -524.70095 -0.079925976 0.050889747 -0.077663655 -0.21300402 -524.70095 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6886 -524.70095 -524.70095 -0.079925976 0.050889747 -0.077663655 -0.21300402 -524.70095 0 6899 -524.70095 -524.70095 -0.026307367 -0.017606449 -0.041666548 -0.019649106 -524.70095 0 Loop time of 0.0114191 on 1 procs for 13 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 = -524.700952577 -524.70095258 -524.70095258 Force two-norm initial, final = 0.000315707 4.22159e-05 Force max component initial, final = 0.000169217 3.31013e-05 Final line search alpha, max atom move = 1 3.31013e-05 Iterations, force evaluations = 13 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010211 | 0.010211 | 0.010211 | 0.0 | 89.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031042 | 0.00031042 | 0.00031042 | 0.0 | 2.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.11 Other | | 0.0008841 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6899 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6899 -524.70095 -524.70095 -0.098897671 0.046422199 -0.12049236 -0.22262286 -524.70095 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6899 -524.70095 -524.70095 -0.098897671 0.046422199 -0.12049236 -0.22262286 -524.70095 0 6900 -524.70095 -524.70095 0.26182566 0.18154236 0.25476145 0.34917317 -524.70095 0 6922 -524.70095 -524.70095 0.0033890469 0.0036876431 0.005125285 0.0013542127 -524.70095 0 Loop time of 0.0199111 on 1 procs for 23 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 = -524.700952328 -524.700952332 -524.700952332 Force two-norm initial, final = 0.000325058 1.81662e-05 Force max component initial, final = 0.000176859 4.07524e-06 Final line search alpha, max atom move = 1 4.07524e-06 Iterations, force evaluations = 23 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017797 | 0.017797 | 0.017797 | 0.0 | 89.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00052643 | 0.00052643 | 0.00052643 | 0.0 | 2.64 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.05 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.11 Other | | 0.001556 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6922 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6922 -524.70095 -524.70095 -0.069085626 0.071123474 -0.075794065 -0.20258629 -524.70095 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6922 -524.70095 -524.70095 -0.069085626 0.071123474 -0.075794065 -0.20258629 -524.70095 0 6954 -524.70095 -524.70095 0.01538454 -0.015510876 0.046996819 0.014667677 -524.70095 0 Loop time of 0.0274379 on 1 procs for 32 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.700952312 -524.700952316 -524.700952316 Force two-norm initial, final = 0.000314326 4.29309e-05 Force max component initial, final = 0.000160941 3.73358e-05 Final line search alpha, max atom move = 1 3.73358e-05 Iterations, force evaluations = 32 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024482 | 0.024482 | 0.024482 | 0.0 | 89.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 2.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.09 Other | | 0.002197 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6954 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6954 -524.70095 -524.70095 -0.056972929 0.055333279 -0.036015221 -0.19023684 -524.70095 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6954 -524.70095 -524.70095 -0.056972929 0.055333279 -0.036015221 -0.19023684 -524.70095 0 7000 -524.70095 -524.70095 0.0066149753 0.0068378415 0.0059005598 0.0071065246 -524.70095 0 7047 -524.70095 -524.70095 -0.0082485533 -0.0056785742 -0.015825092 -0.0032419933 -524.70095 0 Loop time of 0.0790219 on 1 procs for 93 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 = -524.700952529 -524.700952533 -524.700952533 Force two-norm initial, final = 0.00029815 1.36776e-05 Force max component initial, final = 0.00015113 1.2572e-05 Final line search alpha, max atom move = 1 1.2572e-05 Iterations, force evaluations = 93 186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070529 | 0.070529 | 0.070529 | 0.0 | 89.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020797 | 0.0020797 | 0.0020797 | 0.0 | 2.63 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.02 Modify | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.09 Other | | 0.006328 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7047 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7047 -524.70095 -524.70095 0.027892364 -0.041539276 0.025937978 0.09927839 -524.70095 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7047 -524.70095 -524.70095 0.027892364 -0.041539276 0.025937978 0.09927839 -524.70095 0 7081 -524.70095 -524.70095 0.00015100514 -0.0010748652 -0.00016385252 0.0016917332 -524.70095 0 Loop time of 0.0291851 on 1 procs for 34 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 = -524.700952394 -524.700952395 -524.700952395 Force two-norm initial, final = 0.000153461 2.89722e-06 Force max component initial, final = 7.887e-05 1.34397e-06 Final line search alpha, max atom move = 1 1.34397e-06 Iterations, force evaluations = 34 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026048 | 0.026048 | 0.026048 | 0.0 | 89.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 2.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.10 Other | | 0.002333 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7081 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7081 -524.70095 -524.70095 0.03632092 -0.036083655 0.041075976 0.10397044 -524.70095 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7081 -524.70095 -524.70095 0.03632092 -0.036083655 0.041075976 0.10397044 -524.70095 0 7100 -524.70095 -524.70095 -0.0024094914 0.019218036 -0.034881973 0.0084354631 -524.70095 0 7173 -524.70095 -524.70095 5.5942658e-06 -6.178108e-05 9.3345253e-05 -1.4781376e-05 -524.70095 0 Loop time of 0.0781171 on 1 procs for 92 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 = -524.700952315 -524.700952316 -524.700952316 Force two-norm initial, final = 0.000156995 1.0326e-07 Force max component initial, final = 8.25975e-05 7.41565e-08 Final line search alpha, max atom move = 1 7.41565e-08 Iterations, force evaluations = 92 184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06969 | 0.06969 | 0.06969 | 0.0 | 89.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020909 | 0.0020909 | 0.0020909 | 0.0 | 2.68 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.02 Modify | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.08 Other | | 0.006262 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7173 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7173 -524.70095 -524.70095 0.036204624 -0.034218553 0.040809943 0.10202248 -524.70095 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7173 -524.70095 -524.70095 0.036204624 -0.034218553 0.040809943 0.10202248 -524.70095 0 7200 -524.70095 -524.70095 0.0022233024 0.0030520943 0.0029211919 0.00069662096 -524.70095 0 7294 -524.70095 -524.70095 2.8167557e-05 2.6844144e-05 3.2814025e-05 2.4844503e-05 -524.70095 0 Loop time of 0.102513 on 1 procs for 121 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 = -524.700952294 -524.700952295 -524.700952295 Force two-norm initial, final = 0.000155858 3.91953e-08 Force max component initial, final = 8.105e-05 2.60685e-08 Final line search alpha, max atom move = 1 2.60685e-08 Iterations, force evaluations = 121 242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091434 | 0.091434 | 0.091434 | 0.0 | 89.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0027542 | 0.0027542 | 0.0027542 | 0.0 | 2.69 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.01 Modify | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.09 Other | | 0.008221 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7294 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7294 -524.70095 -524.70095 0.036256333 -0.033277891 0.040226208 0.10182068 -524.70095 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7294 -524.70095 -524.70095 0.036256333 -0.033277891 0.040226208 0.10182068 -524.70095 0 7300 -524.70095 -524.70095 0.00027470385 -0.016150045 0.012408917 0.004565239 -524.70095 0 7309 -524.70095 -524.70095 0.0034770043 0.0037704611 0.0034501802 0.0032103716 -524.70095 0 Loop time of 0.0131669 on 1 procs for 15 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 = -524.700952331 -524.700952332 -524.700952332 Force two-norm initial, final = 0.000155538 9.07087e-06 Force max component initial, final = 8.08897e-05 2.99538e-06 Final line search alpha, max atom move = 1 2.99538e-06 Iterations, force evaluations = 15 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011782 | 0.011782 | 0.011782 | 0.0 | 89.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 2.57 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.09 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.11 Other | | 0.001019 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7309 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7309 -524.70095 -524.70095 -0.014646586 0.020313207 -0.016582304 -0.047670662 -524.70095 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7309 -524.70095 -524.70095 -0.014646586 0.020313207 -0.016582304 -0.047670662 -524.70095 0 7333 -524.70095 -524.70095 -0.0072409237 -0.010336635 -0.0043083601 -0.0070777758 -524.70095 0 Loop time of 0.0207701 on 1 procs for 24 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 = -524.700952306 -524.700952306 -524.700952306 Force two-norm initial, final = 7.817e-05 1.05599e-05 Force max component initial, final = 3.78711e-05 8.21176e-06 Final line search alpha, max atom move = 1 8.21176e-06 Iterations, force evaluations = 24 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018516 | 0.018516 | 0.018516 | 0.0 | 89.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 2.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.09 Other | | 0.001693 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7333 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7333 -524.70095 -524.70095 -0.025357207 0.0064191059 -0.024471614 -0.058019112 -524.70095 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7333 -524.70095 -524.70095 -0.025357207 0.0064191059 -0.024471614 -0.058019112 -524.70095 0 7366 -524.70095 -524.70095 3.0482456e-05 -0.00024156203 -0.00018544102 0.00051845042 -524.70095 0 Loop time of 0.02826 on 1 procs for 33 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 = -524.700952294 -524.700952295 -524.700952295 Force two-norm initial, final = 8.06619e-05 1.12238e-06 Force max component initial, final = 4.60923e-05 4.11874e-07 Final line search alpha, max atom move = 1 4.11874e-07 Iterations, force evaluations = 33 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025242 | 0.025242 | 0.025242 | 0.0 | 89.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 2.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.10 Other | | 0.002242 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7366 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7366 -524.70095 -524.70095 -0.018078541 0.016727162 -0.0204795 -0.050483286 -524.70095 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7366 -524.70095 -524.70095 -0.018078541 0.016727162 -0.0204795 -0.050483286 -524.70095 0 7400 -524.70095 -524.70095 -0.00023045236 -0.00061682678 0.0007689704 -0.00084350071 -524.70095 0 7481 -524.70095 -524.70095 5.9932811e-07 -1.647601e-05 1.7666011e-05 6.0798386e-07 -524.70095 0 Loop time of 0.097615 on 1 procs for 115 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 = -524.700952298 -524.700952298 -524.700952298 Force two-norm initial, final = 7.76556e-05 1.92682e-08 Force max component initial, final = 4.01056e-05 1.40345e-08 Final line search alpha, max atom move = 1 1.40345e-08 Iterations, force evaluations = 115 230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.087124 | 0.087124 | 0.087124 | 0.0 | 89.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025864 | 0.0025864 | 0.0025864 | 0.0 | 2.65 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.01 Modify | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.10 Other | | 0.007796 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7481 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7481 -524.70095 -524.70095 0.0090527333 -0.0085282549 0.010180756 0.025505699 -524.70095 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7481 -524.70095 -524.70095 0.0090527333 -0.0085282549 0.010180756 0.025505699 -524.70095 0 7500 -524.70095 -524.70095 -0.00024836092 -0.0025464866 -0.0030862077 0.0048876115 -524.70095 0 7537 -524.70095 -524.70095 0.0011244562 0.001409689 0.00086765472 0.0010960249 -524.70095 0 Loop time of 0.047653 on 1 procs for 56 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 = -524.700952294 -524.700952294 -524.700952294 Force two-norm initial, final = 3.89589e-05 1.58511e-06 Force max component initial, final = 2.02626e-05 1.1199e-06 Final line search alpha, max atom move = 1 1.1199e-06 Iterations, force evaluations = 56 112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042485 | 0.042485 | 0.042485 | 0.0 | 89.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012863 | 0.0012863 | 0.0012863 | 0.0 | 2.70 Output | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.02 Modify | 4.1485e-05 | 4.1485e-05 | 4.1485e-05 | 0.0 | 0.09 Other | | 0.003829 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7537 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7537 -524.70095 -524.70095 0.01017841 -0.0070488394 0.010998043 0.026586025 -524.70095 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7537 -524.70095 -524.70095 0.01017841 -0.0070488394 0.010998043 0.026586025 -524.70095 0 7551 -524.70095 -524.70095 0.00072072307 0.00064815841 0.0011266279 0.00038738295 -524.70095 0 Loop time of 0.012255 on 1 procs for 14 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 = -524.700952294 -524.700952295 -524.700952295 Force two-norm initial, final = 3.93655e-05 2.25093e-06 Force max component initial, final = 2.11208e-05 8.9503e-07 Final line search alpha, max atom move = 1 8.9503e-07 Iterations, force evaluations = 14 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01096 | 0.01096 | 0.01096 | 0.0 | 89.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 2.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.10 Other | | 0.0009623 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:07 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 ***********************************************************